annotate test-data/result_spectral_hk.tab @ 1:454de6290eb0 draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
author bgruening
date Sat, 20 May 2017 12:45:15 -0400
parents 8c1250a8e9bc
children
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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1 ANDS1BWTW6YMT328ZCWP3FUHASSRCN InChI=1S/C23H33FN8O2/c1-34-19-9-8-17(14-18(19)24)28-23-30-21(26-15-6-4-2-3-5-7-15)29-22(31-23)27-16-10-12-32(13-11-16)20(25)33/h8-9,14-16H,2-7,10-13H2,1H3,(H2,25,33)(H3,26,27,28,29,30,31) 11431395
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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3 QLVF6NXBP7S5XFAR1RBYZMBHT5U4KQ InChI=1S/C32H28N2O2/c1-31(2)27-21-26(33-30(35)23-12-8-5-9-13-23)15-16-28(27)34(3)32(31)19-18-25-20-24(14-17-29(25)36-32)22-10-6-4-7-11-22/h4-21H,1-3H3,(H,33,35) 11431397
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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17 551UU5GF92UTBDV8J2LU8G59365H49 InChI=1S/C24H18F3NO4S/c1-15-3-2-4-18(11-15)28-33(30,31)19-8-5-16(6-9-19)12-17-7-10-22-20(13-17)21(24(25,26)27)14-23(29)32-22/h2-11,13-14,28H,12H2,1H3 11431411
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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18 NT4C1RB85493KRDKQ19PW3C6RM9LCD InChI=1S/C25H24FN7O2/c1-3-28-13-15-6-5-7-16(12-15)20-22-19(14-29-25(20)34-18-10-8-17(26)9-11-18)30-24(33(22)4-2)21-23(27)32-35-31-21/h5-12,14,28H,3-4,13H2,1-2H3,(H2,27,32) 11431412
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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20 48M3GBT88F8NKJ8J3APVTRZZYVKHJX InChI=1S/C27H27N3O5/c1-17-22(29-24(35-17)19-11-9-18(15-28)10-12-19)16-34-21-7-4-6-20(14-21)27(2,3)26(33)30-13-5-8-23(30)25(31)32/h4,6-7,9-12,14,23H,5,8,13,16H2,1-3H3,(H,31,32)/t23-/m1/s1 11431414
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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21 1NAF6W66VJN6AH8URK9QKXYXCG1DSX InChI=1S/C26H27N5O4/c1-30-16-22(25(32)28-21-11-12-31(15-21)14-19-5-3-2-4-6-19)24(23(30)26(33)29-34)35-17-20-9-7-18(13-27)8-10-20/h2-10,16,21,34H,11-12,14-15,17H2,1H3,(H,28,32)(H,29,33) 11431415
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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22 6YCJ2M6BW2F7KHSA1HDJAZ97K6GT22 InChI=1S/C22H27N5O5S/c1-3-5-17-11-15-10-14(12-18(31-4-2)20(15)32-17)19(22(28)27-33(25,29)30)26-16-8-6-13(7-9-16)21(23)24/h6-12,19,26H,3-5H2,1-2H3,(H3,23,24)(H,27,28)(H2,25,29,30)/t19-/m1/s1 11431416
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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25 YK91S88LYHS12AZUDKMWK2F4K3DXQP InChI=1S/C30H35NO4/c1-3-26-27-18-24(33)10-13-28(27)35-30(29(26)21-4-8-23(32)9-5-21)22-6-11-25(12-7-22)34-17-16-31-15-14-20(2)19-31/h4-13,18,20,26,29-30,32-33H,3,14-17,19H2,1-2H3/t20-,26-,29-,30-/m1/s1 11431419
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
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35 ANQCNTKX53RRABLMHZWWJCTM2BJLCJ InChI=1S/C14H12O/c1-11(12-6-2-3-7-12)10-14(15)13-8-4-5-9-13/h2-10H,1H3 11431429
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
36 K5V98KNVVKWF7RGPBQ1S5GDKZDTUSJ InChI=1S/C26H21Cl2N5/c1-26(2,18-8-4-3-5-9-18)31-25-23-22(29-16-30-25)24(17-12-14-19(27)15-13-17)33(32-23)21-11-7-6-10-20(21)28/h3-16H,1-2H3,(H,29,30,31) 11431430
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
37 17R8YSYG7SMMXAV5VTGGC1U2QFNPHQ InChI=1S/C23H24BrNO3S/c1-15-21(22(16(2)29-15)28-20-10-8-19(24)9-11-20)12-13-25-14-17-4-6-18(7-5-17)23(26)27-3/h4-11,25H,12-14H2,1-3H3 11431431
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
38 X7AD2L2FHJT58KRBZXTRLW4A4BCL7U InChI=1S/C22H16F6O3S/c23-21(24,25)16-11-17(22(26,27)28)13-18(12-16)32(30,31)20(15-9-5-2-6-10-15)19(29)14-7-3-1-4-8-14/h1-13,19-20,29H/t19-,20-/m1/s1 11431432
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
39 WKR4AYGUJFQZWYA9CHGMPBYFNQFWPA InChI=1S/C21H24BrN5OS/c1-14-18(28-13-23-14)19-24-25-20(26(19)2)29-8-4-7-27-11-16-10-21(16,12-27)15-5-3-6-17(22)9-15/h3,5-6,9,13,16H,4,7-8,10-12H2,1-2H3/t16-,21+/m0/s1 11431433
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
40 GLG1WV8TQXBCT9Q4R6JPUMDAPY8LUB InChI=1S/C25H29Cl2N3O2/c1-14(2)8-11-20-25(18-10-9-17(27)13-19(18)28-24(25)32)21(15-6-5-7-16(26)12-15)22(29-20)23(31)30(3)4/h5-7,9-10,12-14,20-22,29H,8,11H2,1-4H3,(H,28,32)/t20-,21+,22-,25+/m1/s1 11431434
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
41 VAACVZ4VWDPLKKN9JQ9S8674U9P947 InChI=1S/C25H22N4O6/c1-13-4-2-7-18(26-13)27-22(32)14-5-3-6-15(12-14)23(33)29-16-8-9-17(29)21-20(16)24(34)28(25(21)35)11-10-19(30)31/h2-9,12,16-17,20-21H,10-11H2,1H3,(H,30,31)(H,26,27,32)/t16-,17+,20-,21+ 11431435
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
42 1B1DZS61U43B4UMUWZ96L14THCQ83M InChI=1S/C25H22N4O6/c1-16(2)18-11-9-17(10-12-18)13-23(24(30)26-19-5-3-7-21(14-19)28(32)33)25(31)27-20-6-4-8-22(15-20)29(34)35/h3-16H,1-2H3,(H,26,30)(H,27,31) 11431436
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
43 KK224KMHM63YLXYDY8N1LQGRPWR8LN InChI=1S/C24H25F3N4O3/c1-3-34-23(33)18-14-29(2)20-13-21(19(28)12-17(20)22(18)32)31-9-7-30(8-10-31)16-6-4-5-15(11-16)24(25,26)27/h4-6,11-14H,3,7-10,28H2,1-2H3 11431437
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
44 X8B7RWYHQJS62LULYV41RPZDPC5FSP InChI=1S/C21H22N4O7S/c1-10(26)29-8-14-17(30-11(2)27)21(4,32-12(3)28)20(31-14)25-7-13-5-6-15(33)24-18-16(13)19(25)23-9-22-18/h5-7,9,14,17,20H,8H2,1-4H3,(H,22,23,24,33)/t14-,17-,20-,21-/m1/s1 11431438
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
45 M4CKDATBCNFJM3YUP1BMN16UT7SZ3X InChI=1S/C16H33N2O3Si.F6P/c1-5-9-11-17-13-14-18(16-17)12-10-15-22(19-6-2,20-7-3)21-8-4;1-7(2,3,4,5)6/h13-14,16H,5-12,15H2,1-4H3;/q+1;-1 11431439
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
46 M4CKDATBCNFJM3YUP1BWADA5TL8G4W InChI=1S/C16H33N2O3Si/c1-5-9-11-17-13-14-18(16-17)12-10-15-22(19-6-2,20-7-3)21-8-4/h13-14,16H,5-12,15H2,1-4H3/q+1 11431440
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
47 7LXTTMMR4XWSCZS3YQDFWQNWHUV9RY InChI=1S/C24H30N2O8/c1-17(2)25(24(29)20-9-4-19(5-10-20)15-34-26(30)31)14-21(27)16-33-22-11-6-18(7-12-22)8-13-23(28)32-3/h4-7,9-12,17,21,27H,8,13-16H2,1-3H3 11431441
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
48 HP1HBQQDF5XS3AQL31VQQZFM4RZMNQ InChI=1S/C18H22N2O9S2/c1-11-4-6-13(7-5-11)31(25,26)27-10-15-14(29-30(3,23)24)8-16(28-15)20-9-12(2)17(21)19-18(20)22/h4-7,9,14-16H,8,10H2,1-3H3,(H,19,21,22)/t14-,15+,16+/m0/s1 11431442
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
49 TQ9887ZURH25WRX6PNSG5F24TT1F7B InChI=1S/C22H23N2O4PS2/c1-30(25,26)23-21(18-12-6-3-7-13-18)22(19-14-8-4-9-15-19)24(31(2,27)28)29(23)20-16-10-5-11-17-20/h3-17,21-22H,1-2H3/t21-,22-/m1/s1 11431443
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
50 AX6PAYTWPGXN6376WWMHMX2UBTAKSU InChI=1S/C24H34N4O6/c1-5-6-11-28-19-8-7-16(24(33)25-14-22(32)34-4)13-17(19)27-23(28)18(12-15(2)3)26-20(29)9-10-21(30)31/h7-8,13,15,18H,5-6,9-12,14H2,1-4H3,(H,25,33)(H,26,29)(H,30,31) 11431444
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
51 21HRM8R7USTABQBJGJ8Q41LTHN9N19 InChI=1S/C31H26N2O3/c1-21-7-16-29-26(19-21)17-18-33(29)27-14-12-24(13-15-27)23-8-10-25(11-9-23)30(34)32-28(31(35)36)20-22-5-3-2-4-6-22/h2-19,28H,20H2,1H3,(H,32,34)(H,35,36) 11431445
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
52 D2BM1LYS3FYFLF3VPAWHZ4CCLC8DXT InChI=1S/C27H33F3N2O2/c1-25-14-12-19-16(8-11-22-26(19,2)15-13-23(33)32(22)3)18(25)9-10-21(25)31-24(34)17-6-4-5-7-20(17)27(28,29)30/h4-7,13,15-16,18-19,21-22H,8-12,14H2,1-3H3,(H,31,34)/t16-,18-,19-,21-,22+,25-,26+/m0/s1 11431446
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
53 F6C538WCJM7ZPBBPCTZRG2C2Y4H9W2 InChI=1S/C24H30N2O6S/c1-3-4-5-6-18(27)13-17-14-25-23(28)32-21-15-31-22-24(21,25)20(17)11-12-26(22)33(29,30)19-9-7-16(2)8-10-19/h3,7-10,17,20-22H,1,4-6,11-15H2,2H3/t17-,20+,21-,22-,24-/m1/s1 11431447
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
54 DDWDM7G4N3X8RWGPYG78TQ9STP3PQ4 InChI=1S/C28H34N4O3/c1-18(30-17-26(34)21-11-12-27(29)31-16-21)13-19-5-2-6-20(14-19)15-28(35)32-24-9-3-8-23-22(24)7-4-10-25(23)33/h2,4-7,10-12,14,16,18,24,26,30,33-34H,3,8-9,13,15,17H2,1H3,(H2,29,31)(H,32,35)/t18-,24?,26+/m1/s1 11431448
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
55 FDNJ16L7MZ99VUR1CVGMH7PWLQH6SR InChI=1S/C27H34N6O2/c1-4-24(34)29-21-9-7-8-18(16-21)17-28-26(35)19-12-14-20(15-13-19)30-27-31-23-11-6-5-10-22(23)25(32-27)33(2)3/h5-11,16,19-20H,4,12-15,17H2,1-3H3,(H,28,35)(H,29,34)(H,30,31,32) 11431449
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
56 LACNG7876Z9US3VBF1BVBJFWR3RQ7H InChI=1S/C27H34N6O2/c1-3-16-33-26(34)24-25(32(27(33)35)17-14-21-12-8-9-13-22(21)28)30-23(31(24)18-15-29-4-2)19-20-10-6-5-7-11-20/h5-13,29H,3-4,14-19,28H2,1-2H3 11431450
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
57 LT2TRKT288VS6XJ5DUYKC8H8SC4L3S InChI=1S/C20H42N4O5Si2/c1-19(2,3)30(9,10)28-14-13-27-17(18(25)24(7)26-8)16(15(14)22-23-21)29-31(11,12)20(4,5)6/h14-17H,13H2,1-12H3/t14-,15-,16-,17-/m1/s1 11431451
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
58 4546SDPPTY4B2NWN2AAQTS86JK6Y32 InChI=1S/C28H52N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28(34)21-19-26-32(24-18-25-33(26)28)23-17-16-22-31-27(29)30/h2,19,21,34H,1,3-18,20,22-25H2,(H4,29,30,31)/q+1 11431452
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
59 CUQPWQT3GAGZ7X31RGUA3XPTJQBFVP InChI=1S/C21H22ClF3N2O3S/c22-16-9-11-17(12-10-16)31(29,30)27(19-4-2-1-3-18(19)20(26)28)13-14-5-7-15(8-6-14)21(23,24)25/h5-12,18-19H,1-4,13H2,(H2,26,28)/t18-,19-/m1/s1 11431453
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
60 TJYNS7AN327X3QJLT1G8GFM15VW9JC InChI=1S/C26H23ClN4O3/c1-33-19-7-8-22-20(12-19)25(21(27)14-29-22)17-4-2-16(3-5-17)10-11-28-13-18-6-9-23-26(30-18)31-24(32)15-34-23/h2-9,12,14,28H,10-11,13,15H2,1H3,(H,30,31,32) 11431454
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
61 TPTRDPUQXC4WAK7ZDKCH3KHA7NQQ19 InChI=1S/C27H24ClFN4O/c28-22-13-24-25(14-23(22)29)33-26(32-24)16-34-27(20-8-10-31-11-9-20)19-6-4-18(5-7-19)21-3-1-2-17(12-21)15-30/h1-7,12-14,20,27,31H,8-11,16H2,(H,32,33) 11431455
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
62 MFKRWSGHK42PUT8SP2MGCBDQ6F62YP InChI=1S/C27H27ClN4O2/c28-22-12-13-31(19-22)14-15-32-26-17-23(9-8-21(26)18-29-32)30-27(33)16-20-6-10-25(11-7-20)34-24-4-2-1-3-5-24/h1-11,17-18,22H,12-16,19H2,(H,30,33) 11431456
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
63 QGCGRQ3Y88YTR7ABN61FR7UVCUX3FV InChI=1S/C23H27ClN4O3S/c1-15-12-28(23(30)26-18-5-3-17(24)4-6-18)10-9-27(15)13-19(29)14-31-20-7-8-22-21(11-20)25-16(2)32-22/h3-8,11,15,19,29H,9-10,12-14H2,1-2H3,(H,26,30)/t15-,19+/m0/s1 11431457
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
64 KFBV28AC125VYLQFSBLLWCJDB1198Y InChI=1S/C29H31ClN2O2/c1-20(26-18-24(30)17-21-6-4-5-7-25(21)26)32(3)28(33)19-29(11-13-31(2)14-12-29)23-8-9-27-22(16-23)10-15-34-27/h4-10,15-18,20H,11-14,19H2,1-3H3 11431458
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
65 JXZMVL47X6SNTMLVTPGRKNBUK64WBG InChI=1S/C27H20O2.2CH3.Ga/c28-24-16-14-20-10-4-6-12-22(20)26(24)27-23-13-7-5-11-21(23)15-17-25(27)29-18-19-8-2-1-3-9-19;;;/h1-17,28H,18H2;2*1H3; 11431459
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
66 JXZMVL47X6SNTMLVTPGZP7UC6AVAWN InChI=1S/C27H20O2/c28-24-16-14-20-10-4-6-12-22(20)26(24)27-23-13-7-5-11-21(23)15-17-25(27)29-18-19-8-2-1-3-9-19/h1-17,28H,18H2 11431460
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
67 8LMYXAPLR6B22CRYKLXUPH2TH6RJNZ InChI=1S/C23H23F2N3O6/c1-13(29)26-10-18-11-28(23(32)34-18)17-7-19(24)22(20(25)8-17)16-5-3-15(4-6-16)9-27-21(31)12-33-14(2)30/h3-8,18H,9-12H2,1-2H3,(H,26,29)(H,27,31)/t18-/m0/s1 11431461
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
68 V2GBFKHMFH7YCVPXYX4X2VHLFY41QG InChI=1S/C23H24F3N5O3/c1-30(2)23(32)17-7-12(10-31(17)3)34-19-8-13-16(9-18(19)33-4)27-11-28-22(13)29-15-6-5-14(24)20(25)21(15)26/h5-6,8-9,11-12,17H,7,10H2,1-4H3,(H,27,28,29)/t12-,17+/m0/s1 11431462
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
69 VM3SGU4GDBJQHSL96AJNRCNM4JJCFL InChI=1S/C20H33N3O10/c1-11(24)23-17-19(32-14(4)27)18(31-13(3)26)15(10-30-12(2)25)33-20(17)29-9-5-6-16(28)22-8-7-21/h15,17-20H,5-10,21H2,1-4H3,(H,22,28)(H,23,24)/t15-,17-,18-,19-,20-/m1/s1 11431463
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
70 NN971TBLYA6GQX7GRLXJ9YTCURUNJR InChI=1S/C21H25N5O6S/c1-5-13(15-10-9-11(2)32-15)24-20-16(18(19(22)28)33(30,31)25-20)23-14-8-6-7-12(17(14)27)21(29)26(3)4/h6-10,13,23,27H,5H2,1-4H3,(H2,22,28)(H,24,25)/t13-/m1/s1 11431464
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
71 4JYJHDUAQT5YZQCZLSS1P518H69P14 InChI=1S/C26H29N5O4/c1-30(2)23(32)10-9-17-7-6-8-20(13-17)31-12-11-18-16-27-26(29-25(18)31)28-19-14-21(33-3)24(35-5)22(15-19)34-4/h6-8,11-16H,9-10H2,1-5H3,(H,27,28,29) 11431465
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
72 U5FNHTJVQ35GCZML4X8P469MMR9HW1 InChI=1S/C27H26NO3PS/c1-26(2)25(28-27(3,4)33-26)32(29)30-21-15-13-17-9-5-7-11-19(17)23(21)24-20-12-8-6-10-18(20)14-16-22(24)31-32/h5-16,25,28H,1-4H3 11431466
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
73 ZY36LKFM6LKXG8KSHUXBND7S9TKN14 InChI=1S/C28H33N3O4/c1-5-17-13(3)25(27(32)33)30-19(17)11-21-23-15-7-9-16(10-8-15)24(23)22(29-21)12-20-18(6-2)14(4)26(31-20)28(34)35/h7,9,15-16,29-31H,5-6,8,10-12H2,1-4H3,(H,32,33)(H,34,35)/t15-,16+ 11431467
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
74 WYR8LLGFWW9VQJBXMNCNYU5LBTCNX1 InChI=1S/C27H33N5O3/c1-7-21-26(30-24-19-12-10-9-11-18(19)14-22(24)35-17(4)33)32(8-2)27(34)25(29-21)20-15-28-23(31(5)6)13-16(20)3/h9-13,15,22,24,30H,7-8,14H2,1-6H3/t22-,24+/m0/s1 11431468
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
75 BG7CZRTSPPJNAC7PLQF1YZ18T72XG6 InChI=1S/C14H30Si2.2C5H5.Zr/c1-15(2,3)11-13-9-7-8-10-14(13)12-16(4,5)6;2*1-2-4-5-3-1;/h11-14H,7-10H2,1-6H3;2*1-5H;/q-2;;;+2 11431469
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
76 BG7CZRTSPPJNAC7PLQFZV5XHXPX18R InChI=1S/C14H32Si2/c1-15(2,3)11-13-9-7-8-10-14(13)12-16(4,5)6/h13-14H,7-12H2,1-6H3 11431470
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
77 1DH2C3YTZBHK5BLVWN34HC7HV3HS76 InChI=1S/C16H17N7O4S.2ClH/c1-8-7-28-16-20-13(9(22(8)16)6-19-21-15(17)18)12-10(26-2)4-5-11(27-3)14(12)23(24)25;;/h4-7H,1-3H3,(H4,17,18,21);2*1H/b19-6+;; 11431471
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
78 1URTJFXD663NPP17LU1695KBX1YZXX InChI=1S/C23H24P.F6P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;1-7(2,3,4,5)6/h3-17H,1,18-19H2,2H3;/q+1;-1 11431472
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
79 1URTJFXD663NPP17LU1W2U53GZSUP4 InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17H,1,18-19H2,2H3/q+1 11431473
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
80 ZHTK5F4GFZ3URMD8WKTV1S7F48RDP2 InChI=1S/C22H16F4N4O4/c1-27-21(33)18-11-15(7-8-28-18)34-14-4-2-3-12(9-14)19(31)29-30-20(32)13-5-6-17(23)16(10-13)22(24,25)26/h2-11H,1H3,(H,27,33)(H,29,31)(H,30,32) 11431474
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
81 V5QLUXKH7WP7WAHBN3P8441V72MRXV InChI=1S/C22H16F4N4O4/c1-27-21(33)18-11-15(8-9-28-18)34-14-5-2-12(3-6-14)19(31)29-30-20(32)13-4-7-17(23)16(10-13)22(24,25)26/h2-11H,1H3,(H,27,33)(H,29,31)(H,30,32) 11431475
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
82 M3M2XT38NGW21288NG4F47UTFH4Z36 InChI=1S/C26H25Cl2F2NO/c1-26(2,32)24(18-11-22(29)13-23(30)12-18)19-14-31(15-19)25(16-6-8-20(27)9-7-16)17-4-3-5-21(28)10-17/h3-13,19,24-25,32H,14-15H2,1-2H3 11431476
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
83 JCTLNKA1JWXUPT45FLP6VQYYBY819Q InChI=1S/C24H17F5N2O3/c25-18-4-2-1-3-16(18)15-7-6-14(10-17(15)24(27,28)29)22-31-20-8-5-13(9-21(20)34-22)11-30-12-19(26)23(32)33/h1-10,19,30H,11-12H2,(H,32,33) 11431477
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
84 K77Q6SFFZ3MDB9KHVG9CD6QURTGCTN InChI=1S/C23H16F4N2O3S/c1-31-18-10-8-14(12-19(18)32-2)29(22-28-17-5-3-4-6-20(17)33-22)21(30)15-9-7-13(11-16(15)24)23(25,26)27/h3-12H,1-2H3 11431478
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
85 ALZ1VYG3LJUBWXPX5H6MZHS3UY1MKG InChI=1S/C24H27Cl2N3OS/c1-16-14-28(15-17(2)27(16)3)22-7-5-4-6-18(22)12-23-24(30)29(10-11-31-23)19-8-9-20(25)21(26)13-19/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3/b23-12+ 11431479
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
86 5UU7M6BXSJD1SYFNZZLTTPZB58XDW6 InChI=1S/C24H27F3N4O3/c1-2-3-4-5-10-21(32)29-17-11-12-20(28-15-17)31-14-13-30(16-22(31)33)23(34)18-8-6-7-9-19(18)24(25,26)27/h6-9,11-12,15H,2-5,10,13-14,16H2,1H3,(H,29,32) 11431480
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
87 B5X67FSJ1MW8XA6L9BNXRPJPSLDHSS InChI=1S/C20H22F2N8O2S/c1-32-20(33)24-10-14-11-30(26-25-14)15-8-16(21)19(17(22)9-15)29-6-4-28(5-7-29)18(31)12-27-3-2-23-13-27/h2-3,8-9,11,13H,4-7,10,12H2,1H3,(H,24,33) 11431481
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
88 K8C59CHPD44QLUMAZ86AGWFT8VHK3R InChI=1S/C22H36O11/c1-14(24)29-13-18-19(30-15(2)25)20(31-16(3)26)21(32-17(4)27)22(33-18)28-12-10-8-6-5-7-9-11-23/h18-23H,5-13H2,1-4H3/t18-,19-,20+,21-,22-/m1/s1 11431482
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
89 1DDJUZZ59BFNXN56ZRAJ5R6YKALT5Q InChI=1S/C25H32O9/c1-12(26)32-18-7-9-23(4,5)25(30)22(34-14(3)28)21(33-13(2)27)19-16(24(18,25)6)11-17-15(20(19)29)8-10-31-17/h8,10,16,18-19,21-22,30H,7,9,11H2,1-6H3/t16-,18-,19+,21+,22-,24-,25+/m0/s1 11431483
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
90 5S3DNRCJHJCKS4APG6N4SLYWPHVXQ9 InChI=1S/C24H32N2O8/c1-24(2,3)34-23(30)26-17(12-14-19(26)21(28)32-5)11-13-18(20(27)31-4)25-22(29)33-15-16-9-7-6-8-10-16/h6-10,13,17,19H,11-12,14-15H2,1-5H3,(H,25,29)/b18-13-/t17-,19-/m0/s1 11431484
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
91 SXQJ8LX99Z9GR331GQYWYX5TPHGV8S InChI=1S/C19H32F4N2O5S/c1-9(2)14(19(23)15(28)12(26)13(27)17(30-19)31-3)25-16(29)10-8-18(22,6-7-24-10)5-4-11(20)21/h9-15,17,24,26-28H,4-8H2,1-3H3,(H,25,29)/t10?,12-,13-,14?,15-,17-,18?,19-/m0/s1 11431485
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
92 ZUB6JBMN7YZFQHR5M2LVSUURLMGF81 InChI=1S/C26H28N4O5/c1-16(31)19-14-23(34-2)24(35-3)15-22(19)29-25(32)13-10-17-8-11-18(12-9-17)28-26(33)30-21-7-5-4-6-20(21)27/h4-9,11-12,14-15H,10,13,27H2,1-3H3,(H,29,32)(H2,28,30,33) 11431486
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
93 LLDPNZD7M8F9MW43YR55XJC8MAFMJF InChI=1S/C26H28N4O5/c1-33-21-10-7-19(8-11-21)27-13-14-28-25(31)22(15-18-5-3-2-4-6-18)30-26(32)29-20-9-12-23-24(16-20)35-17-34-23/h2-12,16,22,27H,13-15,17H2,1H3,(H,28,31)(H2,29,30,32)/t22-/m0/s1 11431487
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
94 QWGB7F5ZFR6NS6AXY2KNA9U88KPJJ1 InChI=1S/C24H16N2O5S2/c27-26-24(33(30,31)22-12-10-18-6-2-4-8-20(18)16-22)14-13-23(25-26)32(28,29)21-11-9-17-5-1-3-7-19(17)15-21/h1-16H 11431488
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
95 JC1CCCTGPP1ZPJTA1CJPG9F4L5817W InChI=1S/C28H28Si2.Fe/c1-29(2,26-17-13-19-9-5-6-10-20(19)26)30(3,4)27-18-16-25-23-14-15-24(28(25)27)22-12-8-7-11-21(22)23;/h5-18,23-24H,1-4H3;/q;+2/t23-,24+;/m0./s1 11431489
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
96 JC1CCCTGPP1ZPJTA1CJ11KPY1YF52M InChI=1S/C28H28Si2/c1-29(2,26-17-13-19-9-5-6-10-20(19)26)30(3,4)27-18-16-25-23-14-15-24(28(25)27)22-12-8-7-11-21(22)23/h5-18,23-24H,1-4H3/t23-,24+/m0/s1 11431490
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
97 MCC4KMT4XTQ6RSXGH8SP9V2X3DWBBD InChI=1S/C26H32N6O3/c1-27-24-14-20-21(15-28-24)29-16-30-25(20)31-18-7-8-22(23(13-18)34-2)35-19-9-11-32(12-10-19)26(33)17-5-3-4-6-17/h7-8,13-17,19H,3-6,9-12H2,1-2H3,(H,27,28)(H,29,30,31) 11431491
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
98 MB6NAVX86XVPVCP6RVG59XKAG23J8N InChI=1S/C27H40O7/c1-25(2)29-16-22-20(33-25)11-10-19-21(31-22)14-24-27(4,34-19)17-26(3,23(32-24)12-13-28)30-15-18-8-6-5-7-9-18/h5-9,19-24,28H,10-17H2,1-4H3/t19-,20+,21+,22-,23+,24-,26-,27+/m1/s1 11431492
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
99 MQ1JBWP9Y1U78K29VPZ9M77J4DDSCQ InChI=1S/C26H24N2O3S2/c1-2-31-24(29)21-22(18-12-6-3-7-13-18)27-26(30)28-23(21)25(32-19-14-8-4-9-15-19)33-20-16-10-5-11-17-20/h3-17,22,25H,2H2,1H3,(H2,27,28,30) 11431493
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
100 367GG2G842SDCLG4VL18HZNTTGZW5D InChI=1S/C27H36N6O2/c1-21-9-2-3-10-22(21)24-23-11-4-5-15-32(23)27(35)33(25(24)34)16-7-6-14-30-17-19-31(20-18-30)26-28-12-8-13-29-26/h2-3,8-10,12-13,23-24H,4-7,11,14-20H2,1H3/t23-,24-/m1/s1 11431494
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
101 RBCTQP2VNRQGJKNSU7JH8RT4DF53L2 InChI=1S/C27H32N4O2S/c32-26(28-15-7-18-31-16-4-5-17-31)25(20-24-10-6-19-34-24)30-27(33)29-23-13-11-22(12-14-23)21-8-2-1-3-9-21/h1-3,6,8-14,19,25H,4-5,7,15-18,20H2,(H,28,32)(H2,29,30,33)/t25-/m0/s1 11431495
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
102 M1WJLTXQ2KRUUR1W4GXDAHBT1VHA37 InChI=1S/C23H44O8Si/c1-21(2,3)32(9,10)29-15-13-11-12-14-18(28-17-25-6)20-19(16-24)30-22(4,26-7)23(5,27-8)31-20/h18-20,24H,11,13,15-17H2,1-10H3/t18-,19-,20+,22-,23-/m1/s1 11431496
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
103 Z86G2LHVHB27QK42V7W4XYJMNBZV5A InChI=1S/C25H40N4O3S/c1-8-32-18-12-16-26-17-15-25(19-13-10-9-11-14-19)29(21(31)24(5,6)7)28-22(33-25)27-20(30)23(2,3)4/h9-11,13-14,26H,8,12,15-18H2,1-7H3,(H,27,28,30) 11431497
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
104 WCLCA1ARDWANQH1W87V9MPTYXB3F2B InChI=1S/C30H52O4/c1-4-7-10-13-14-15-16-17-20-23-30(32-24-25-33-30)26-27-29(28(31)34-27,21-18-11-8-5-2)22-19-12-9-6-3/h11-12,18-19,27H,4-10,13-17,20-26H2,1-3H3/b18-11+,19-12+ 11431498
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
105 G16CW1L8M34RNUXQTMUQBVMHA63UJR InChI=1S/C28H54N5O/c1-25(2)17-12-9-7-5-3-4-6-8-10-13-19-28(34)20-18-26-32(23-16-24-33(26)28)22-15-11-14-21-31-27(29)30/h18,20,25,34H,3-17,19,21-24H2,1-2H3,(H4,29,30,31)/q+1 11431499
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
106 3WMCQXH2BK4S6A38YS6VDZLKU28KZ8 InChI=1S/C29H52O3Si/c1-21(2)13-12-19-29(8)24-16-14-22(3)23(15-17-26(30)31-9)28(24,7)20-18-25(29)32-33(10,11)27(4,5)6/h13,23-25H,3,12,14-20H2,1-2,4-11H3/t23-,24-,25+,28-,29+/m1/s1 11431500
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
107 JSDRFTKRTKGFGL68S55WVXZN1X3BJC InChI=1S/C26H25ClN4O3/c27-23-11-5-18-14-19(4-10-22(18)29-23)26(34)28-15-17-13-25(33)31(16-17)21-8-6-20(7-9-21)30-12-2-1-3-24(30)32/h4-11,14,17H,1-3,12-13,15-16H2,(H,28,34) 11431501
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
108 7V6LHMGUW7XYD58YTNNJBZ1QS43QZF InChI=1S/C20H17ClN4O4S2/c1-2-3-18(26)24-31(27,28)20-23-25-12-17(22-19(25)30-20)13-4-8-15(9-5-13)29-16-10-6-14(21)7-11-16/h4-12H,2-3H2,1H3,(H,24,26) 11431502
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
109 PPVMJNX8ZUMMSD7CJA3ZP9B56M1755 InChI=1S/C24H33ClN4O4/c1-16(30)3-4-23(31)29-11-5-17(6-12-29)15-28-9-7-18(8-10-28)27-24(32)19-13-20(25)21(26)14-22(19)33-2/h3-4,13-14,17-18H,5-12,15,26H2,1-2H3,(H,27,32)/b4-3+ 11431503
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
110 NMJG4AFF22982RC6417L4UH1DX3R1F InChI=1S/C24H29ClN2O4S/c1-26(2)17-18-7-6-8-19(15-18)23(28)11-12-24(29)21-16-20(9-10-22(21)25)32(30,31)27-13-4-3-5-14-27/h6-10,15-16H,3-5,11-14,17H2,1-2H3 11431504
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
111 9NV2QQPFBA9MRSCQY65DXDRSHUKQBA InChI=1S/C22H25ClN4O2S2/c1-15-24-20-12-17(6-7-21(20)31-15)29-14-16(28)13-26-8-10-27(11-9-26)22(30)25-19-5-3-2-4-18(19)23/h2-7,12,16,28H,8-11,13-14H2,1H3,(H,25,30)/t16-/m1/s1 11431505
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
112 J6711F8MDAK1A8PNVSV4XMTJZ2FW4D InChI=1S/C13H15O.3C4H9.Sn/c1-2-3-11-14-12-7-10-13-8-5-4-6-9-13;3*1-3-4-2;/h2,4-10,12H,1,3,11H2;3*1,3-4H2,2H3;/b10-7+;;;; 11431506
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
113 BDNNWH13851VU2NBZTNJVH1DKQ55HG InChI=1S/C22H22Cl2N4O2S/c1-26(2)12-13-27(3)21(30)19-14-31-22(25-19)28(16-10-8-15(23)9-11-16)20(29)17-6-4-5-7-18(17)24/h4-11,14H,12-13H2,1-3H3 11431507
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
114 8U6HC1CFYRKDKS5TBGD3X4JTRJYMUT InChI=1S/C21H18F3N5O3S/c22-21(23,24)32-15-5-3-14(4-6-15)28-19(31)16-2-1-8-27-20(16)33-12-13-7-9-26-17(10-13)29-18(30)11-25/h1-10H,11-12,25H2,(H,28,31)(H,26,29,30) 11431508
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
115 FCL6S3LJKDRTA8P3HLBSDXY1VRH4HX InChI=1S/C22H29BrN4OS/c1-26-20(16-7-10-28-11-8-16)24-25-21(26)29-12-2-9-27-14-18-13-22(18,15-27)17-3-5-19(23)6-4-17/h3-6,16,18H,2,7-15H2,1H3/t18-,22+/m0/s1 11431509
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
116 U4RFVPXAF5YJN2HFN8185V8FATCNA7 InChI=1S/C24H26F3N3O4/c1-15(2)30-20(28-21(29-30)17-7-9-18(10-8-17)24(25,26)27)14-33-13-16-5-11-19(12-6-16)34-23(3,4)22(31)32/h5-12,15H,13-14H2,1-4H3,(H,31,32) 11431510
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
117 LBT9NU36DUBDYCKMS1HQKMZ5RU967W InChI=1S/C28H23N5O3/c1-29-27(35)24-17-20(14-15-30-24)36-19-12-13-25-23(16-19)32-28(33(25)2)31-22-11-7-6-10-21(22)26(34)18-8-4-3-5-9-18/h3-17H,1-2H3,(H,29,35)(H,31,32) 11431511
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
118 B6BR2X2FXU6BDYP9UXXRZ79BNJ4HPV InChI=1S/C27H23N7O2/c28-25-24-26(33-27(29)32-25)30-15-20(31-24)16-34-21-8-5-4-7-18(21)11-12-19-14-17(10-13-22(19)34)6-2-1-3-9-23(35)36/h4-5,7-8,10-15H,1,3,9,16H2,(H,35,36)(H4,28,29,30,32,33) 11431512
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
119 DZ6QU82PP4K4PND151LHLP2CVZXAHV InChI=1S/C30H27N3O3/c31-18-21-9-11-28-25(16-21)23(19-33-28)8-4-5-13-32-14-15-35-24-10-12-29-26(17-24)30(34)27(20-36-29)22-6-2-1-3-7-22/h1-3,6-7,9-12,16-17,19-20,32-33H,4-5,8,13-15H2 11431513
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
120 Y6XM92FM8HAC56PJ73F9N75JYMTV11 InChI=1S/C26H27N3O4S/c27-29-28-23-25(32-17-20-12-6-2-7-13-20)24(30)22(18-31-16-19-10-4-1-5-11-19)33-26(23)34-21-14-8-3-9-15-21/h1-15,22-26,30H,16-18H2/t22-,23?,24-,25-,26+/m1/s1 11431514
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
121 823LA1ZYFW3HTJWGQ99YZ5CXG7X7R3 InChI=1S/C29H35NO5/c1-4-25-26(34-2)15-23(16-27(25)35-3)29(33)24(18-30-10-9-19(17-30)14-28(31)32)13-20-11-21-7-5-6-8-22(21)12-20/h5-10,15-17,20,24,29,33H,4,11-14,18H2,1-3H3,(H,31,32)/t24-,29+/m0/s1 11431515
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
122 GYB9T3L3SRQZJULNWPP4DCANBTNTH7 InChI=1S/C28H35N3O4/c1-17-13-19(14-18(2)24(17)35-28(6,7)26(33)34)16-29-25(32)23-15-22(30-31(23)8)20-9-11-21(12-10-20)27(3,4)5/h9-15H,16H2,1-8H3,(H,29,32)(H,33,34) 11431516
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
123 4YUNVB8QUJDRJ7TFVWDRTFJ9LA7PCW InChI=1S/C28H35N3O4/c1-34-22-10-11-25-24(19-22)23-12-15-31(14-6-5-9-26(32)33)28(27(23)29-25)13-16-30(20-28)17-18-35-21-7-3-2-4-8-21/h2-4,7-8,10-11,19,29H,5-6,9,12-18,20H2,1H3,(H,32,33) 11431517
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
124 TSZDL3RBJQATV4W8GH6B9YY4RA7VYH InChI=1S/C19H28NO5PS3/c1-5-24-26(23,25-6-2)18-16(14-9-11-15(12-10-14)20(21)22)13-17(27-7-3)29-19(18)28-8-4/h9-12,16-17H,5-8,13H2,1-4H3/t16-,17-/m1/s1 11431518
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
125 DZ8WCJCSGSXBXTB22DL2ZSB5HFUZG3 InChI=1S/C28H51NO3Si/c1-7-8-9-10-11-12-13-14-18-21-27(31)29-25(23-32-33(5,6)28(2,3)4)22-26(30)24-19-16-15-17-20-24/h15-17,19-20,25-26,30H,7-14,18,21-23H2,1-6H3,(H,29,31)/t25-,26-/m1/s1 11431519
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
126 S8X6RPL4PGYT26RB23HZ8HF381S7G5 InChI=1S/C12H16O2.6CO.2Co/c1-3-5-11-6-4-7-12(9-8-11)14-10(2)13;6*1-2;;/h4,7,11-12H,3,5-6H2,1-2H3;;;;;;;; 11431520
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
127 S8X6RPL4PGYT26RB23HAX9J4GL128P InChI=1S/C12H16O2/c1-3-5-11-6-4-7-12(9-8-11)14-10(2)13/h4,7,11-12H,3,5-6H2,1-2H3 11431521
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
128 PDZA5KB6VB7BBM855CW5GXLW2ZQ6US InChI=1S/C22H18BrF2NO4/c1-13-9-19(30-12-16-7-8-17(24)10-18(16)25)20(23)21(27)26(13)11-14-3-5-15(6-4-14)22(28)29-2/h3-10H,11-12H2,1-2H3 11431522
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
129 C6UMK9HP8XLJPL1QYZTR48XSBM1LWZ InChI=1S/C24H23BrF3NO/c1-22(12-5-7-16-6-4-9-19(25)21(16)22)15-23(30,24(26,27)28)14-17-11-13-29-20-10-3-2-8-18(17)20/h2-4,6,8-11,13,30H,5,7,12,14-15H2,1H3 11431523
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
130 1Y2WBSY78H4NL9FQ7ZWLRVBTHNNGLT InChI=1S/C21H23N2O9P/c1-13-10-23(21(26)22-20(13)25)18-7-6-17(31-18)12-30-33(27)29-11-16-5-3-4-15(19(16)32-33)8-9-28-14(2)24/h3-7,10,17-18H,8-9,11-12H2,1-2H3,(H,22,25,26)/t17-,18+,33?/m0/s1 11431524
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
131 6KGSKVF5TMTZS7P3DCHM3RAPJJD1HD InChI=1S/C22H21F7N2O2/c1-12(14-7-15(21(24,25)26)9-16(8-14)22(27,28)29)33-19-11-31(20(32)30-2)10-18(19)13-3-5-17(23)6-4-13/h3-9,12,18-19H,10-11H2,1-2H3,(H,30,32)/t12-,18-,19+/m1/s1 11431525
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
132 WX3J95LM8UPSL6CA5YGXFA6VXQCCLX InChI=1S/C27H32N3.BrH/c1-30(17-9-8-16-28)25-14-15-26(30)19-22(18-25)20-27(21-29,23-10-4-2-5-11-23)24-12-6-3-7-13-24;/h2-7,10-13,22,25-26H,8-9,14-15,17-20H2,1H3;1H/q+1;/p-1 11431526
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
133 WX3J95LM8UPSL6CA5YG3WB9NH7T7GN InChI=1S/C27H32N3/c1-30(17-9-8-16-28)25-14-15-26(30)19-22(18-25)20-27(21-29,23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,10-13,22,25-26H,8-9,14-15,17-20H2,1H3/q+1 11431527
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
134 22AFA3HGVGUFBX5MW82JVC6VDFZ73X InChI=1S/C20H23FN6O5S/c21-16-9-13(26-12-15(32-20(26)28)10-23-19(22)33)1-3-17(16)25-7-5-24(6-8-25)11-14-2-4-18(31-14)27(29)30/h1-4,9,15H,5-8,10-12H2,(H3,22,23,33) 11431528
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
135 KNK3XNCD177BZUPCCRGLJ7DAL51DCG InChI=1S/C26H35N3O.2ClH/c30-26(27-25-15-9-11-22-10-6-7-14-24(22)25)16-5-2-8-17-28-18-20-29(21-19-28)23-12-3-1-4-13-23;;/h1,3-4,6-7,10,12-14,25H,2,5,8-9,11,15-21H2,(H,27,30);2*1H 11431529
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
136 KNK3XNCD177BZUPCCRGHU2SN2FC1V9 InChI=1S/C26H35N3O/c30-26(27-25-15-9-11-22-10-6-7-14-24(22)25)16-5-2-8-17-28-18-20-29(21-19-28)23-12-3-1-4-13-23/h1,3-4,6-7,10,12-14,25H,2,5,8-9,11,15-21H2,(H,27,30) 11431530
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
137 GFD3H5QCZT5LKCUFP6G6LDSZWUVBH1 InChI=1S/C20H26N6O6S/c21-20(25-30)24-16-8-6-14(7-9-16)10-22-18(28)11-23-19(29)17(12-27)26-33(31,32)13-15-4-2-1-3-5-15/h1-9,17,26-27,30H,10-13H2,(H,22,28)(H,23,29)(H3,21,24,25)/t17-/m1/s1 11431531
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
138 JY277V9ZGH33TFSG3ZXPFV73NCC18W InChI=1S/C28H26N6O2/c1-3-4-12-34-22-9-6-16(36-28-29-10-5-11-30-28)13-18(22)24-19-14-31-27(35)25(19)23-17(26(24)34)7-8-21-20(23)15-33(2)32-21/h5-6,9-11,13,15H,3-4,7-8,12,14H2,1-2H3,(H,31,35) 11431532
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
139 BKBQ2M9RCTWD1NCWX24G13QN2TP7D4 InChI=1S/C24H31FN2O5S/c1-16(18-11-12-21(20(25)14-18)27-33(5,30)31)22(28)26-19(13-17-9-7-6-8-10-17)15-32-23(29)24(2,3)4/h6-12,14,16,19,27H,13,15H2,1-5H3,(H,26,28) 11431533
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
140 RJ3TVLNAFJ1MK3ZKU3XYFPCWUHAAZP InChI=1S/C28H34N2O5/c1-5-29(6-2)28(31)22-11-7-8-12-25(22)35-19-24-23-17-27(33-4)26(32-3)16-20(23)13-14-30(24)18-21-10-9-15-34-21/h7-12,15-17,24H,5-6,13-14,18-19H2,1-4H3 11431534
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
141 KLJSQY2ALZYAFVDAXZ68W18G35XMNH InChI=1S/C28H34N2O5/c1-19(2)18-34-29-17-20(3)25(28(31)32)16-22-10-12-24(13-11-22)33-15-14-26-21(4)35-27(30-26)23-8-6-5-7-9-23/h5-13,17,19-20,25H,14-16,18H2,1-4H3,(H,31,32)/b29-17+ 11431535
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
142 W728MVANWAJY4245QQXCUC28RYDVNN InChI=1S/C30H30N4O2/c1-36-25-12-13-26-27(20-25)29(24-10-6-3-7-11-24)28(21-31)34(30(26)35)19-18-32-14-16-33(17-15-32)22-23-8-4-2-5-9-23/h2-13,20H,14-19,22H2,1H3 11431536
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
143 DGZ5H9C962YQQW2D1VP1MTMMJ3JHJY InChI=1S/C27H42O7/c1-7-8-19(2)15-20(3)25(28)24(17-32-18-31-14-13-29-5)26-21(4)16-33-27(34-26)22-9-11-23(30-6)12-10-22/h7-12,15,19,21,24-28H,13-14,16-18H2,1-6H3/b8-7-,20-15+/t19-,21+,24+,25+,26-,27?/m0/s1 11431537
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
144 96DUF3W2RH3P44886D6RVB7J6ZPJD3 InChI=1S/C28H46O6/c1-17(6-9-25(32)33-4)20-7-8-21-26-22(16-24(31)28(20,21)3)27(2)11-10-19(34-13-5-12-29)14-18(27)15-23(26)30/h12,17-24,26,30-31H,5-11,13-16H2,1-4H3/t17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1 11431538
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
145 GQ7DMVWRLS6N9QNQRL28W4B5C6FB3C InChI=1S/C27H46N2O5/c1-2-33-24(30)11-8-6-4-3-5-7-9-14-34-25(31)12-10-13-28-26(32)29-27-18-21-15-22(19-27)17-23(16-21)20-27/h21-23H,2-20H2,1H3,(H2,28,29,32) 11431539
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
146 TZCQ8L954U85NF6LMATY8PLWP7BUBU InChI=1S/C28H50O4Si/c1-16(2)33(17(3)4,18(5)6)32-20-14-22-24-21(25(24,8)9)13-19(7)27-23(31-27)11-12-26(15-20,30-10)28(22,27)29/h16-24,29H,11-15H2,1-10H3/t19-,20+,21-,22+,23+,24-,26-,27+,28-/m1/s1 11431540
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
147 4XQYJ5PTUZ31WZL1S4CM37Q2YL3K25 InChI=1S/C26H27ClN4O3/c1-34-23-10-6-5-9-22(23)30-15-17-31(18-16-30)25(32)24(19-7-3-2-4-8-19)29-26(33)28-21-13-11-20(27)12-14-21/h2-14,24H,15-18H2,1H3,(H2,28,29,33)/t24-/m1/s1 11431541
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
148 U5XN2N1SK7DV1T4RXRYGPN6GDX4JHN InChI=1S/C19H22Cl2FN3O.BrH/c20-7-11-24(12-8-21)13-9-23-19(26)17-2-1-10-25(15-17)14-16-3-5-18(22)6-4-16;/h1-6,10,15H,7-9,11-14H2;1H 11431542
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
149 U5XN2N1SK7DV1T4RXRYPTLH2MVZ7G4 InChI=1S/C19H22Cl2FN3O/c20-7-11-24(12-8-21)13-9-23-19(26)17-2-1-10-25(15-17)14-16-3-5-18(22)6-4-16/h1-6,10,15H,7-9,11-14H2/p+1 11431543
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
150 6F5TKGSHP4VY69PX6ZK6LKNCSHSHRN InChI=1S/C22H24BrFN2O4/c1-14-11-26(15(2)10-25(14)12-16-3-6-18(24)7-4-16)21(27)13-30-20-8-5-17(23)9-19(20)22(28)29/h3-9,14-15H,10-13H2,1-2H3,(H,28,29)/t14-,15+/m0/s1 11431544
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
151 4QU54ZJXJJWMB7U1JDTKU26XGTXVSM InChI=1S/C26H28N2P.BrH/c1-21-18-22(2)26(23(3)19-21)28-15-14-27(20-28)16-17-29(24-10-6-4-7-11-24)25-12-8-5-9-13-25;/h4-15,18-20H,16-17H2,1-3H3;1H/q+1;/p-1 11431545
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
152 4QU54ZJXJJWMB7U1JDTXXYMAFBR8N5 InChI=1S/C26H28N2P/c1-21-18-22(2)26(23(3)19-21)28-15-14-27(20-28)16-17-29(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,18-20H,16-17H2,1-3H3/q+1 11431546
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
153 9LLS5N9BLDB9SSXUAMWXU8M91KZTKN InChI=1S/C28H28Cl2N2O/c29-24-10-6-11-25(30)27(24)20-13-15-31(16-14-20)19-23-22-9-4-5-12-26(22)32(17-18-33)28(23)21-7-2-1-3-8-21/h1-12,20,33H,13-19H2 11431547
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
154 6LZMWNYXJTGLRANAQAT4BYVR3577BY InChI=1S/C26H23F2N3O4/c1-15(35-26(34)29-14-16-11-17(27)13-18(28)12-16)24(32)30-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)25(23)33/h3-13,15,23H,14H2,1-2H3,(H,29,34)(H,30,32)/t15-,23?/m0/s1 11431548
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
155 94PQXHB4Q4NK6MYF9LMSKGJ1LJL7QN InChI=1S/C22H27F2N5O5/c1-3-15(17(30)20-27-18(28-34-20)14-7-5-4-6-8-14)25-19(31)16(13-22(2,23)24)26-21(32)29-9-11-33-12-10-29/h4-8,15-16H,3,9-13H2,1-2H3,(H,25,31)(H,26,32)/t15-,16-/m0/s1 11431549
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
156 K1BMFCYWQANZ37YD2ZKQBC1MYX65SR InChI=1S/C25H23F2N5O3/c26-25(27)34-22-10-6-19(15-23(22)35-25)7-11-24-30-21(17-33-24)16-28-20-8-4-18(5-9-20)3-1-2-13-32-14-12-29-31-32/h4-12,14-15,17,28H,1-3,13,16H2/b11-7+ 11431550
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
157 5JS1PFRGHGB99NMC59G13TNHUQ19AN InChI=1S/C24H23F2N7O2/c1-14(15-2-4-16(25)5-3-15)32-6-8-33(9-7-32)20-12-21(29-13-28-20)35-19-11-17(26)10-18-22(19)31-23(27)24(34)30-18/h2-5,10-14H,6-9H2,1H3,(H2,27,31)(H,30,34)/t14-/m0/s1 11431551
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
158 A9XW83JLC8UMJRZ45F8V6MJKCX18QD InChI=1S/C28H24F3NO3/c1-18-19(8-13-25(32-18)21-6-11-22(12-7-21)28(29,30)31)16-17-35-26-14-9-20(10-15-27(33)34)23-4-2-3-5-24(23)26/h2-9,11-14H,10,15-17H2,1H3,(H,33,34) 11431552
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
159 UK1PLXU1UHKGAPLAHSTPT9H7UB8TFP InChI=1S/C23H33N3O8/c1-17(21(27)25-14-8-11-20(25)22(28)29)24-19(13-12-18-9-4-2-5-10-18)23(30)33-15-6-3-7-16-34-26(31)32/h2,4-5,9-10,17,19-20,24H,3,6-8,11-16H2,1H3,(H,28,29) 11431553
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
160 823LA1ZYFJHWP7ZRG7SSUQTZDRP8YZ InChI=1S/C28H33NO6/c1-33-24-14-22(15-25(34-2)28(24)35-3)27(32)23(17-29-9-8-18(16-29)13-26(30)31)12-19-10-20-6-4-5-7-21(20)11-19/h4-9,14-16,19,23,27,32H,10-13,17H2,1-3H3,(H,30,31)/t23-,27+/m0/s1 11431554
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
161 NXVXK18HUQUD57FBS2B8L7LDKS1YPQ InChI=1S/C28H33NO6/c1-7-34-28(31)25-24(20-12-16(2)27(30)17(3)13-20)18(4)29-9-8-19-14-23(35-11-10-32-5)22(33-6)15-21(19)26(25)29/h12-15,30H,7-11H2,1-6H3 11431555
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
162 NPR5MTY789F8RSVGQWAGZHJAV1ZUB9 InChI=1S/C21H25N3O6S2/c1-3-14-22(32(29,30)21-12-10-20(11-13-21)24(25)26)16-17-31(27,28)23(15-4-2)18-19-8-6-5-7-9-19/h3-13H,1-2,14-18H2 11431556
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
163 CNCXDKXNAJ2U5VGPJ3QCB996V4BYZR InChI=1S/C30H29N3O3/c1-36-26-14-10-22(11-15-26)19-29(34)33-21-24-8-12-25(13-9-24)27-6-2-3-7-28(27)30(35)32-18-16-23-5-4-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34) 11431557
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
164 2VYG5SP5J9TND6MRXX66U59UTVCAJY InChI=1S/C23H34NO4PSSi/c1-18(2)24(22(25)19-12-10-9-11-13-19)27-29(30,28-31(7,8)23(3,4)5)21-16-14-20(26-6)15-17-21/h9-18H,1-8H3 11431558
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
165 ACVMWMKARR7NJ2VCYF75FAH2YRXAF9 InChI=1S/C29H41N3O3/c1-19(2)30-14-7-15-35-26-17-22(27(33)31-18-29(4,5)6)10-13-24(26)25-16-21(9-8-20(25)3)28(34)32-23-11-12-23/h8-10,13,16-17,19,23,30H,7,11-12,14-15,18H2,1-6H3,(H,31,33)(H,32,34) 11431559
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
166 3LS1DL5WD5CHSVKKBCR1TDPSF132S7 InChI=1S/C29H41N3O3/c1-22-21-32(18-15-29(22,2)25-11-7-12-26(33)20-25)17-14-24(19-23-9-5-4-6-10-23)28(35)31-16-8-13-27(34)30-3/h4-7,9-12,20,22,24,33H,8,13-19,21H2,1-3H3,(H,30,34)(H,31,35) 11431560
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
167 QDB1N546XT73VNNB7RCP2JAVZ7BZKY InChI=1S/C30H45N3O2/c1-25(24-34)32-20-12-4-2-3-5-13-21-33-22-18-28(19-23-33)30(29(31)35,26-14-8-6-9-15-26)27-16-10-7-11-17-27/h6-11,14-17,25,28,32,34H,2-5,12-13,18-24H2,1H3,(H2,31,35) 11431561
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
168 T17UM2NR5NQZ5DB6W8CKT4BGXA8VQU InChI=1S/C26H45NO5Si/c1-25(2,3)33(6,7)32-23-17-22(20(28)13-11-9-8-10-12-16-27)31-21(23)14-15-24-29-18-26(4,5)19-30-24/h9,11,14-15,20-24,28H,8,10,12-13,17-19H2,1-7H3/b11-9+,15-14+/t20-,21+,22+,23+/m1/s1 11431562
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
169 JJB2C693UFWFD5ULSNMXXV91P3D2UU InChI=1S/C22H14ClN5O4S/c23-15-6-8-16(9-7-15)31-13-20-24-25-22-27(20)26-17(14-4-2-1-3-5-14)12-19(33-22)18-10-11-21(32-18)28(29)30/h1-12H,13H2 11431563
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
170 YKUN8LFLGKM6FHYFWB8XFY6CXUAYNW InChI=1S/C26H26ClN3O4/c1-3-34-26(33)22-16-24(19-4-8-20(27)9-5-19)30(17(22)2)21-10-6-18(7-11-21)23-12-13-25(32)29(28-23)14-15-31/h4-11,16,31H,3,12-15H2,1-2H3 11431564
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
171 CMA9NGKRLKP7LL3RRHBAH72MR16WVB InChI=1S/C28H27ClFNO3/c29-24-12-10-23(11-13-24)28(34-27(33)22-5-2-1-3-6-22)16-19-31(20-17-28)18-4-7-26(32)21-8-14-25(30)15-9-21/h1-3,5-6,8-15H,4,7,16-20H2 11431565
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
172 V4JCXSBB1RRZ9SYP2A5BAL2CBUT9SL InChI=1S/C27H26FN3O2.ClH/c28-22-3-1-2-21(16-22)26(32)29-23-8-4-18(5-9-23)19-6-10-24(11-7-19)30-27(33)25-17-31-14-12-20(25)13-15-31;/h1-11,16,20,25H,12-15,17H2,(H,29,32)(H,30,33);1H/t25-;/m0./s1 11431566
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
173 V4JCXSBB1RRZ9SYP2A5UQL8K34818D InChI=1S/C27H26FN3O2/c28-22-3-1-2-21(16-22)26(32)29-23-8-4-18(5-9-23)19-6-10-24(11-7-19)30-27(33)25-17-31-14-12-20(25)13-15-31/h1-11,16,20,25H,12-15,17H2,(H,29,32)(H,30,33)/t25-/m0/s1 11431567
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
174 LFHRLTPCRDP2662HFKAF7P86TH9FKM InChI=1S/C16H13Cl4O6P/c1-24-27(22,23)16(11-4-2-9(17)6-12(11)19)26-15(21)8-25-14-5-3-10(18)7-13(14)20/h2-7,16H,8H2,1H3,(H,22,23) 11431569
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
175 LWJ5AL3S9GUQF1AJBPSWM4PURWRCBX InChI=1S/C23H23Cl2NO6/c1-4-29-23(28)19(12(2)3)26-20(13-5-7-17-18(9-13)31-11-30-17)21(22(26)27)32-16-8-6-14(24)10-15(16)25/h5-10,12,19-21H,4,11H2,1-3H3/t19-,20+,21-/m0/s1 11431570
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
176 RR7TJKGQF1DDLSRDKR4UNUTTGJCAFU InChI=1S/C20H33IO5/c1-2-3-4-6-13(22)9-10-14-15(18(24)12-17(14)23)11-16(21)19-7-5-8-20(25)26-19/h9-10,13-19,22-24H,2-8,11-12H2,1H3/b10-9+/t13-,14+,15+,16?,17+,18-,19?/m0/s1 11431571
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
177 9ZJ58BMKWSUW2W9M8K4813C534XD2Y InChI=1S/C25H22O6P2/c26-32(28-22-13-5-1-6-14-22,29-23-15-7-2-8-16-23)21-33(27,30-24-17-9-3-10-18-24)31-25-19-11-4-12-20-25/h1-20H,21H2 11431572
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
178 X2D9Z46GKV978MTYNJ3PBJL3MWCLKB InChI=1S/C23H20F8O2/c1-3-13-6-7-32-21(20(13)14-4-5-18(24)19(25)10-14)33-12(2)15-8-16(22(26,27)28)11-17(9-15)23(29,30)31/h3-5,8-13,20-21H,1,6-7H2,2H3/t12-,13-,20-,21-/m1/s1 11431573
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
179 N72CTWZ72SWR3JF4KMR5Y2FVCDSP27 InChI=1S/C18H29IO5Si/c1-15(2,3)25(6,7)24-13-11-8-12(20)23-18(11,9-19)16(4)10-22-14(21)17(13,16)5/h11,13H,8-10H2,1-7H3/t11-,13+,16+,17-,18-/m0/s1 11431574
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
180 X79GGCG1WSM3J985T78FLT8M6GDWAU InChI=1S/C28H20N2O6/c1-16(31)29-21-14-8-6-12-19(21)27(25(29)34)23(18-10-4-3-5-11-18)24(33)36-28(27)20-13-7-9-15-22(20)30(17(2)32)26(28)35/h3-15,23H,1-2H3/t23-,27+,28+/m0/s1 11431575
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
181 D31BUDAVKMLQZYKT4BZB1SA491D8R2 InChI=1S/C22H23F3N4O3S/c23-22(24,25)19(11-16-5-2-1-3-6-16)28-18(20(30)29-21(15-26)8-9-21)14-33(31,32)13-17-7-4-10-27-12-17/h1-7,10,12,18-19,28H,8-9,11,13-14H2,(H,29,30)/t18-,19-/m0/s1 11431576
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
182 ZSK8THM1BU8UJ4ZX9DB1KXH819J8Q4 InChI=1S/C21H23F3N6O2S/c22-21(23,24)13-8-15(29-20-16(13)17(25)18(33-20)19(26)32)30-6-3-12(4-7-30)28-10-14(31)11-2-1-5-27-9-11/h1-2,5,8-9,12,14,28,31H,3-4,6-7,10,25H2,(H2,26,32) 11431577
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
183 278Y63NCP26CWAUU51KH5PPTUZALKM InChI=1S/C25H28N4O6/c1-14(2)23(32)34-21-22(35-24(33)15(3)4)29-20(31)19-18(26-25(29)28(21)16(5)30)11-12-27(19)13-17-9-7-6-8-10-17/h6-12,14-15,21-22H,13H2,1-5H3 11431578
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
184 1KM547MCKHSZV2WB4VHCZDQ5QUK7UW InChI=1S/C23H28O9S/c1-14(24)28-13-19-20(29-15(2)25)21(30-16(3)26)22(31-17(4)27)23(32-19)33-12-8-11-18-9-6-5-7-10-18/h5-11,19-23H,12-13H2,1-4H3/b11-8+/t19-,20-,21+,22-,23+/m1/s1 11431579
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
185 8Z5LBUSBBW54VQT7Q5TQUCTF2TSDUW InChI=1S/C25H24N2O6S/c1-14-4-7-17(8-5-14)34(31,32)24-15(2)26-22(19(24)10-11-23(28)29)13-20-18-9-6-16(33-3)12-21(18)27-25(20)30/h4-9,12-13,26H,10-11H2,1-3H3,(H,27,30)(H,28,29)/b20-13- 11431580
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
186 3TZAKH6QJNMGM1T3D3XFCKB94JV824 InChI=1S/C24H24N4O5S/c1-14-3-7-16(8-4-14)21(29)32-12-19-18(33-22(30)17-9-5-15(2)6-10-17)11-20(34-19)28-13-26-23(25)27-24(28)31/h3-10,13,18-20H,11-12H2,1-2H3,(H2,25,27,31)/t18-,19+,20+/m0/s1 11431581
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
187 315W4XYY79N25GUCY5NKLYRVZM4ZNU InChI=1S/C22H36N6O6/c1-12(2)28-25-17(24-27-28)16-14(18(26-34-16)31-13(3)4)11-15(19(29)32-21(5,6)7)23-20(30)33-22(8,9)10/h12-13,15H,11H2,1-10H3,(H,23,30) 11431582
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
188 4Y2G52LHQ3XPCL1N51UQR9P7AWYSAB InChI=1S/C27H28O6S/c1-3-7-22-24(15-14-21(18(2)28)26(22)29)33-17-6-16-32-19-10-12-20(13-11-19)34-25-9-5-4-8-23(25)27(30)31/h4-5,8-15,29H,3,6-7,16-17H2,1-2H3,(H,30,31) 11431583
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
189 PJM3B5FKZZLYCZ2F7PX97YL912H615 InChI=1S/C30H24O4S/c1-2-26(22-7-4-3-5-8-22)29(23-13-10-21(11-14-23)12-19-28(31)32)24-15-17-25(18-16-24)34-30(33)27-9-6-20-35-27/h3-20H,2H2,1H3,(H,31,32)/b19-12+,29-26- 11431584
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
190 KAJ7GU6ANJ4VCZAPGNFA5BD4YD58KQ InChI=1S/C26H28N2O5S/c1-18-3-13-24(14-4-18)34(30,31)28-25(16-20-5-9-22(29)10-6-20)26-27-21(17-33-26)15-19-7-11-23(32-2)12-8-19/h3-14,21,25,28-29H,15-17H2,1-2H3/t21-,25-/m0/s1 11431585
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
191 368Q5UL2DN8KD7BTYK3CLX9N32JKW3 InChI=1S/C25H28N4O4S/c1-17-26-21-13-20(7-8-23(21)34-17)33-16-19(30)15-27-9-11-28(12-10-27)22-14-24(31)29(25(22)32)18-5-3-2-4-6-18/h2-8,13,19,22,30H,9-12,14-16H2,1H3/t19-,22?/m1/s1 11431586
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
192 HQACW1N257TZXF28KHKC3CNWUZTG1J InChI=1S/C25H28N4O4S/c1-17-12-23-19(13-20(17)16-27-8-10-28(11-9-27)34(3,31)32)15-24(29(23)30)21-14-18-6-4-5-7-22(18)26-25(21)33-2/h4-7,12-15,30H,8-11,16H2,1-3H3 11431587
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
193 ARLBLVL2RP69J5KRTMLLG8U7S7ZW7A InChI=1S/C26H40O8/c1-14-9-15(28)26-20(34-26)19-23(7,11-18(31-13-30-8)25(14,29)22(26,5)6)16(32-21(2,3)4)10-17-24(19,12-27)33-17/h9,16-20,27,29H,10-13H2,1-8H3/t16-,17-,18+,19+,20+,23+,24-,25-,26+/m0/s1 11431588
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
194 Z5F6GCY1D3YSZ48QZDDK3NWRHPSLY8 InChI=1S/C27H36N4O4/c1-21-7-5-8-22(17-21)20-28-30-25-18-23(31-12-15-33-16-13-31)19-26(29-25)34-14-6-11-27(32)35-24-9-3-2-4-10-24/h5,7-8,17-20,24H,2-4,6,9-16H2,1H3,(H,29,30)/b28-20+ 11431589
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
195 WF3MS6ZB4QUF2DCRGJA1AHC3Y891ZG InChI=1S/C27H32N2O4S/c1-3-16(2)24(34)25(30)28-21-15-19-13-12-18(17-8-5-4-6-9-17)14-20(19)22-10-7-11-23(27(32)33)29(22)26(21)31/h4-6,8-9,12-14,16,21-24,34H,3,7,10-11,15H2,1-2H3,(H,28,30)(H,32,33)/t16-,21?,22?,23+,24-/m1/s1 11431590
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
196 VT6CR2W1773JL53FP8GG3XM4M38GS8 InChI=1S/C26H32N4O3S/c1-4-33-26(32)24(11-12-34-3)30-25(31)22-10-9-19(14-27-15-20-16-28-17-29-20)13-23(22)21-8-6-5-7-18(21)2/h5-10,13,16-17,24,27H,4,11-12,14-15H2,1-3H3,(H,28,29)(H,30,31)/t24-/m0/s1 11431591
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
197 GDW5SAADAVPNYX6XF4W4CTRPHN3T3B InChI=1S/C27H40N6O2/c1-18(2)33-25-8-6-5-7-24(25)26(29-33)27(35)28-20-15-21-9-10-22(16-20)32(21)14-13-31-12-11-23(17-31)30(4)19(3)34/h5-8,18,20-23H,9-17H2,1-4H3,(H,28,35)/t20?,21-,22+,23-/m0/s1 11431592
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
198 8P3RWASPBKXJ6PY4SYXHUSPAVDHC6A InChI=1S/C27H36N4O2S/c1-29-17-15-22(16-18-29)27-28-25-19-23(30(2)34(32,33)24-11-7-4-8-12-24)13-14-26(25)31(27)20-21-9-5-3-6-10-21/h4,7-8,11-14,19,21-22H,3,5-6,9-10,15-18,20H2,1-2H3 11431593
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
199 AU68GAHFM5RKDT35NWCLFLSGKHFDGC InChI=1S/C29H40O4Si/c1-7-15-25(32-24-31-22-21-30-6)23-26(16-8-2)33-34(29(3,4)5,27-17-11-9-12-18-27)28-19-13-10-14-20-28/h2,7,9-14,17-20,25-26H,1,15-16,21-24H2,3-6H3/t25-,26+/m1/s1 11431594
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
200 281N1USSWB3KB8XR5UNRPHZLQTKNQ8 InChI=1S/C29H52O5/c1-16(2)18(10-13-30)7-6-17(3)24-26(33)27(34)25-20-15-23(32)22-14-19(31)8-11-28(22,4)21(20)9-12-29(24,25)5/h16-27,30-34H,6-15H2,1-5H3/t17-,18-,19+,20-,21+,22-,23+,24+,25-,26-,27+,28-,29-/m1/s1 11431595
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
201 412HG6ZVRSN9UTYU65NAMXH95N75T9 InChI=1S/C25H44O5Si2/c1-23(2,3)31(8,9)29-18-25(16-19-12-14-20(27-7)15-13-19)22(26)21(17-28-25)30-32(10,11)24(4,5)6/h12-15,21H,16-18H2,1-11H3/t21-,25-/m1/s1 11431596
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
202 8ZSZRP5SB78KML9YWTLCA5VZL6SB74 InChI=1S/C27H26ClFN2O3/c1-16-5-6-18(27(33)30-15-21-4-3-11-34-21)13-23(16)26(32)22-9-8-20(14-24(22)28)31-25-10-7-19(29)12-17(25)2/h5-10,12-14,21,31H,3-4,11,15H2,1-2H3,(H,30,33) 11431597
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
203 AXMKWFPS4A85FAAJ4GF5YCK2YK6LA2 InChI=1S/C19H20IN3O2S/c20-17-5-1-2-6-19(17)26(24,25)23-15-7-8-18-16(11-15)13(12-22-18)10-14-4-3-9-21-14/h1-2,5-8,11-12,14,21-23H,3-4,9-10H2/t14-/m1/s1 11431598
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
204 V2YD64VF3DSGD3N7FHFYB3HBG5HNPW InChI=1S/C16H18Cl2N4O5S2/c1-8-15(28-7-10(19)16(23)27-3)21-14(26-2)13(20-8)22-29(24,25)11-6-4-5-9(17)12(11)18/h4-6,10H,7,19H2,1-3H3,(H,20,22)/t10-/m0/s1 11431599
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
205 6F6J8BK89NFSAB7K8AW65LPFCUD5VY InChI=1S/C22H26F3N5O4/c1-4-5-19(31)30-7-6-29(12-17(30)20(32)28-13-22(23,24)25)14(2)21-27-11-18(34-21)15-8-16(33-3)10-26-9-15/h4,8-11,14,17H,1,5-7,12-13H2,2-3H3,(H,28,32)/t14?,17-/m0/s1 11431600
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
206 T26QRY34QH4F4S4BF6F8NKSAY6J5T3 InChI=1S/C14H18O11S3.Na/c1-8-10(23-13(15)9-6-4-3-5-7-9)11(24-27(16,17)18)12(14(22-8)26-2)25-28(19,20)21;/h3-8,10-12,14H,1-2H3,(H,16,17,18)(H,19,20,21);/q;+1/t8-,10-,11+,12+,14-;/m0./s1 11431601
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
207 T26QRY34QH4F4S4BF6FSRF1AV44JL2 InChI=1S/C14H18O11S3/c1-8-10(23-13(15)9-6-4-3-5-7-9)11(24-27(16,17)18)12(14(22-8)26-2)25-28(19,20)21/h3-8,10-12,14H,1-2H3,(H,16,17,18)(H,19,20,21)/t8-,10-,11+,12+,14-/m0/s1 11431602
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
208 QQS9KJ2T534PNBRXHHUKZF5GWS2WJN InChI=1S/C26H33BrN4/c1-7-9-19(10-8-2)30-24-13-17(5)29-25-21(15-23(31(24)25)26(30)28-6)20-12-11-18(16(3)4)14-22(20)27/h11-16,19H,7-10H2,1-6H3 11431603
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
209 J3JDAZG7S1B1AN6PJCZLU26MAA2NS1 InChI=1S/C23H31NO10/c1-14(15(2)33-16(3)25)19(34-17(4)26)20(27)32-13-23(5,21(28)30-6)24-22(29)31-12-18-10-8-7-9-11-18/h7-11,14-15,19H,12-13H2,1-6H3,(H,24,29)/t14-,15+,19+,23-/m0/s1 11431604
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
210 H1MLGHSVSQRZ2WJ8PM1WAJ1PMWCAH7 InChI=1S/C25H27N3O7/c1-15(2)13-35-22(30)14-34-19-7-4-16(5-8-19)21(29)12-28-11-18-10-17(6-9-20(18)24(28)31)23(26)27-25(32)33-3/h4-10,15H,11-14H2,1-3H3,(H2,26,27,32) 11431605
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
211 CZABJPY6SCNFU3L4PN5VD7QD3THGX3 InChI=1S/C26H31N3O6/c1-16(27)29-35-24(31)14-17(13-23(30)34-26(2,3)4)28-25(32)33-15-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,17,22H,13-15H2,1-4H3,(H2,27,29)(H,28,32)/t17-/m0/s1 11431606
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
212 R57Q1SXX76B25R9JJKYFJ1XNHNV3S8 InChI=1S/C28H27N5O3/c1-18-22(16-31-27-25(18)26(29)32-28(30)33-27)15-21-14-19(12-13-23(21)35-2)8-6-7-11-24(34)36-17-20-9-4-3-5-10-20/h3-5,9-10,12-14,16H,7,11,15,17H2,1-2H3,(H4,29,30,31,32,33) 11431607
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
213 RGR2MW529C8TMQPYM7PJULL84898FM InChI=1S/C24H20FN3O3S2/c1-16-6-2-3-7-19(16)23(29)21-15-26-24(32-21)28-18-12-10-17(11-13-18)14-27-33(30,31)22-9-5-4-8-20(22)25/h2-13,15,27H,14H2,1H3,(H,26,28) 11431608
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
214 CZYHY13ZAFDMSWHQ1MKV7NZZT1QCAV InChI=1S/C31H31NO4/c1-5-32(6-2)29(34)19-21(3)25-17-18-27(31-26(25)20-28(36-31)22(4)33)35-30(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-20,30H,5-6H2,1-4H3/b21-19+ 11431609
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
215 VW267JPSBM7X9ZK8FJ1JPPRYX7G5QR InChI=1S/C28H24FN5S/c29-21-4-1-3-19(15-21)10-13-34-14-11-20-16-23(7-9-26(20)34)33-28-27-25(31-18-32-28)17-24(35-27)8-6-22-5-2-12-30-22/h1,3-4,7,9,11,14-18,22,30H,2,5,10,12-13H2,(H,31,32,33)/t22-/m1/s1 11431610
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
216 655RR8T7TM7D6DKJ3A3MZDYKCAY37W InChI=1S/C22H35N5O5S/c1-12-17-16(13(2)28)21(30)26(17)18(22(31)32)19(12)33-14-10-15(25-11-14)20(29)24-6-9-27(3)7-4-23-5-8-27/h12-17,23,25,28H,4-11H2,1-3H3,(H-,24,29,31,32)/t12-,13-,14+,15+,16?,17?/m1/s1 11431611
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
217 655RR8T7TM7D6DKJ3A3MF72VTLMRUK InChI=1S/C22H35N5O5S/c1-12-17-16(13(2)28)21(30)26(17)18(22(31)32)19(12)33-14-10-15(25-11-14)20(29)24-6-9-27(3)7-4-23-5-8-27/h12-17,23,25,28H,4-11H2,1-3H3,(H-,24,29,31,32)/p+1/t12-,13-,14+,15+,16?,17?/m1/s1 11431612
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
218 YDAQBDN3FS2DSJRRU1LG925Z24YNS2 InChI=1S/C28H27N5OS/c1-2-3-19-29-28-30-25-24(27(34)32(28)22-15-9-5-10-16-22)26(35-20-21-13-7-4-8-14-21)31-33(25)23-17-11-6-12-18-23/h4-18H,2-3,19-20H2,1H3,(H,29,30) 11431613
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
219 V13K7NMBUVLPGW642W9VWCQ2FHNTBQ InChI=1S/C31H35N3O2/c1-3-34(4-2)31(36)26-16-14-24(15-17-26)30(25-18-20-32-21-19-25)27-12-8-9-13-28(27)33-29(35)22-23-10-6-5-7-11-23/h5-17,32H,3-4,18-22H2,1-2H3,(H,33,35) 11431614
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
220 LSC8JZTVCX9WZYJKQXUV4W2CKF3VJZ InChI=1S/C24H39N3O5S/c1-19(2)17-21(25-23(29)32-24(3,4)5)22(28)26-13-9-10-14-27(33(30,31)16-15-26)18-20-11-7-6-8-12-20/h6-8,11-12,19,21H,9-10,13-18H2,1-5H3,(H,25,29)/t21-/m0/s1 11431615
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
221 L8M4BX4ST92XKW2XN371SD6T94XDAP InChI=1S/C26H31NO4SSi/c1-26(2,3)33(23-15-9-5-10-16-23,24-17-11-6-12-18-24)30-20-22-19-25(27-32(28,29)31-22)21-13-7-4-8-14-21/h4-18,22,25,27H,19-20H2,1-3H3/t22-,25-/m0/s1 11431616
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
222 D8AG9S1C7F2SLSNX5VCFJF9RBJZ667 InChI=1S/C24H47NO3Si3/c1-18(28-31(13,14)24(5,6)7)22-20(17-27-30(11,12)23(2,3)4)21(29(8,9)10)15-19(16-26)25-22/h15-16,18H,17H2,1-14H3/t18-/m0/s1 11431617
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
223 TR241ZZVNGNPHK8AQXDQU7YLJG6MG5 InChI=1S/C24H20ClN3O4S/c25-19-13-12-17(33(31,32)27-14-6-5-8-16-7-1-4-11-21(16)27)15-22(19)28-23(29)18-9-2-3-10-20(18)26-24(28)30/h1-4,7,9-13,15H,5-6,8,14H2,(H,26,30) 11431618
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
224 RJP11C4VX3B6UMJQXQHUJ8Y5X48N3L InChI=1S/C21H26Br2OSi/c1-17(15-20(22)23)16-24-25(21(2,3)4,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-15,17H,16H2,1-4H3/t17-/m1/s1 11431619
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
225 KK5URJYC7267SU8C6KPPNA8QN1F4Z6 InChI=1S/C21H18Cl2FN3O3S/c22-15-3-4-18(17(24)11-15)27-9-7-21(20(27)28)6-1-8-26(13-21)31(29,30)19-5-2-14(12-25)10-16(19)23/h2-5,10-11H,1,6-9,13H2 11431620
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
226 WWV26NHTRXDU9SVPD1H47XWFCGQHQA InChI=1S/C23H25F3N2O6/c1-5-28(21(32)23(24,25)26)18-9-6-13(10-16(18)22(2,3)4)17(27-33)12-34-14-7-8-15(20(30)31)19(29)11-14/h6-11,29,33H,5,12H2,1-4H3,(H,30,31)/b27-17- 11431621
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
227 C78UMY2AUQ27C5MNDGJSQN8C79FWAM InChI=1S/C20H24BrN3O2S2/c1-4-15(5-2)20(23(3)28(25,26)19-12-11-18(21)27-19)17-13-14-22-24(17)16-9-7-6-8-10-16/h6-15,20H,4-5H2,1-3H3 11431622
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
228 HWFLGF6VRSYX2JFYKAZUY6W97BXWGA InChI=1S/C30H28O2P2/c31-33(23-13-4-1-5-14-23,24-15-6-2-7-16-24)29-22-12-20-27-26-19-10-11-21-28(26)34(32,30(27)29)25-17-8-3-9-18-25/h1-11,13-19,21,27,29-30H,12,20,22H2/t27-,29+,30+,34+/m0/s1 11431623
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
229 DKD9ANNY16JULTDAT3ZTU46AVN2N64 InChI=1S/C26H30N2O7/c1-4-13-34-22-12-11-18(24(17(22)3)35-16-20(29)15-23(30)33-5-2)14-21-25(31)27-28(26(21)32)19-9-7-6-8-10-19/h6-12,14,20,29H,4-5,13,15-16H2,1-3H3,(H,27,31)/b21-14+/t20-/m1/s1 11431624
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
230 ZPXUHXG77ZY4V3QDQJFJSUKVGTX37U InChI=1S/C22H21F3N2O3S2/c1-13-12-16(8-9-17(13)30-21(2,3)20(28)29)31-11-10-18-26-19(27-32-18)14-4-6-15(7-5-14)22(23,24)25/h4-9,12H,10-11H2,1-3H3,(H,28,29) 11431625
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
231 8GMPWWC8YTQXS3GGXSJQGSQ65VMDNV InChI=1S/C24H26N4O5S/c1-18(29)25-22-9-6-19(7-10-22)17-28(24(30)27-12-14-33-15-13-27)26-34(31,32)23-11-8-20-4-2-3-5-21(20)16-23/h2-11,16,26H,12-15,17H2,1H3,(H,25,29) 11431626
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
232 GVRZYL3NU8QZSB7X3SD3XTB5X4SJP5 InChI=1S/C25H38O9/c1-12(2)15(26)7-8-22(3)9-10-23(4)14(18(22)28)6-5-13-17-24(30)19(33-20(13)29)16(27)11-32-21(24)34-25(17,23)31/h12-14,16-17,19-21,27,29-31H,5-11H2,1-4H3/t13-,14?,16+,17+,19-,20?,21?,22+,23+,24?,25-/m0/s1 11431627
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
233 8YTSXXUVQ566WJ154B7VFS5USJL7MX InChI=1S/C27H34N2O6/c1-16(2)14-22(23(24(30)31)29-26(33)35-27(3,4)5)28-25(32)34-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,16,21-23H,14-15H2,1-5H3,(H,28,32)(H,29,33)(H,30,31)/t22-,23-/m0/s1 11431628
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
234 FRZ2CRHLMG22HBQUH77D9GNC49ADGV InChI=1S/C25H30N4O4S/c1-2-18-12-13-23(20-11-7-6-10-19(18)20)34(32,33)29-21(14-15-26)25(31)28-22(24(27)30)16-17-8-4-3-5-9-17/h3-13,21-22,29H,2,14-16,26H2,1H3,(H2,27,30)(H,28,31)/t21-,22-/m0/s1 11431629
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
235 4T748W8TUAY119RXB1YTF9A4CBUDPL InChI=1S/C19H34N2O8S2/c1-18(2,3)28-16(24)20-12(14(22)26-7)9-30-11-31-10-13(15(23)27-8)21-17(25)29-19(4,5)6/h12-13H,9-11H2,1-8H3,(H,20,24)(H,21,25) 11431630
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
236 794266CZYDHWRFAF89NCAT23361D8R InChI=1S/C27H47O5P/c1-5-7-9-11-14-18-22-26-24(20-16-13-12-15-19-23-27(28)30-3)25(21-17-10-8-6-2)32-33(26,29)31-4/h18,21-22H,5-17,19-20,23H2,1-4H3/b22-18+,25-21+ 11431631
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
237 82DHX25K3H7KM6C1F9SBBZ6ZQAWJ2S InChI=1S/C31H38N4O/c1-2-7-26(8-3-1)29-19-30(27-9-6-14-32-20-27)34-31(33-29)36-22-24-17-28(18-24)25-12-10-23(11-13-25)21-35-15-4-5-16-35/h1-3,7-8,10-13,19,24,27-28,32H,4-6,9,14-18,20-22H2 11431632
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
238 Q1DD1VW22AVMUDC4FGP4336P9NSQ87 InChI=1S/C34H30OSi/c1-36(2,3)25-24-34(35)32(28-20-12-6-13-21-28)30(26-16-8-4-9-17-26)31(27-18-10-5-11-19-27)33(34)29-22-14-7-15-23-29/h4-23,35H,1-3H3 11431633
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
239 3CCA46843D8K3J32NCB9S37BR3U618 InChI=1S/C34H42O2/c1-31(2)23-17-19-33(31,5)29(35)27(23)25(21-13-9-7-10-14-21)26(22-15-11-8-12-16-22)28-24-18-20-34(6,30(28)36)32(24,3)4/h7-16,23-28H,17-20H2,1-6H3/t23-,24-,25+,26+,27-,28+,33+,34+/m1/s1 11431634
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
240 GG4SUVRCD87PR7JW11NPBT8H6BQ7BZ InChI=1S/C23H38N2O5SSi/c1-21(2,3)32(6,7)30-18-13-16-8-9-17(18)24(29-16)20(26)25-19-12-15-10-11-23(19,22(15,4)5)14-31(25,27)28/h13,15-17,19H,8-12,14H2,1-7H3/t15-,16-,17+,19-,23-/m0/s1 11431635
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
241 R8C76WQ8KMFLZ2F61U3ZXQWWRGN2RU InChI=1S/C31H38OSi2/c1-25(24-33(3,4)29-18-12-8-13-19-29)31(27-16-10-7-11-17-27)23-28(32)22-26(2)34(5,6)30-20-14-9-15-21-30/h7-21,31H,1-2,22-24H2,3-6H3 11431636
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
242 Q67DUJBS1S23TSTVC5KF2W65WDCQJG InChI=1S/C23H19ClN4O4S/c1-15-7-9-17(10-8-15)33(29,30)28-23-20(32-19-6-4-3-5-18(19)31-2)21(24)26-22(27-23)16-11-13-25-14-12-16/h3-14H,1-2H3,(H,26,27,28) 11431637
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
243 P8UW18JGPMQFJKW81PSHQNRWD8NJAW InChI=1S/C24H29F3N4O.ClH/c1-6-14-31(21(7-2)17-8-10-18(11-9-17)24(25,26)27)23-28-22(30(4)29-23)20-13-12-19(32-5)15-16(20)3;/h8-13,15,21H,6-7,14H2,1-5H3;1H/t21-;/m0./s1 11431638
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
244 WLPUXKYTCKFTKZBKG2TGDGLZT4F7VP InChI=1S/C23H19ClN4O2S2/c1-15-13-20(19(31-2)14-18(15)24)32(29,30)28-23-25-21(16-9-5-3-6-10-16)22(26-27-23)17-11-7-4-8-12-17/h3-14H,1-2H3,(H,25,27,28) 11431639
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
245 NYXKNWR2FVVNKK765FQK8JXXLNWC4D InChI=1S/C20H23Cl4NO2S/c1-12(25-28(26,27)20(2,3)4)17(16-8-7-15(22)11-19(16)24)9-13-5-6-14(21)10-18(13)23/h5-8,10-12,17,25H,9H2,1-4H3 11431640
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
246 CR94FQJP159BLRZVTZ8FUPVM411H22 InChI=1S/C21H11Cl2F3N2O2S/c22-12-5-10-15(16(23)11-12)19(29)28(20-27-17-3-1-2-4-18(17)31-20)13-6-8-14(9-7-13)30-21(24,25)26/h1-11H 11431641
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
247 3YWWRXFCMGJTTUV72X5Z864G8UR14J InChI=1S/C19H23BrF4N2O3/c1-10-15(14(27)9-29-10)26-17(28)13(8-18(2,3)21)25-16(19(22,23)24)11-4-6-12(20)7-5-11/h4-7,10,13,15-16,25H,8-9H2,1-3H3,(H,26,28)/t10-,13+,15+,16+/m1/s1 11431642
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
248 5K1ULZTDYH27G12KRNW9VXFNKP55P8 InChI=1S/C20H23BrN2O7/c1-18(2,3)29-16(26)22-13-10(7-6-8-11(13)21)20(15(22)25)14(24)12-9-28-19(4,5)23(12)17(27)30-20/h6-8,12,14,24H,9H2,1-5H3/t12-,14-,20+/m1/s1 11431643
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
249 86N77A26VMC1ZCMLKDG9NC6UNLGXY9 InChI=1S/C25H25NO9/c1-30-16-10-6-14(7-11-16)21(27)26-15-8-4-13(5-9-15)18-12-17-19-20(33-22(17)28)23(31-2)35-25(19,34-18)24(29)32-3/h4-11,17-20,23H,12H2,1-3H3,(H,26,27)/t17-,18-,19+,20-,23-,25+/m1/s1 11431644
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
250 KCFYPYMR2HDJPZ2AX9FV8AAADFS9FW InChI=1S/C25H22FN9O/c26-17-5-3-16(4-6-17)14-19-30-24(33-32-19)22-23(36)21-18(2-1-7-29-21)25(31-22)35-12-10-34(11-13-35)20-15-27-8-9-28-20/h1-9,15,33H,10-14H2,(H,30,32)/b24-22+ 11431645
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
251 9ZQ4QM3PZQ28YSLYS4NANN11Z5GHL5 InChI=1S/C27H29NO7/c1-3-33-24(30)22-21-20(29)13-27(23(21)22,25(31)34-4-2)28-26(32)35-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-23,29H,3-4,13-14H2,1-2H3,(H,28,32)/t20-,21-,22-,23-,27-/m0/s1/i13T,20T/t13?,20-,21-,22-,23-,27- 11431646
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
252 XYMUA3UM33GDBA9G3A41DLZU2QTWSW InChI=1S/C25H27BrOSSi/c1-20(26)18-19-24(28-21-12-6-3-7-13-21)25(27)29(2,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24H,18-19H2,1-2H3 11431647
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
253 CGQCMXTYMKXMQRCPTTTH1RL9Q9YNBY InChI=1S/C29H29N3O4/c1-19-15-20(13-14-26(19)36-29(2,3)28(34)35)18-30-27(33)25-17-24(31-32(25)4)23-12-8-11-22(16-23)21-9-6-5-7-10-21/h5-17H,18H2,1-4H3,(H,30,33)(H,34,35) 11431648
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
254 G5AHJQJBD1NV284URR3M3RNK7QBK8C InChI=1S/C29H26NO2PS/c1-21-20-22(2)30(33(24-13-6-4-7-14-24)25-15-8-5-9-16-25)29(21)34(31)28-26-17-11-10-12-23(26)18-19-27(28)32-3/h4-20H,1-3H3/t34-/m0/s1 11431649
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
255 32JX94B3YR5P5QQYN94N88C7G7PMWT InChI=1S/C27H29N7O2/c1-2-29-25-17-24-22(16-23(25)28)26(31-18-30-24)33-12-14-34(15-13-33)27(35)32-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,16-18,29H,2,12-15,28H2,1H3,(H,32,35) 11431650
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
256 D4UMYFV8B1XXYCBFFZSJGMB9PBCM59 InChI=1S/C25H41NO8/c1-11-12-14-15(17(20(28)26(9)10)31-21(29)22(2,3)4)16-19(33-24(7,8)32-16)25(18(14)27)13-30-23(5,6)34-25/h11,14-19,27H,1,12-13H2,2-10H3/t14-,15+,16+,17+,18-,19+,25+/m1/s1 11431651
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
257 97C5U3QLFJAP2ZMX8UJG56CSRG98L5 InChI=1S/C29H33N5O2/c1-20(2)34-19-22(25-15-21(18-30)6-8-26(25)34)5-3-4-10-32-11-13-33(14-12-32)24-7-9-27-23(16-24)17-28(36-27)29(31)35/h6-9,15-17,19-20H,3-5,10-14H2,1-2H3,(H2,31,35) 11431652
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
258 LU1DNLXJ6SKZZBCDF24PL2UY3P7YMN InChI=1S/C28H38FN3O3/c1-18-23(14-20(15-24(18)29)27(34)31-21-9-10-21)22-11-8-19(26(33)30-17-28(2,3)4)16-25(22)35-13-7-12-32(5)6/h8,11,14-16,21H,7,9-10,12-13,17H2,1-6H3,(H,30,33)(H,31,34) 11431653
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
259 ACG8J67NR52HZ2XHXHKLG77HH9XKXH InChI=1S/C27H33NO5S/c1-21-14-16-24(17-15-21)34(30,31)32-19-8-7-18-28(26(29)33-27(2,3)4)20-23-12-9-11-22-10-5-6-13-25(22)23/h5-6,9-17H,7-8,18-20H2,1-4H3 11431654
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
260 L177M3KF7U68VDJTTGXSS3GKNZTGCM InChI=1S/C26H33N3O4S/c1-26(2,3)33-25(31)29-23(17-34-16-18-8-6-5-7-9-18)24(30)27-13-12-19-15-28-22-11-10-20(32-4)14-21(19)22/h5-11,14-15,23,28H,12-13,16-17H2,1-4H3,(H,27,30)(H,29,31)/t23-/m1/s1 11431655
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
261 UFWD1VFYZZD58DJKHU9GKQ1PURT9QD InChI=1S/C31H37N3O2/c1-30-14-13-24-21(23(30)11-12-26(30)35)10-9-20-16-25-19(17-31(20,24)2)15-22-28(34(25)3)32-27(33-29(22)36)18-7-5-4-6-8-18/h4-8,15,20-21,23-24,26,35H,9-14,16-17H2,1-3H3/t20-,21-,23-,24-,26-,30-,31-/m0/s1 11431656
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
262 QH69W3TZDS6U67YZNUA6HZ1PXJ68Q6 InChI=1S/C31H37N3O2/c35-28-8-4-7-27(22-28)34-16-15-24-21-29(36)13-14-30(24)31(34)23-9-11-26(12-10-23)33-19-17-32(18-20-33)25-5-2-1-3-6-25/h4,7-14,21-22,25,31,35-36H,1-3,5-6,15-20H2 11431657
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
263 571194FZPCUWBL4FQLVFS2NJTGVSVQ InChI=1S/C22H24ClFN2O2.BrH/c1-26(2)16-9-10-17(26)13-18(12-16)28-22(27)25-20-8-4-7-19(24)21(20)14-5-3-6-15(23)11-14;/h3-8,11,16-18H,9-10,12-13H2,1-2H3;1H 11431658
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
264 571194FZPCUWBL4FQLVBFA22ZL11SL InChI=1S/C22H24ClFN2O2/c1-26(2)16-9-10-17(26)13-18(12-16)28-22(27)25-20-8-4-7-19(24)21(20)14-5-3-6-15(23)11-14/h3-8,11,16-18H,9-10,12-13H2,1-2H3/p+1 11431659
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
265 6P1UTQL9GMLTF2PTXRHJRK3YDXCB43 InChI=1S/C24H29N7O2.ClH/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32;/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29);1H 11431660
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
266 HT6B1ZS581HWZ1P5VX9S2DN8ULM53M InChI=1S/C27H22ClN5S/c28-25-21-14-19(13-17-5-2-1-3-6-17)32-22(21)10-11-23(25)33-27-26-24(30-16-31-27)15-20(34-26)9-8-18-7-4-12-29-18/h1-3,5-6,10-11,14-16,18,29,32H,4,7,12-13H2,(H,30,31,33)/t18-/m0/s1 11431661
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
267 828W8LBFHTNLXRVD61DXG7XCSBBSAL InChI=1S/C20H20Br2O4/c1-5-7-11-9-13(25-3)19(23)15(17(11)21)16-18(22)12(8-6-2)10-14(26-4)20(16)24/h5-6,9-10,23-24H,1-2,7-8H2,3-4H3 11431662
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
268 C21DP8BGZGCDLBJPMH81T6KL3D3M1N InChI=1S/C20H15Cl2NO5S2/c21-14-5-3-11(8-15(14)22)16-6-4-13(28-16)10-17-19(27)23(20(29)30-17)7-1-2-12(24)9-18(25)26/h3-6,8,10H,1-2,7,9H2,(H,25,26)/b17-10- 11431663
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
269 Y7JHNCNFBDD8ZXDCUCRSD6Z8TAN1GC InChI=1S/C10H22NO3.C2F6NO4S2/c1-3-12-8-9-13-6-4-11(2)5-7-14-10-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10H2,1-2H3;/q+1;-1 11431664
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
270 J4FBYCGU86T32N9QM3T1K2DHZQZ4NC InChI=1S/C10H22NO3/c1-3-12-8-9-13-6-4-11(2)5-7-14-10-11/h3-10H2,1-2H3/q+1 11431665
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
271 ZNRYCRLK4BCNNMHKL4UNA66GSQHPYU InChI=1S/C23H22N2O6.CH2O3/c1-24(2)5-6-25-21-13-8-18-19(31-11-30-18)9-14(13)22(26)20(21)12-7-16(28-3)17(29-4)10-15(12)23(25)27;2-1(3)4/h7-10H,5-6,11H2,1-4H3;(H2,2,3,4) 11431666
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
272 ZNRYCRLK4BCNNMHKL4UPD2TPBJGLML InChI=1S/C23H22N2O6/c1-24(2)5-6-25-21-13-8-18-19(31-11-30-18)9-14(13)22(26)20(21)12-7-16(28-3)17(29-4)10-15(12)23(25)27/h7-10H,5-6,11H2,1-4H3 11431667
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
273 1U2Y8GGTGM81BXN5RK1W5MSW1CBVLR InChI=1S/C26H23F3N2O4/c1-16(34-21-9-11-22(12-10-21)35-25(2,3)24(32)33)17-4-13-23-18(14-17)15-31(30-23)20-7-5-19(6-8-20)26(27,28)29/h4-16H,1-3H3,(H,32,33) 11431668
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
274 LACLUKZLRY7MJ4UD4782LZZJ92TKFB InChI=1S/C21H23F3N4O4S/c1-14-18(15-5-3-2-4-6-15)20(14,19(29)30)26-33(31,32)28-11-9-27(10-12-28)17-8-7-16(13-25-17)21(22,23)24/h2-8,13-14,18,26H,9-12H2,1H3,(H,29,30)/t14?,18-,20+/m1/s1 11431669
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
275 YYH39SJPNGVMBB481VY3YRJLSPRQCK InChI=1S/C19H20N2O9S2/c22-8-13-16(23)17(24)18(25)19(30-13)32-15-7-14(31-9-10-4-2-1-3-5-10)11(20(26)27)6-12(15)21(28)29/h1-7,13,16-19,22-25H,8-9H2/t13-,16+,17+,18-,19+/m1/s1 11431670
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
276 C36S4Q7P8FDYKGR7ZB93X4UAMHAWQD InChI=1S/C23H28N6O6/c1-23(2,3)35-22(34)26-15-8-17(28(5)12-15)20(31)24-13-7-16(27(4)10-13)19(30)25-14-9-18(21(32)33)29(6)11-14/h7-12H,1-6H3,(H,24,31)(H,25,30)(H,26,34)(H,32,33) 11431671
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
277 ZRY4F6LUA4LCV35Y13632URGKB9J53 InChI=1S/C27H27F3N2O3/c1-34-23-13-17-10-11-32(26(27(31)33)16-6-4-3-5-7-16)22(20(17)15-24(23)35-2)9-8-18-12-19(28)14-21(29)25(18)30/h3-7,12-15,22,26H,8-11H2,1-2H3,(H2,31,33)/t22-,26+/m0/s1 11431672
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
278 FPXN772LRR4SS5K3CSTRV2XQPTSZSX InChI=1S/C21H28N2O9S/c1-10-14(24)6-15(25)11-8-33-9-13(18(27)30-5)22-17(26)12(7-31-19(28)16(10)11)23-20(29)32-21(2,3)4/h6,12-13,24-25H,7-9H2,1-5H3,(H,22,26)(H,23,29)/t12-,13+/m1/s1 11431673
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
279 VDKM8URTNQ5MU6V2RFYF8M6L6ZFUY7 InChI=1S/C24H29FN6O4/c1-14(2)21-19(10-9-17(32)11-18(33)12-20(34)35)22(15-5-7-16(25)8-6-15)28-24(27-21)31(4)23-26-13-30(3)29-23/h5-10,13-14,17-18,32-33H,11-12H2,1-4H3,(H,34,35)/b10-9+/t17-,18-/m1/s1 11431674
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
280 YU8V7JLALCWWPQTYNW7QJPXFL9HCBC InChI=1S/C26H25FN8O/c1-14-6-8-18(27)20(10-14)34-26(36)31-15-7-9-19-21(11-15)33-24(32-19)17-12-35(16-4-2-3-5-16)25-22(17)23(28)29-13-30-25/h6-13,16H,2-5H2,1H3,(H,32,33)(H2,28,29,30)(H2,31,34,36) 11431675
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
281 D15FZSGMYVZCDD2B9T2JZVCZTKTY2D InChI=1S/C27H30F2N2O4/c28-26(29)10-8-19(13-26)27(33,18-4-2-1-3-5-18)25(32)30-24-20-14-31(15-21(20)24)11-9-17-6-7-22-23(12-17)35-16-34-22/h1-7,12,19-21,24,33H,8-11,13-16H2,(H,30,32)/t19?,20-,21+,24?,27? 11431676
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
282 SPN88VY12UGTPG4K5S91733L13UD9U InChI=1S/C26H28N8O2/c1-3-4-15-33-22-23(30-25(33)32-14-8-11-19(27)16-32)31(2)26(36)34(24(22)35)17-21-28-13-12-20(29-21)18-9-6-5-7-10-18/h5-7,9-10,12-13,19H,8,11,14-17,27H2,1-2H3 11431677
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
283 M1QGG32RLMS3MSTKP2H6AABJ8B8SX3 InChI=1S/C26H33FN4O4/c1-15(2)19-8-7-18(25(28-19)33-5)23-16(3)11-20-24(29-23)17(4)12-31(20)21-13-30(26(32)34-6)14-22(21)35-10-9-27/h7-8,11-12,15,21-22H,9-10,13-14H2,1-6H3/t21?,22-/m0/s1 11431678
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
284 DQ6Y9A4DTZAK88K3WWT41WSTD2G816 InChI=1S/C27H36N2O6/c1-6-10-24(23(18-30)28-25(31)35-27(2,3)4)29(17-20-13-15-22(33-5)16-14-20)26(32)34-19-21-11-8-7-9-12-21/h6-9,11-16,23-24,30H,1,10,17-19H2,2-5H3,(H,28,31)/t23-,24-/m0/s1 11431679
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
285 FMFMZJ7X9LAW9KTJU1PFQJU2988CQJ InChI=1S/C30H32N2O4/c1-3-31-30(34)22-9-10-25-27(17-22)36-19-23-6-4-5-7-24(23)29(25)21-12-14-32(15-13-21)18-20-8-11-26(33)28(16-20)35-2/h4-11,16-17,33H,3,12-15,18-19H2,1-2H3,(H,31,34) 11431680
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
286 H46GKBLGWG5FTVTN38CMUM1146QDGT InChI=1S/C26H33FN4O2S/c1-26(2,30-34(32,33)29-23-9-4-5-10-23)21-8-6-7-20(17-21)25-18-24(28-31(25)3)16-13-19-11-14-22(27)15-12-19/h6-8,11-12,14-15,17-18,23,29-30H,4-5,9-10,13,16H2,1-3H3 11431681
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
287 Z5G7PMLDTC86S21TDCWQCRURJ1RQJ9 InChI=1S/C31H48O4/c1-19(2)15-20-16-29(8,33)24-28(7)14-10-22-26(5)12-11-23(32)25(3,4)21(26)9-13-27(22,6)30(28)17-31(24,35-20)34-18-30/h11-12,19-22,24,33H,9-10,13-18H2,1-8H3/t20-,21+,22-,24?,26+,27-,28-,29+,30-,31+/m1/s1 11431682
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
288 NMLP76BZB8MNSQNGWT46FKCPAKKYPK InChI=1S/C30H48N2O3/c1-18(2)15-28(34)31-26-16-21-9-10-22-24-12-11-23(19(3)32(7)8)29(24,5)14-13-25(22)30(21,6)17-27(26)35-20(4)33/h12,15,19,21-23,25-27H,9-11,13-14,16-17H2,1-8H3,(H,31,34)/t19-,21-,22-,23+,25-,26+,27-,29+,30-/m0/s1 11431683
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
289 HKRK6K238MX5F2DGP7P1633PQTX3LT InChI=1S/C25H18ClFO5S/c1-33(29,30)21-12-6-18(7-13-21)24-22(17-4-10-20(27)11-5-17)14-23(32-25(24)28)31-15-16-2-8-19(26)9-3-16/h2-14H,15H2,1H3 11431684
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
290 5XFW2VP68FHJXTGQ8L37FWDWZQGRHD InChI=1S/C30H25ClO4/c31-23-13-11-22(12-14-23)30-26(21-9-5-2-6-10-21)18-28(32)29(30,33)25-16-15-24(17-27(25)35-30)34-19-20-7-3-1-4-8-20/h1-17,26,28,32-33H,18-19H2/t26-,28-,29-,30-/m0/s1 11431685
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
291 2XA1ZNJVTNZ2VZT1LTUYA6QVADX5R1 InChI=1S/C6H4S8.4K/c7-1-2(8)12-5(11-1)6-13-3(9)4(10)14-6;;;;/h7-10H;;;;/q;4*+1/p-4 11431686
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
292 2XA1ZNJVTNZ2VZT1LTUFR4NRBJ3YLB InChI=1S/C6H4S8/c7-1-2(8)12-5(11-1)6-13-3(9)4(10)14-6/h7-10H 11431687
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
293 WG2TFUBW2QCVKD5KXS16GM8TKT838P InChI=1S/C10H11O2S.3C4H9.Sn/c1-12-8-5-9-13(11)10-6-3-2-4-7-10;3*1-3-4-2;/h2-7H,8H2,1H3;3*1,3-4H2,2H3; 11431688
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
294 PMV6GQJSB86FZ1ZQP5JV3YXZ2D1PZG InChI=1S/C22H20F5N3O4/c1-12(34-20(33)28-11-21(23,24)22(25,26)27)18(31)29-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)30(2)19(17)32/h3-10,12,17H,11H2,1-2H3,(H,28,33)(H,29,31)/t12-,17?/m0/s1 11431689
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
295 3F2FPZH76PVP8BGZ2S7S9C8157SCXW InChI=1S/C23H33BrO6/c1-4-5-11-17(24)12-13-19(25)28-20-18(15-26-14-16-9-7-6-8-10-16)27-22-21(20)29-23(2,3)30-22/h6-10,17-18,20-22H,4-5,11-15H2,1-3H3/t17-,18-,20+,21-,22-/m1/s1 11431690
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
296 FPG7VKBBSAWSM3ZW98TGJRSLYXNRZ9 InChI=1S/C21H22F3N3O7/c1-12-7-25(19(32)27(11-29)16(12)30)17-14-15(33-8-13-5-3-2-4-6-13)20(10-28,34-17)9-26(14)18(31)21(22,23)24/h2-7,14-15,17,28-29H,8-11H2,1H3/t14-,15-,17-,20-/m1/s1 11431691
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
297 DS41Z2QGG62H1ANDMHV9G5KKAKMQNL InChI=1S/C24H22Cl2N4OS/c25-17-6-3-7-18(26)22(17)28-24-29-23(31)21(32-24)13-16-8-9-19-20(12-16)30(14-27-19)11-10-15-4-1-2-5-15/h3,6-9,12-15H,1-2,4-5,10-11H2,(H,28,29,31)/b21-13+ 11431692
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
298 1F3AYUY7KWCVSMNVMHCN6R5XLCWF9A InChI=1S/C25H22F3N3O4/c1-33-13-12-29-24(32)18-4-11-23-22(14-18)30-16-31(23)19-5-9-20(10-6-19)34-15-17-2-7-21(8-3-17)35-25(26,27)28/h2-11,14,16H,12-13,15H2,1H3,(H,29,32) 11431693
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
299 P353AJ29YNJ598RMPSJ1JPN57JYKDZ InChI=1S/C21H22F3N3O5S/c1-25-20(29)18-11-14-5-8-17(26-33(30,31)32)10-15(14)12-27(18)19(28)9-4-13-2-6-16(7-3-13)21(22,23)24/h2-3,5-8,10,18,26H,4,9,11-12H2,1H3,(H,25,29)(H,30,31,32)/t18-/m0/s1 11431694
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
300 GGUGKAJYR1MJL5AL2QG577ZXGXJ63F InChI=1S/C25H23F4N5O/c26-20-8-6-19(23(15-20)25(27,28)29)7-11-24-32-22(17-35-24)16-30-21-9-4-18(5-10-21)3-1-2-13-34-14-12-31-33-34/h4-12,14-15,17,30H,1-3,13,16H2/b11-7+ 11431695
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
301 RGGZT7DUG9APWW43L9CN5STVWL1WGW InChI=1S/C25H29F2N5O3/c1-32(2)23-19-12-20(26)21(27)13-22(19)30-25(31-23)29-16-7-5-15(6-8-16)28-24(33)14-9-17(34-3)11-18(10-14)35-4/h9-13,15-16H,5-8H2,1-4H3,(H,28,33)(H,29,30,31) 11431696
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
302 SXTGBNTPWRTCYQLPARVR99J64KF5Q1 InChI=1S/C29H27NO6/c1-21(25-10-14-26(15-11-25)34-19-22-5-3-2-4-6-22)36-27-12-7-23(8-13-27)20-35-29-16-9-24(18-31)17-28(29)30(32)33/h2-17,21,31H,18-20H2,1H3 11431697
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
303 PJR1NHPRAV7SRA3MH4GXY13SX36ZZZ InChI=1S/C28H27N3O5/c1-3-36-28(34)25(16-18-12-14-20(35-2)15-13-18)31-26(32)21-9-5-7-11-23(21)30-27(33)24-17-19-8-4-6-10-22(19)29-24/h4-15,17,25,29H,3,16H2,1-2H3,(H,30,33)(H,31,32) 11431698
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
304 UKN12MZS8K4UT3DP98D7NLSACTFGXG InChI=1S/C24H34F3N3O4/c1-17(16-28-20-6-8-21(9-7-20)34-24(25,26)27)29-23(32)19(14-18-4-2-3-5-18)15-22(31)30-10-12-33-13-11-30/h6-9,17-19,28H,2-5,10-16H2,1H3,(H,29,32)/t17-,19+/m0/s1 11431699
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
305 J3ZZ89JLHFJBATLNKJSBFCD3J8V4QH InChI=1S/C29H28FN3O3/c1-19(17-32-10-12-35-13-11-32)33-27-9-6-20(15-26(27)31-29(33)34)14-25-23-5-3-2-4-21(23)18-36-28-16-22(30)7-8-24(25)28/h2-9,14-16,19H,10-13,17-18H2,1H3,(H,31,34)/b25-14+/t19-/m0/s1 11431700
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
306 WFAPS7UFKRSZBXM6TPFSB1ZUWY8Y21 InChI=1S/C30H31NO5/c1-5-35-30(32)28-27(23-12-8-10-20-9-6-7-11-22(20)23)19(2)31-14-13-21-17-26(36-16-15-33-3)25(34-4)18-24(21)29(28)31/h6-12,17-18H,5,13-16H2,1-4H3 11431701
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
307 WAPDJWL9YW3V7GSRQL2RT49CA1357L InChI=1S/C28H31N5O3/c1-2-22(26(35)19-6-4-3-5-7-19)21-12-13-24-23(16-21)31-28(33(24)15-14-25(30)34)32-27(36)20-10-8-18(17-29)9-11-20/h8-13,16,19,22H,2-7,14-15H2,1H3,(H2,30,34)(H,31,32,36) 11431702
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
308 XD4R7VN423WS9YSCBLQS1C1MZJLLC9 InChI=1S/C25H36FN7O2/c1-17(34)16-33-13-11-19(12-14-33)28-24-30-23(27-18-7-5-3-4-6-8-18)31-25(32-24)29-20-9-10-22(35-2)21(26)15-20/h9-10,15,18-19H,3-8,11-14,16H2,1-2H3,(H3,27,28,29,30,31,32) 11431703
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
309 CMXP4U3TD5WZQ9YDWN7X171QFY8GU9 InChI=1S/C23H31N7O3S/c1-24-20(31)16-28-7-9-30(10-8-28)22(32)19-15-25-23(34-2)27-21(19)26-17-3-5-18(6-4-17)29-11-13-33-14-12-29/h3-6,15H,7-14,16H2,1-2H3,(H,24,31)(H,25,26,27) 11431704
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
310 9LKV51JA198CVWMAMVZACPF9PNM7ZF InChI=1S/C30H35N3O3/c1-31-18-16-30(20-31)15-8-17-32(30)29(36)33-25-19-23(28(34)35)13-14-24(25)26(21-9-4-2-5-10-21)27(33)22-11-6-3-7-12-22/h3,6-7,11-14,19,21H,2,4-5,8-10,15-18,20H2,1H3,(H,34,35) 11431705
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
311 874CRH7QN63NBJHG4SM7M1ZNY762GU InChI=1S/C29H35N5O2/c1-21(2)34(22(3)4)18-8-17-33-20-23-11-12-25(19-28(23)32-33)31-29(35)30-24-13-15-27(16-14-24)36-26-9-6-5-7-10-26/h5-7,9-16,19-22H,8,17-18H2,1-4H3,(H2,30,31,35) 11431706
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
312 R4F77FS5YL7LLNM42GKSRGZCYMPFRV InChI=1S/C28H35N7O/c1-34-26(31-32-33-34)23-12-7-13-24(21-23)29-27(36)30-25-14-5-6-15-28(25)16-19-35(20-17-28)18-8-11-22-9-3-2-4-10-22/h2-4,7-13,21,25H,5-6,14-20H2,1H3,(H2,29,30,36)/b11-8+ 11431707
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
313 18CMNXDQMAS87Z8SKPD56QDTBXRZWC InChI=1S/C25H35N5O3S/c1-18-4-8-24(9-5-18)34(32,33)30(22-6-7-22)23-10-13-29(14-11-23)15-12-26-25(31)28-21-16-19(2)27-20(3)17-21/h4-5,8-9,16-17,22-23H,6-7,10-15H2,1-3H3,(H2,26,27,28,31) 11431708
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
314 8WCLGG5CVQ7KRH79D9BXDYBTYRB2P4 InChI=1S/C27H29F2NOS2/c28-24-12-8-22(9-13-24)27(23-10-14-25(29)15-11-23)31-18-16-26-32-19-30(20-33-26)17-4-7-21-5-2-1-3-6-21/h1-3,5-6,8-15,26-27H,4,7,16-20H2 11431709
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
315 KJB8XNTWUX4J15Z83DWVVY5GF14LJR InChI=1S/C22H16N2.2ClH.Pd/c1-17-11-13-23-21(15-17)9-7-19-5-3-4-6-20(19)8-10-22-16-18(2)12-14-24-22;;;/h3-6,11-16H,1-2H3;2*1H;/q;;;+2/p-2 11431710
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
316 KJB8XNTWUX4J15Z83DWR7NRXW4LRQR InChI=1S/C22H16N2/c1-17-11-13-23-21(15-17)9-7-19-5-3-4-6-20(19)8-10-22-16-18(2)12-14-24-22/h3-6,11-16H,1-2H3 11431711
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
317 WD9G5K9RFNKDDLUV3G61UDURD653A7 InChI=1S/C27H51NO4S/c1-21(2)18-16-14-12-10-9-11-13-15-17-19-24-23(20-33-22(3)29)28(27(7,8)31-24)25(30)32-26(4,5)6/h21,23-24H,9-20H2,1-8H3/t23-,24-/m1/s1 11431712
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
318 HFPHKPL7P7AL9V5PX69T2BK4UGS8PA InChI=1S/C24H39N3O5.ClH/c1-15(2)20(27-21(28)16(3)25)22(29)26-19(23(30)32-24(4,5)6)10-8-9-17-11-13-18(31-7)14-12-17;/h11-16,19-20H,8-10,25H2,1-7H3,(H,26,29)(H,27,28);1H/t16-,19-,20-;/m0./s1 11431713
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
319 HFPHKPL7P7AL9V5PX692TUAUB5CZG9 InChI=1S/C24H39N3O5/c1-15(2)20(27-21(28)16(3)25)22(29)26-19(23(30)32-24(4,5)6)10-8-9-17-11-13-18(31-7)14-12-17/h11-16,19-20H,8-10,25H2,1-7H3,(H,26,29)(H,27,28)/t16-,19-,20-/m0/s1 11431714
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
320 MSSS4D7QNCWARFK78MDVLWGHFAARHH InChI=1S/C26H32ClN3O2S/c1-26(2,13-18-8-10-21(32-3)11-9-18)28-14-24(31)23-16-33-17-30(23)15-20-12-19-6-4-5-7-22(19)29-25(20)27/h4-12,23-24,28,31H,13-17H2,1-3H3/t23-,24+/m1/s1 11431715
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
321 NF57DJPH6RFVMQU1CZT84W7CJBDTNC InChI=1S/C15H19BrN2O5.Tc/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23;/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23);/i;1+1 11431716
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
322 T6TH933VYAYXHMG68FDV1RWF2KPUX5 InChI=1S/C17H34Br2O2Si2/c1-17(2,3)23(7,8)21-12-9-13(16(19)22(4,5)6)14(11-18)15(20)10-12/h12,14-15,20H,9-11H2,1-8H3/b16-13+/t12-,14+,15+/m1/s1 11431717
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
323 SHSVH7C3K6GYQDXKZG7MX1XW7YCRMF InChI=1S/C20H22O3.C7H7Cl2N/c1-12(2)16-9-10-17(13(3)4)18(11-16)19(21)14-5-7-15(8-6-14)20(22)23;8-6-2-1-5(4-10)7(9)3-6/h5-13H,1-4H3,(H,22,23);1-3H,4,10H2 11431718
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
324 SHSVH7C3K6GYQDXKZG7HR7GT2XZS8W InChI=1S/C20H22O3/c1-12(2)16-9-10-17(13(3)4)18(11-16)19(21)14-5-7-15(8-6-14)20(22)23/h5-13H,1-4H3,(H,22,23) 11431719
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
325 RZNQNKYA7X2GDDRA5S8NQXVXBGT7G7 InChI=1S/C17H19F5N4O3S2/c1-10-7-14(15(30(3,28)29)9-13(10)16(27)25-17(23)24)26(2)11-5-4-6-12(8-11)31(18,19,20,21)22/h4-9H,1-3H3,(H4,23,24,25,27) 11431720
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
326 6W6ZF4RTB72N4MTQZ1BAYA6LLXHWZC InChI=1S/C28H18N6O3/c35-34(36)23-14-10-20(11-15-23)28-33-32-27(37-28)19-8-12-22(13-9-19)30-26-24(18-5-2-1-3-6-18)17-21-7-4-16-29-25(21)31-26/h1-17H,(H,29,30,31) 11431721
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
327 UPGP31RZFD95X4V45JDACHD24JSPNY InChI=1S/C23H34O11/c1-9-12-13(18-16(9)32-23(4,5)34-18)10(19(26)27-6)7-28-20(12)31-21-15(25)14(24)17-11(30-21)8-29-22(2,3)33-17/h7,9,11-18,20-21,24-25H,8H2,1-6H3/t9-,11+,12+,13+,14+,15+,16+,17+,18-,20-,21-/m0/s1 11431722
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
328 VK5BQH6DT4SAKDG6JC5RPKHND4YBP2 InChI=1S/C25H21F3N2O3S/c1-24(2,23(31)32)33-20-10-12-21(13-11-20)34-15-17-5-3-4-16-14-29-30(22(16)17)19-8-6-18(7-9-19)25(26,27)28/h3-14H,15H2,1-2H3,(H,31,32) 11431723
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
329 HRTQ371B3KU5JJX4V75HZUMU93NPS1 InChI=1S/C26H30O9/c27-25(28)21-15-17-1-5-23(21)34-13-11-32-9-7-31-8-10-33-12-14-35-24-6-2-18(16-22(24)26(29)30)20-4-3-19(17)20/h1-2,5-6,15-16,19-20H,3-4,7-14H2,(H,27,28)(H,29,30) 11431724
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
330 B97YM3A43YHSY6LFFX2N9MX1Y2R95U InChI=1S/C26H31FN2O6/c1-2-33-26-20(15-23(30)35-26)29-24(31)19(13-16-7-4-3-5-8-16)28-25(32)22-12-11-21(34-22)17-9-6-10-18(27)14-17/h6,9-12,14,16,19-20,26H,2-5,7-8,13,15H2,1H3,(H,28,32)(H,29,31)/t19-,20?,26?/m0/s1 11431725
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
331 UBKA33BXPTKKK68AJNTXC89FBBC7MC InChI=1S/C25H31FN4O5/c1-13-21(12-19-18-9-15(26)5-6-20(18)29-24(19)34)28-14(2)23(13)25(35)27-8-7-16(31)10-17(32)11-22(33)30(3)4/h5-6,9,12,16-17,28,31-32H,7-8,10-11H2,1-4H3,(H,27,35)(H,29,34)/b19-12- 11431726
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
332 UBKA33BXPTKKK68AJNTMT64X6Q5WWP InChI=1S/C25H31FN4O5/c1-13-21(12-19-18-9-15(26)5-6-20(18)29-24(19)34)28-14(2)23(13)25(35)27-8-7-16(31)10-17(32)11-22(33)30(3)4/h5-6,9,12,16-17,28,31-32H,7-8,10-11H2,1-4H3,(H,27,35)(H,29,34)/b19-12-/t16-,17-/m1/s1 11431727
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
333 NU41QRDU2F6S28W6Z95FRB9QT85GLR InChI=1S/C27H22N2O5S/c1-31-24-12-20-22(13-25(24)32-2)28-9-8-23(20)34-19-7-5-16-10-18(6-4-17(16)11-19)29-27(30)21-14-35-15-26(21)33-3/h4-15H,1-3H3,(H,29,30) 11431728
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
334 TP8PZZZCH5411X8JBWYW7MDYPPLVXX InChI=1S/C26H20F2N6S/c27-16-3-7-20(28)15(10-16)11-24-33-21-8-5-18(12-22(21)34-24)32-26-25-23(30-14-31-26)13-19(35-25)6-4-17-2-1-9-29-17/h3,5,7-8,10,12-14,17,29H,1-2,9,11H2,(H,33,34)(H,30,31,32)/t17-/m1/s1 11431729
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
335 PAT1KDMP6B38NLD5827UD2P1NCQV8M InChI=1S/C22H29F3N4O3S/c1-16-14-27(18-5-6-19(13-18)28-10-9-26-15-28)11-12-29(16)33(31,32)20-7-3-17(4-8-20)21(2,30)22(23,24)25/h3-4,7-10,15-16,18-19,30H,5-6,11-14H2,1-2H3/t16-,18-,19+,21?/m1/s1 11431730
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
336 5D7GSS84M9R5HTMFXY3C7R75ZWTD5G InChI=1S/C27H30N6O3/c34-23(19-5-2-1-3-6-19)16-33-26-30-22(21-9-12-28-18-29-21)15-24(35)32(26)14-11-27(33)10-13-31(17-27)25(36)20-7-4-8-20/h1-3,5-6,9,12,15,18,20,23,34H,4,7-8,10-11,13-14,16-17H2/t23-,27?/m1/s1 11431731
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
337 V2GXS6KFVVXMHC9MXSCLH2ZB4KDZMV InChI=1S/C26H30N8O2/c1-5-6-13-33-22-23(30-25(33)32-12-8-10-18(27)14-32)31(4)26(36)34(24(22)35)15-20-28-17(3)21-16(2)9-7-11-19(21)29-20/h7,9,11,18H,8,10,12-15,27H2,1-4H3 11431732
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
338 7DM81RZW8Q4N4CK94WJCW2713UW9V8 InChI=1S/C28H34N6O2/c1-20(21-7-4-3-5-8-21)31-26-12-13-33(17-23(26)18-35)16-22-11-14-34-27(22)28(29-19-30-34)32-24-9-6-10-25(15-24)36-2/h3-11,14-15,19-20,23,26,31,35H,12-13,16-18H2,1-2H3,(H,29,30,32)/t20-,23+,26-/m1/s1 11431733
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
339 12RB37Q5MM2LMNF3Y6CRNDTBX2CJ9N InChI=1S/C29H36N6O/c1-19-9-13-21(14-10-19)34-25(17-23(32-34)28(3,4)5)30-27(36)31-26-18-24(29(6,7)8)33-35(26)22-15-11-20(2)12-16-22/h9-18H,1-8H3,(H2,30,31,36)/i27+2 11431734
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
340 S8GYPVWQ2NU1BRB7VBRPW8C6N6HPNK InChI=1S/C25H40N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23(32(29,30)31)24-26-22-19-17-16-18-21(22)25(28)27-24/h16-19,23H,2-15,20H2,1H3,(H,26,27,28)(H,29,30,31) 11431736
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
341 PWB7M8QYAKLDMXDV6XTBSBT86K9T16 InChI=1S/C22H34N2O6S2/c1-11-5-4-6-13(7-11)10-32-14-8-15(23-9-14)21(29)24-16(12(2)25)20-18(27)17(26)19(28)22(30-20)31-3/h4-7,12,14-20,22-23,25-28H,8-10H2,1-3H3,(H,24,29) 11431737
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
342 F9ABT1GNJGY3QNYWFHHUGGRLP52HAZ InChI=1S/C30H50O3Si/c1-11-26-17-18-27(25(7)8)29(26,9)22-23-30(20-15-16-24(5)6,21-19-28(31)32-10)33-34(12-2,13-3)14-4/h11,16-17,25,27H,1,12-15,18,20,22-23H2,2-10H3/t27-,29+,30?/m1/s1 11431738
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
343 G6NJXGT49F8YVWTXUPNGT8VQMR4BMZ InChI=1S/C29H50O2Si2/c1-12-24-20-25(19-18-23-16-14-13-15-17-23)27(22-31-33(10,11)29(5,6)7)26(24)21-30-32(8,9)28(2,3)4/h12-19,24-27H,1,20-22H2,2-11H3/b19-18+/t24-,25+,26-,27+/m1/s1 11431739
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
344 X72PK72AWV4AYLSLBJ1B3F19QFY423 InChI=1S/C24H32ClN3O.2ClH/c25-22-6-4-5-21(17-22)23(24(29)9-2-1-3-10-24)19-28-15-13-27(14-16-28)18-20-7-11-26-12-8-20;;/h4-8,11-12,17,23,29H,1-3,9-10,13-16,18-19H2;2*1H 11431740
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
345 X72PK72AWV4AYLSLBJ1N55HLVDVN8Z InChI=1S/C24H32ClN3O/c25-22-6-4-5-21(17-22)23(24(29)9-2-1-3-10-24)19-28-15-13-27(14-16-28)18-20-7-11-26-12-8-20/h4-8,11-12,17,23,29H,1-3,9-10,13-16,18-19H2 11431741
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
346 WVY4FPFX2LU59X5J749PWQTCDPBC5P InChI=1S/C28H23ClN2O4/c29-18-11-9-17(10-12-18)24-22-15-34-14-13-31(22)28(20-6-2-3-7-21(20)30-26(28)33)27(24)16-35-23-8-4-1-5-19(23)25(27)32/h1-12,22,24H,13-16H2,(H,30,33) 11431742
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
347 TYB22YWUB7UVVJRBPX84FT4ZQUN3LF InChI=1S/C22H19ClN4O3S2/c1-2-27(14-15-7-4-3-5-8-15)22(28)17-12-11-16(23)13-19(17)26-32(29,30)20-10-6-9-18-21(20)25-31-24-18/h3-13,26H,2,14H2,1H3 11431743
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
348 LLQ68DT7FWTGCYK7VNZWGA6BAK23SU InChI=1S/C26H35ClN4O3/c27-22-15-21(25-20(24(22)28)9-14-34-25)26(33)29-19-7-10-30(11-8-19)16-18-5-12-31(13-6-18)23(32)4-3-17-1-2-17/h3-4,15,17-19H,1-2,5-14,16,28H2,(H,29,33)/b4-3+ 11431744
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
349 YGRVPTQXWHKVQ4YNRT189WCCMGU8PJ InChI=1S/C26H24Cl2O5/c27-18-8-4-16(5-9-18)21-14-20(29)15-22(17-6-10-19(28)11-7-17)26(21)23(30)32-25(33-24(26)31)12-2-1-3-13-25/h4-11,21-22H,1-3,12-15H2/t21-,22+ 11431745
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
350 5VG1STYMLVPRPH575WZA4UUY3UPU4U InChI=1S/C18H16Cl2N4O4S2/c1-28-18-17(24-30(26,27)14-4-2-3-12(19)16(14)20)22-9-15(23-18)29-10-13(25)11-5-7-21-8-6-11/h2-9,13,25H,10H2,1H3,(H,22,24) 11431746
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
351 JRP8Q4V7NW7SRGTJKZ571LBHY2C2LX InChI=1S/C22H19F6N3O3/c1-20(23,18(33)29-11-21(24,25)22(26,27)28)19(34)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)31(2)17(16)32/h3-10,16H,11H2,1-2H3,(H,29,33)(H,30,34) 11431747
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
352 3SQ3QCLA8AGM536DRQCKNUQKTR3N93 InChI=1S/C21H19F6N5O2/c1-33-11-10-28-17-30-18(29-15-8-6-14(7-9-15)20(22,23)24)32-19(31-17)34-12-13-4-2-3-5-16(13)21(25,26)27/h2-9H,10-12H2,1H3,(H2,28,29,30,31,32) 11431748
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
353 5L7KXGCKTYA3DF5NWNJ279W5TAA9US InChI=1S/C21H17F4NO4S2/c22-15-7-5-12(21(23,24)25)10-14(15)16-8-6-13(30-16)11-17-19(29)26(20(31)32-17)9-3-1-2-4-18(27)28/h5-8,10-11H,1-4,9H2,(H,27,28)/b17-11- 11431750
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
354 LXYL6T5K3GJ8JDW5M4XV599MVMUGP5 InChI=1S/C25H20F3NO4S/c1-2-16-4-3-5-19(13-16)29-34(31,32)20-9-6-17(7-10-20)12-18-8-11-23-21(14-18)22(25(26,27)28)15-24(30)33-23/h3-11,13-15,29H,2,12H2,1H3 11431751
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
355 L3A3ZXQFR4A89C612Z1937UPJN8911 InChI=1S/C19H33N7O8/c1-19(2,3)34-18(30)23-12-8-6-10-25(15(12)28)11-14(27)22-13(16(29)33-4)7-5-9-21-17(20)24-26(31)32/h12-13H,5-11H2,1-4H3,(H,22,27)(H,23,30)(H3,20,21,24)/t12?,13-/m0/s1 11431752
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
356 KT3XC38MJGA629B89RDYS7WD7774J5 InChI=1S/C25H25N7O4/c1-25(2,3)36-24(34)32-16-26-19-20(32)27-23(28-21(19)35-15-17-11-7-5-8-12-17)29-30-31(4)22(33)18-13-9-6-10-14-18/h5-14,16H,15H2,1-4H3/b30-29+ 11431753
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
357 ZHCV88W9JWCRD47ZVLT25F2GBYTLS5 InChI=1S/C26H28F3N3O3/c1-15-23(17-9-5-12-22(35-2)24(17)29)25(33)32(14-21(30)16-7-3-4-8-16)26(34)31(15)13-18-19(27)10-6-11-20(18)28/h5-6,9-12,16,21H,3-4,7-8,13-14,30H2,1-2H3/t21-/m1/s1 11431754
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
358 8G5YHY3XCUSP88XFCY29SVC1UV1HYL InChI=1S/C23H23F2N5O3S/c1-30(2)13-20(31)29-19-12-15(9-11-26-19)14-34-22-18(4-3-10-27-22)21(32)28-16-5-7-17(8-6-16)33-23(24)25/h3-12,23H,13-14H2,1-2H3,(H,28,32)(H,26,29,31) 11431755
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
359 3VQ36M3JTD6RAK6Y62W9NFTFMBZWGY InChI=1S/C22H25N5O6S/c1-22(20(31-2)32-3)19(28)18(14-11-13(26-34(4,29)30)9-10-17(14)33-22)27-16-8-6-5-7-15(16)25-21(27)24-12-23/h5-11,18-20,26,28H,1-4H3,(H,24,25)/t18-,19+,22-/m0/s1 11431756
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
360 K61HQUQABZQ9CJLSAY2FDN9SX75L84 InChI=1S/C27H32F3N3O2/c1-26(2,3)19-8-10-20(11-9-19)33-16-17-35-24(25(33)34)18-21-22(27(28,29)30)6-5-7-23(21)32-14-12-31(4)13-15-32/h5-11,18H,12-17H2,1-4H3/b24-18- 11431757
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
361 LF2M3K43SYW4VDDPPDCZ6WR853M2PP InChI=1S/C29H30FN3O3/c1-36-17-24-3-2-4-27(32-24)31-23-14-11-21-15-26(34)28(25(21)16-23)33-29(35)20-7-5-18(6-8-20)19-9-12-22(30)13-10-19/h5-14,16,24,26,28,34H,2-4,15,17H2,1H3,(H,31,32)(H,33,35)/t24?,26-,28-/m1/s1 11431758
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
362 MGBVYSCPFUTZBZ1BZ7Y46JZ6K8R9B7 InChI=1S/C31H26FN5/c32-26-10-11-28-29(17-26)36-31(35-28)25-12-14-37(15-13-25)20-21-6-8-24(9-7-21)30-27(16-22(18-33)19-34-30)23-4-2-1-3-5-23/h1-11,16-17,19,25H,12-15,20H2,(H,35,36) 11431759
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
363 N6LMJMMS2XAXNPS4PZZMFAL4Y66YLL InChI=1S/C26H25N5O3S/c1-19-6-5-9-21(16-19)35(32,33)22-10-11-24-23(17-22)25(31-12-14-34-15-13-31)29-26(28-24)30-27-18-20-7-3-2-4-8-20/h2-11,16-18H,12-15H2,1H3,(H,28,29,30)/b27-18+ 11431760
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
364 ZCSXZ2QJLFC474NSAG4GWT6PTSK485 InChI=1S/C30H33NO5/c1-6-31-25-10-8-9-11-27(25)35-28-17-12-22(20-26(28)31)21(3)18-19-34-23-13-15-24(16-14-23)36-30(4,5)29(32)33-7-2/h8-18,20H,6-7,19H2,1-5H3/b21-18- 11431761
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
365 2JZ1NRH1AZZ1GX5NF8DMHHQU813V53 InChI=1S/C29H29NO4S/c1-6-7-20(31)17-12-13-35-24(17)14-23-26-18(27-22(34-23)11-10-21(32)28(27)33-5)8-9-19-25(26)16(2)15-29(3,4)30-19/h6,8-15,20,30-32H,1,7H2,2-5H3/b23-14- 11431762
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
366 5ZGLSHA5W5YS555U3BZ9YVAFRZF7DQ InChI=1S/C24H26FN3O3S2/c1-17-7-2-3-11-21(17)23(29)22-16-27-24(32-22)26-13-12-19-9-4-5-14-28(19)33(30,31)20-10-6-8-18(25)15-20/h2-3,6-8,10-11,15-16,19H,4-5,9,12-14H2,1H3,(H,26,27) 11431763
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
367 RLLD83US1CGQMZS71T6UTQQQXU7AH7 InChI=1S/C25H38FN7O2/c1-3-33-13-7-10-19(33)15-27-23-30-24(28-18-11-12-22(35-2)20(26)14-18)32-25(31-23)29-21(16-34)17-8-5-4-6-9-17/h11-12,14,17,19,21,34H,3-10,13,15-16H2,1-2H3,(H3,27,28,29,30,31,32) 11431764
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
368 UGVF5GZ198SRXWQJV4Z3PZPYVBSSSG InChI=1S/C31H37NO4/c1-19-16-32(17-20(19)2)18-21(3)35-27-12-7-24(8-13-27)31-30(23-5-9-25(33)10-6-23)22(4)28-15-26(34)11-14-29(28)36-31/h5-15,19-22,30-31,33-34H,16-18H2,1-4H3/t19-,20+,21-,22-,30-,31+/m1/s1 11431765
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
369 DXHLNWULAVUKNSCFF264MYQURQB1PM InChI=1S/C21H33N3O6S2/c1-4-5-6-7-14-22-15-8-9-16-23(21(18(2)3)17-31(22,27)28)32(29,30)20-12-10-19(11-13-20)24(25)26/h8-13,18,21H,4-7,14-17H2,1-3H3/b9-8-/t21-/m1/s1 11431766
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
370 L99J23TAYWLPA42AXKBRMCXNP3LKG7 InChI=1S/C29H33N3O2S/c1-3-32(4-2)29(34)25-13-9-22(10-14-25)27(21-7-11-24(12-8-21)28(30)33)23-15-17-31(18-16-23)20-26-6-5-19-35-26/h5-14,19H,3-4,15-18,20H2,1-2H3,(H2,30,33) 11431767
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
371 WGPX99UGBLJFYD1SXG8F4XKT3JGUQN InChI=1S/C23H22ClN3O7/c1-14(17-4-2-3-5-18(17)24)34-23(31)26-19-13-33-27-21(19)16-8-6-15(7-9-16)12-32-22(30)25-11-10-20(28)29/h2-9,13-14H,10-12H2,1H3,(H,25,30)(H,26,31)(H,28,29) 11431768
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
372 JTL94ZCMMH6ASSNZMWVNPC7Z5XD2UK InChI=1S/C24H26ClN3O4S/c1-17-5-8-19(9-6-17)33(30,31)32-24(12-3-2-4-13-24)16-26-23(29)20-15-18(7-10-21(20)25)22-11-14-27-28-22/h5-11,14-15H,2-4,12-13,16H2,1H3,(H,26,29)(H,27,28) 11431769
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
373 WAT669P8V5NDXU63JTV22PSW93TFYL InChI=1S/C23H18ClNO3S3/c24-17-11-13-20(14-12-17)31(27,28)25-16-22(30-19-9-5-2-6-10-19)21(15-23(25)26)29-18-7-3-1-4-8-18/h1-15,22H,16H2 11431770
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
374 7GBB9AF64JX1N3CXRH188362ABW3RJ InChI=1S/C16H21F9N4O3/c17-14(18,19)11(30)27-6-2-7-29(13(32)16(23,24)25)10-9-28(12(31)15(20,21)22)5-1-3-26-4-8-27/h26H,1-10H2 11431771
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
375 53UQURU24Z3TUB2ZXCGB8FJBGWPYZD InChI=1S/C25H29BN6O4/c1-19(2)16-32(25(34)23-15-27-11-12-28-23)30-24(33)18-31(17-20-7-4-3-5-8-20)29-14-21-9-6-10-22(13-21)26(35)36/h3-15,19,35-36H,16-18H2,1-2H3,(H,30,33)/b29-14+ 11431772
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
376 DNJ72ZM5VRP2UVAQ8FJPMUG6KGD82L InChI=1S/C21H25N6O6P/c1-14(20(29)31-2)26-34(30,33-16-6-4-3-5-7-16)32-11-21(10-28)8-15(21)9-27-13-25-17-18(22)23-12-24-19(17)27/h3-7,9,12-14,28H,8,10-11H2,1-2H3,(H,26,30)(H2,22,23,24)/b15-9-/t14-,21?,34?/m0/s1 11431773
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
377 JGK6821SYYR2815DACFLFL6RADADMR InChI=1S/C27H19F3N4O2/c1-34-17-33-15-25(34)26(21-5-2-18(13-31)3-6-21)35-16-22-7-4-19(14-32)12-24(22)20-8-10-23(11-9-20)36-27(28,29)30/h2-12,15,17,26H,16H2,1H3 11431774
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
378 LCM3YN8TQAFUNQ1HNDBFYT7C7X16PU InChI=1S/C28H22F2N2O4/c1-36-28(35)25(13-17-4-6-18(7-5-17)20-8-10-23(29)24(30)15-20)32-27(34)22-14-19(9-11-26(22)33)21-3-2-12-31-16-21/h2-12,14-16,25,33H,13H2,1H3,(H,32,34) 11431775
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
379 F4S7QCJURDA6JDH425FXCMVTNJAFRQ InChI=1S/C27H22F2N4O3/c1-15-23(26(35)32(30-15)19-11-7-17(28)8-12-19)25(21-5-3-4-6-22(21)34)24-16(2)31-33(27(24)36)20-13-9-18(29)10-14-20/h3-14,23,25,31,34H,1-2H3 11431776
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
380 UR8N8HPX1TD6C3ST6DQ1AGUPDHMZNH InChI=1S/C25H23F3N2O3S/c1-14(2)22(33-19-9-6-16-10-11-30(13-21(31)32)20(16)12-19)23-15(3)29-24(34-23)17-4-7-18(8-5-17)25(26,27)28/h4-12,14,22H,13H2,1-3H3,(H,31,32) 11431777
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
381 AT1QZGYZ2G3B1D8Y716Y2LQQDA2PZU InChI=1S/C25H23F3N2O3S/c1-3-22-20(29-23(34-22)16-4-6-18(7-5-16)25(26,27)28)11-13-33-19-8-9-21-17(14-19)10-12-30(21)15(2)24(31)32/h4-10,12,14-15H,3,11,13H2,1-2H3,(H,31,32) 11431778
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
382 8NB5CJDV9C2NBN7HBB5RSTF71M16WX InChI=1S/C25H46BrNO3/c1-3-4-5-6-7-8-9-10-11-12-15-23(17-18-26)27-24(20-22(2)28)21-30-25-16-13-14-19-29-25/h20,23,25,27H,3-19,21H2,1-2H3/b24-20+/t23-,25?/m1/s1 11431779
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
383 WZJ2339S3T1P24X9WSU4BK14V1N3JY InChI=1S/C26H24N4O4S/c1-16-6-9-28-23(12-16)29-24(32)13-17-2-4-19(5-3-17)34-21-7-10-27-20-14-22(35-25(20)21)26(33)30-11-8-18(31)15-30/h2-7,9-10,12,14,18,31H,8,11,13,15H2,1H3,(H,28,29,32)/t18-/m1/s1 11431780
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
384 6MVXV93CYYGD4SV1MMW1M12Q322556 InChI=1S/C28H25FN2O3S/c1-15-12-16(2)26-24(13-15)31-28(35-26)30-23-11-10-19(14-22(23)29)17-6-8-18(9-7-17)25(32)20-4-3-5-21(20)27(33)34/h6-14,20-21H,3-5H2,1-2H3,(H,30,31)(H,33,34)/t20-,21-/m1/s1 11431781
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
385 TG7QXFWN7K8SGV642GPAZ22NL76XLS InChI=1S/C29H32N2O5/c1-19(2)17-25(29(34)35)30-27(32)24-16-15-21(18-26(24)36-20(3)4)28(33)31(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,18-20,25H,17H2,1-4H3,(H,30,32)(H,34,35)/t25-/m0/s1 11431782
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
386 7QYYDL2W1JWQ3AVH2JHZJ9TMM6D284 InChI=1S/C24H29FN4O4S/c1-17(30)18-5-7-23(21(25)15-18)28-11-13-29(14-12-28)24(31)20-16-19(34(32,33)26-2)6-8-22(20)27-9-3-4-10-27/h5-8,15-16,26H,3-4,9-14H2,1-2H3 11431783
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
387 SCWRD1YRQ6A7561HL3GZMU1F73JA4D InChI=1S/C28H32N4O4/c1-19-4-5-21(28(34)30-22-8-9-22)16-26(19)31-27(33)20-6-11-24(12-7-20)36-18-23-10-13-25(17-29-23)35-15-14-32(2)3/h4-7,10-13,16-17,22H,8-9,14-15,18H2,1-3H3,(H,30,34)(H,31,33) 11431784
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
388 GK94DNGZDG81GT5KZ73LKKGNVF4AUN InChI=1S/C27H32N6O3/c1-18-15-32(14-13-31(18)2)21-11-9-20(10-12-21)26(34)28-25-22-16-33(17-23(22)29-30-25)27(35)24(36-3)19-7-5-4-6-8-19/h4-12,18,24H,13-17H2,1-3H3,(H2,28,29,30,34)/t18?,24-/m1/s1 11431785
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
389 TBU94H9NHZ5PKCR193QR4ATNWPGYYU InChI=1S/C28H24O4S2/c1-17(2)13-14-23(33-18-9-5-3-6-10-18)20-15-21(29)26-25(27(20)31)22(30)16-24(28(26)32)34-19-11-7-4-8-12-19/h3-13,15-16,23,30,32H,14H2,1-2H3 11431786
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
390 33NRDYWCXU6PYV96H153CJDD9BM87Y InChI=1S/C28H24O4S2/c1-17(2)13-14-23(33-18-9-5-3-6-10-18)20-15-21(29)25-22(30)16-24(28(32)26(25)27(20)31)34-19-11-7-4-8-12-19/h3-13,15-16,23,30,32H,14H2,1-2H3 11431787
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
391 CQMRY8ZY8FFMTTZRBTJULUYHS8DK35 InChI=1S/C27H36O6S/c1-8-27(9-2,20-10-12-22(18(3)14-20)31-17-24(28)26(4,5)6)25-16-19-15-21(33-34(7,29)30)11-13-23(19)32-25/h10-16,24,28H,8-9,17H2,1-7H3/t24-/m1/s1 11431788
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
392 HXADQHSW2S4QQ6SZ4SRM1NMYDMK6QK InChI=1S/C26H48O8/c1-5-6-7-8-9-10-11-12-13-14-15-22(32-19-29-2)23-16-17-24(34-23)25(33-20-30-3)18-21(27)26(28)31-4/h22-25H,5-20H2,1-4H3/t22-,23-,24-,25-/m1/s1 11431789
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
393 TPDN7DBB8NCAR56ZGXHCS8RJZJQDKP InChI=1S/C30H40N4O2/c1-29-15-13-22-20(10-12-25-30(22,2)16-14-27(35)34(25)4)21(29)11-9-19(29)17-28(36)33(3)18-26-31-23-7-5-6-8-24(23)32-26/h5-8,14,16,19-22,25H,9-13,15,17-18H2,1-4H3,(H,31,32)/t19-,20?,21?,22?,25?,29-,30-/m1/s1 11431790
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
394 2A2KSJK6RXPS1ZURY9JYR9FVA6JXJP InChI=1S/C31H40O3Si/c1-5-15-27(30(32)22-23-33-24-26-16-9-6-10-17-26)25-34-35(31(2,3)4,28-18-11-7-12-19-28)29-20-13-8-14-21-29/h5-14,16-21,27,30,32H,1,15,22-25H2,2-4H3/t27-,30-/m1/s1 11431791
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
395 FVHCPPYJTTTWJSCA9W1CJGJRGSLN7A InChI=1S/C29H48O4Si/c1-18(2)15-14-16-19(3)23-22(33-34(12,13)29(6,7)8)17-20(4)24-25(23)26(30-9)21(5)27(31-10)28(24)32-11/h14-15,19-20,22-23H,1,16-17H2,2-13H3/b15-14+/t19-,20-,22-,23-/m0/s1 11431792
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
396 C2BQFJ2LYJNB2WBG65RTMNJ98P4KY8 InChI=1S/C14H20INO8S/c1-6(17)21-5-9-11(22-7(2)18)12(23-8(3)19)10(15)13(24-9)16-14(25)20-4/h9-13H,5H2,1-4H3,(H,16,25)/t9-,10+,11-,12-,13+/m1/s1 11431793
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
397 YPDTQKNRKGWLXZWBUJYMLX5HNU2P2Y InChI=1S/C23H26Cl2N6O2/c1-4-17-21(30(3)22(32)20(28-17)15-8-7-14(24)11-16(15)25)29-18-12-31(13-19(18)33-5-2)23-26-9-6-10-27-23/h6-11,18-19,29H,4-5,12-13H2,1-3H3/t18-,19+/m1/s1 11431794
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
398 VTG7JMSK1S23D5SQ9FM7DGD51AVSFB InChI=1S/C21H22F3NO7S/c1-20(2)30-11-19(32-20)18(25(27)13-26)12-33(28,29)17-9-7-16(8-10-17)31-15-5-3-14(4-6-15)21(22,23)24/h3-10,13,18-19,27H,11-12H2,1-2H3/t18-,19-/m1/s1 11431795
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
399 84G3QJ617HR8ZG2H2F2VZR2LVW8HSU InChI=1S/C28H27NO7/c1-14(30)34-26-23-20(36-28(3,4)27(26)35-15(2)31)13-19(33-6)22-24(23)29(5)18-12-11-16-9-7-8-10-17(16)21(18)25(22)32/h7-13,26-27H,1-6H3 11431796
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
400 1545PKNKS9TT33RVJN726XHP52NA4H InChI=1S/C24H25F2N3O4S/c1-34(31,32)18-5-6-22(33-15-16-3-2-4-16)19(13-18)24(30)29-9-7-28(8-10-29)23-20(25)11-17(14-27)12-21(23)26/h5-6,11-13,16H,2-4,7-10,15H2,1H3 11431797
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
401 AZGUC6DBJC1UKDDVRA61CFMDUP6RB2 InChI=1S/C30H39N3O3/c1-3-28(34)33-21-25(27(22-33)24-7-5-4-6-8-24)20-31-16-13-30(14-17-31)15-18-32(29(30)35)19-23-9-11-26(36-2)12-10-23/h4-12,25,27H,3,13-22H2,1-2H3/t25-,27+/m0/s1 11431798
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
402 1Q8YYPJG1V7UTPRDPCJYK9WG6HG62F InChI=1S/C25H39N5O3S/c1-3-4-5-6-7-10-19-34(32,33)30-17-15-29(16-18-30)14-13-26-25(31)28-24-20-21(2)27-23-12-9-8-11-22(23)24/h8-9,11-12,20H,3-7,10,13-19H2,1-2H3,(H2,26,27,28,31) 11431799
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
403 VRAHQVR89RQUVLDU1MPGBN7QXDJC47 InChI=1S/C28H27NOS3/c1-21-12-16-26(17-13-21)33(30)29-27(24-15-14-22-8-5-6-9-23(22)20-24)28(31-18-7-19-32-28)25-10-3-2-4-11-25/h2-6,8-17,20,27,29H,7,18-19H2,1H3/t27-,33-/m0/s1 11431800
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
404 GZLVYC1K47H251MGZAWL7PQ9GJZ72U InChI=1S/C30H39NO3Si/c1-7-14-24-19-20-25-26(21-33-29(25)32)31(24)27(22-15-10-8-11-16-22)28(23-17-12-9-13-18-23)34-35(5,6)30(2,3)4/h8-13,15-20,24,27-28H,7,14,21H2,1-6H3/t24?,27-,28+/m1/s1 11431801
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
405 7N7K5URTXXA7RJT9SSFWM9J239TK5V InChI=1S/C29H51NO3Si/c1-7-8-9-10-11-12-13-17-20-26-21-22-27(24-33-34(5,6)29(2,3)4)30(26)28(31)32-23-25-18-15-14-16-19-25/h14-16,18-19,26-27H,7-13,17,20-24H2,1-6H3/t26-,27-/m0/s1 11431802
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
406 M9QRFABV57DRX5BT3R5MFS8NRYSD4H InChI=1S/C25H23Cl3N2O2/c1-29(14-17-5-3-2-4-6-17)25(31)30-15-21(16-30)32-24(18-7-9-19(26)10-8-18)22-12-11-20(27)13-23(22)28/h2-13,21,24H,14-16H2,1H3 11431803
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
407 X6SC9NMRCU9J24Z2XZ3JMRJQAFGAAM InChI=1S/C22H15ClF3N5O3/c1-27-20(33)18-8-13(5-6-28-18)34-12-4-2-3-11(7-12)19(32)31-21-29-16-9-14(22(24,25)26)15(23)10-17(16)30-21/h2-10H,1H3,(H,27,33)(H2,29,30,31,32) 11431804
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
408 3FSK2M12LUFLNTSN9SMBTQMRNSH57D InChI=1S/C26H20ClN3O5/c1-15-5-4-7-19(27)24(15)25(31)29-22(26(32)33)14-16-9-11-20-17(13-16)10-12-21(28-20)18-6-2-3-8-23(18)30(34)35/h2-13,22H,14H2,1H3,(H,29,31)(H,32,33)/t22-/m0/s1 11431805
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
409 DUBB9SDCYRMXZXKLC12JUDQ5KHPRJL InChI=1S/C26H20ClN3O3S/c27-22-13-12-21(34-22)26(33)29-24-19-6-2-1-5-17(19)15-20(24)28-25(32)16-8-10-18(11-9-16)30-14-4-3-7-23(30)31/h1-14,20,24H,15H2,(H,28,32)(H,29,33)/t20-,24+/m1/s1 11431806
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
410 JKGQN6R55P4XAU4WAHGFUY4P3NDN22 InChI=1S/C24H32ClN5O4/c1-17-14-28-22(15-27-17)30-23(31)29-20-13-19(25)9-10-21(20)33-12-6-11-26-24(32)34-16-18-7-4-2-3-5-8-18/h9-10,13-15,18H,2-8,11-12,16H2,1H3,(H,26,32)(H2,28,29,30,31) 11431807
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
411 WN5SDCQFCPPPB99PKY1VY1R4X9S8YJ InChI=1S/C25H32ClN3O3S/c1-19-27-24-16-23(8-9-25(24)33-19)32-18-21(30)17-29-13-11-28(12-14-29)10-2-3-15-31-22-6-4-20(26)5-7-22/h4-9,16,21,30H,2-3,10-15,17-18H2,1H3/t21-/m1/s1 11431808
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
412 WSFLGDWANMFRYYMKGBN29Z4ULJ8QTM InChI=1S/C26H36ClN3O2S/c1-32-25-17-24(28)23(27)16-22(25)26(31)29-18-20-10-13-30(14-11-20)12-6-3-7-15-33-19-21-8-4-2-5-9-21/h2,4-5,8-9,16-17,20H,3,6-7,10-15,18-19,28H2,1H3,(H,29,31) 11431809
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
413 UT4PJDDKFRZ1QR15AWRLP1V2KMN86T InChI=1S/C20H15F5N2O5S/c1-31-15-6-11-10(9-27-33(29,30)20(23,24)25)8-26-18(12(11)7-16(15)32-2)19(28)17-13(21)4-3-5-14(17)22/h3-8,27H,9H2,1-2H3 11431810
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
414 7JGBTS7AKYXCAWSFD59RPR1LQHPDUL InChI=1S/C19H22NO4S2.BrH.H2O/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H;1H2/q+1;;/p-1/t11?,12-,13+,16-,17+;; 11431811
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
415 5LRCJ1HWCZZPL2CJN369RYGZJXXUMG InChI=1S/C25H32O6P2/c26-33(30-20-11-3-1-4-12-20,31-21-13-5-2-6-14-21)19-27-32-28-24-17-9-7-15-22(24)23-16-8-10-18-25(23)29-32/h7-10,15-18,20-21H,1-6,11-14,19H2 11431812
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
416 625W7VJBLDZJDSVVZSP78FB1ZKDPJH InChI=1S/C27H27FN4O4/c1-17-11-21(9-10-23(17)35-15-19-5-3-6-20(28)12-19)32-27-26-22(30-16-31-27)7-4-8-24(26)36-18(2)13-29-25(34)14-33/h3-12,16,18,33H,13-15H2,1-2H3,(H,29,34)(H,30,31,32) 11431813
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
417 GY6R88NGHYWN3HL8FN4YFSUN5SHQH8 InChI=1S/C25H34N2O8/c1-27-7-6-25-12-3-4-13(24(25)35-23-15(29)5-2-11(19(23)25)8-14(12)27)26-18(30)9-16-20(31)22(33)21(32)17(10-28)34-16/h2,5,12-14,16-17,20-22,24,28-29,31-33H,3-4,6-10H2,1H3,(H,26,30)/t12-,13+,14+,16-,17+,20-,21+,22-,24-,25-/m0/s1 11431814
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
418 4WZ4HR4K4D9PZQJRJDCNVA6AQQF77R InChI=1S/C20H14O2.C11H12N2O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22;14-10-7-6-9(13-10)11(15)12-8-4-2-1-3-5-8/h1-12,21-22H;1-5,9H,6-7H2,(H,12,15)(H,13,14)/t;9-/m.0/s1 11431815
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
419 MGZJSQ4B9KFMYXWHNYYWT9KSSPTKSN InChI=1S/C24H21F3N2O2S2/c1-14(2)22-20(33-23(28-22)15-3-5-17(6-4-15)24(25,26)27)13-32-18-7-8-19-16(11-18)9-10-29(19)12-21(30)31/h3-11,14H,12-13H2,1-2H3,(H,30,31) 11431816
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
420 TANG6KM6R3WMDQ7LD72ZR55MAYWJRD InChI=1S/C27H26N2O5S/c1-33-14-13-20(26(31)32)15-24(30)19-5-3-17(4-6-19)18-7-9-21(10-8-18)28-27-29-23-12-11-22(34-2)16-25(23)35-27/h3-12,16,20H,13-15H2,1-2H3,(H,28,29)(H,31,32) 11431817
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
421 AGG33BGBCLN4JG8QDK2VFGYX3SZWK2 InChI=1S/C28H27FN2O3S/c1-18-15-19(2)27(20(3)16-18)31-28-26(14-5-21(4)30-28)35(32,33)25-12-10-24(11-13-25)34-17-22-6-8-23(29)9-7-22/h5-16H,17H2,1-4H3,(H,30,31) 11431818
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
422 RPDUU4NCC7DDAM5SDL9T1L5M9JSRVV InChI=1S/C27H34N6O3/c1-27(2,3)32-26(36)30-20-13-9-12-19(16-20)22(34)14-15-28-24(35)21-17-29-25(33(4)5)31-23(21)18-10-7-6-8-11-18/h6-13,16-17,22,34H,14-15H2,1-5H3,(H,28,35)(H2,30,32,36) 11431819
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
423 KZLCPVX7A4AZFLWHGAALQZJF2TTBGJ InChI=1S/C34H26N4/c1-4-10-25(11-5-1)22-37-24-35-31-20-29(17-19-32(31)37)34-36-30-18-16-28(27-14-8-3-9-15-27)21-33(30)38(34)23-26-12-6-2-7-13-26/h1-21,24H,22-23H2 11431820
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
424 B66RS1HZC1LW2RVRUNL95VNDJNH3LW InChI=1S/C24H34N2O7Si/c1-24(2,3)34(8,9)33-18-12-15(10-11-17(18)29-4)21(25-27)22(26-28)16-13-19(30-5)23(32-7)20(14-16)31-6/h10-14,25,27H,1-9H3/b22-21- 11431821
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
425 6RVT42JQYL25QBU8BA1RCPQMVURMVD InChI=1S/C32H42O4/c1-3-5-7-18-27(36-32-23-12-13-24-34-32)19-10-11-21-30(33)28-20-14-22-31(29(28)15-4-2)35-25-26-16-8-6-9-17-26/h4,6,8-9,14,16-17,20,22,27,30,32-33H,2-3,5,7,10,12-13,15,18-19,23-25H2,1H3/t27-,30-,32?/m0/s1 11431822
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
426 MKPPV4ZBR5CW4NFAB65TC9G1AA71MZ InChI=1S/C20H19Cl3NO5P/c21-20(22,23)19-24-16-13-30(25,28-15-9-5-2-6-10-15)29-17(18(16)27-19)12-26-11-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/t16-,17+,18-,30+/m0/s1 11431823
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
427 58LSSQP4CQM5YPMZ8JHLRVQT96J3VL InChI=1S/C30H50O5/c1-17(2)10-9-12-29(7,35)18-14-23(34)30(8)24(18)19(31)15-21-27(5)13-11-22(33)26(3,4)25(27)20(32)16-28(21,30)6/h10,18,20-25,32-35H,9,11-16H2,1-8H3/t18-,20-,21+,22-,23-,24-,25-,27+,28+,29-,30+/m0/s1 11431824
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
428 J3BXTNZH6MP6YR6WYL7JDJK2SQ7YC8 InChI=1S/C31H42O3Si/c1-31(2,3)35(26-17-11-8-12-18-26,27-19-13-9-14-20-27)33-23-15-7-5-4-6-10-16-25-21-22-29-28(25)24-30(32)34-29/h8-9,11-14,17-22,25,28-29H,4-7,10,15-16,23-24H2,1-3H3/t25-,28-,29+/m0/s1 11431825
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
429 LUGTQ24YAHRDLPQ537PTYDVH6GR497 InChI=1S/C24H22Cl3N3O2/c25-17-3-1-16(2-4-17)20-14-28-23(24(32)30-10-7-15(8-11-30)9-12-31)29-22(20)19-6-5-18(26)13-21(19)27/h1-6,13-15,31H,7-12H2 11431826
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
430 5LAJWNTA7QJ1UKXHMA785D22VKCQVT InChI=1S/C24H50O6Si2/c1-21(2,3)28-19(25)16-24(27)15-17(29-31(10,11)22(4,5)6)14-18(20(24)26)30-32(12,13)23(7,8)9/h17-18,20,26-27H,14-16H2,1-13H3/t17-,18-,20-,24?/m0/s1 11431827
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
431 TJYNS7AN327X3QJLT1GCJNC2WPV2PH InChI=1S/C26H23ClN4O2S/c1-33-19-7-8-22-20(12-19)25(21(27)14-29-22)17-4-2-16(3-5-17)10-11-28-13-18-6-9-23-26(30-18)31-24(32)15-34-23/h2-9,12,14,28H,10-11,13,15H2,1H3,(H,30,31,32) 11431828
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
432 XSR55R4F15D6Z5DX6MTGUF1CRNSJZU InChI=1S/C16H19Cl4N3O6/c1-3-27-14(25)11(17)22-12(24)10-8(2)29-13(21-10)9-5-4-6-23(9)15(26)28-7-16(18,19)20/h9,11H,3-7H2,1-2H3,(H,22,24)/t9-,11?/m0/s1 11431829
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
433 S41NPP5HLU1MMRC1GCG7LH4NY1FWDT InChI=1S/C22H25BF2N3O5P/c1-15-13-16(2)27-21(15)14-19-6-5-18(28(19)23(27,24)25)7-10-22(29)26-12-11-17-3-8-20(9-4-17)33-34(30,31)32/h3-6,8-9,13-14H,7,10-12H2,1-2H3,(H,26,29)(H2,30,31,32) 11431830
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
434 T8Z4VGJ9QV471PDAU87WR23KXXSG9Y InChI=1S/C16H20F6N5O4P/c1-2-10-11-12(26-13(23)25-10)27(8-24-11)5-14(3-4-14)29-9-32(28,30-6-15(17,18)19)31-7-16(20,21)22/h8H,2-7,9H2,1H3,(H2,23,25,26) 11431831
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
435 CXG59PD7G1FCRH4JPG2FLAV6YY3NA7 InChI=1S/C30H21NO6/c1-17(32)19-12-14-20(15-13-19)31-28(35)24-23(16-11-18-7-3-2-4-8-18)37-30(25(24)29(31)36)26(33)21-9-5-6-10-22(21)27(30)34/h2-16,23-25H,1H3/b16-11+/t23-,24+,25-/m1/s1 11431832
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
436 76L229G2H374C3GU5V9B66XY2RQHYU InChI=1S/C23H27N3O2.C2HF3O2/c1-27-17-5-3-16(4-6-17)14-26-12-10-23(15-26)22-19(9-11-24-23)20-13-18(28-2)7-8-21(20)25-22;3-2(4,5)1(6)7/h3-8,13,24-25H,9-12,14-15H2,1-2H3;(H,6,7) 11431833
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
437 76L229G2H374C3GU5V9FGQ75M3FBYZ InChI=1S/C23H27N3O2/c1-27-17-5-3-16(4-6-17)14-26-12-10-23(15-26)22-19(9-11-24-23)20-13-18(28-2)7-8-21(20)25-22/h3-8,13,24-25H,9-12,14-15H2,1-2H3 11431834
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
438 HBXZFBJA2PNAKSR1CX9VZCFK8M92PH InChI=1S/C20H29NO11S/c1-8-12(23)14(25)16(27)18(29-8)30-10-4-2-9(3-5-10)6-21-20(33)32-19-17(28)15(26)13(24)11(7-22)31-19/h2-5,8,11-19,22-28H,6-7H2,1H3,(H,21,33)/t8-,11-,12-,13-,14+,15+,16-,17-,18+,19-/m1/s1 11431835
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
439 U6WX52TQ88NXH5CSG1UYDPMCQDBKRN InChI=1S/C28H33N3O5/c1-18(2)14-25(26(32)33)31-13-12-28(29,27(31)34)20-8-10-22(11-9-20)36-16-19-15-21(17-35-3)30-24-7-5-4-6-23(19)24/h4-11,15,18,25H,12-14,16-17,29H2,1-3H3,(H,32,33) 11431836
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
440 3Z4R7D8VWBYDA41CBTXCDV44U5Y9LQ InChI=1S/C28H33N3O5/c1-18(30-16-26(34)23-9-10-25(33)24(14-23)17-32)11-20-3-2-4-21(12-20)13-27(35)31-15-19-5-7-22(8-6-19)28(29)36/h2-10,12,14,18,26,30,32-34H,11,13,15-17H2,1H3,(H2,29,36)(H,31,35)/t18-,26+/m1/s1 11431837
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
441 S4VK7PY4NQMM7WF8KFDGY4VFC22HAM InChI=1S/C27H33N5O4/c1-18(24(33)19-7-3-2-4-8-19)20-10-11-22-21(17-20)29-26(30-25(34)23-9-5-16-36-23)32(22)14-6-13-31-15-12-28-27(31)35/h5,9-11,16-19H,2-4,6-8,12-15H2,1H3,(H,28,35)(H,29,30,34) 11431838
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
442 QNA6177C61SLG4S8YZYCNGNC7TG4NL InChI=1S/C27H29N3O4S/c1-18-26(27(31)29-9-3-11-30-12-14-33-15-13-30)22-7-5-20(17-25(22)35-18)34-24-8-10-28-23-16-19(32-2)4-6-21(23)24/h4-8,10,16-17H,3,9,11-15H2,1-2H3,(H,29,31) 11431839
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
443 SGHNLP317SYYTB6K3SKB5H46JJR6MD InChI=1S/C26H29N5O3S/c1-18-23(19-6-9-22(10-7-19)35(32,33)31-14-4-3-5-15-31)17-28-26-25(18)29-24(30-26)11-8-20-16-21(34-2)12-13-27-20/h6-7,9-10,12-13,16-17H,3-5,8,11,14-15H2,1-2H3,(H,28,29,30) 11431840
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
444 MRM7HN5XPQ2ZNLMFWUWPDJ7HDMT3RQ InChI=1S/C20H23ClF5N7/c1-11(20(24,25)26)29-18-16(17(21)30-19-27-10-28-33(18)19)15-13(22)8-12(9-14(15)23)32(4)7-5-6-31(2)3/h8-11,29H,5-7H2,1-4H3/t11-/m1/s1 11431841
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
445 CUD2FXMR81JU2TBB6MAVH5FSVJ6N5W InChI=1S/C26H26ClN5O3/c27-19-3-1-2-18(14-19)23(33)16-29-21-8-9-28-26(34)24(21)25-30-15-22(31-25)17-4-6-20(7-5-17)32-10-12-35-13-11-32/h1-9,14-15,23,29-31,33H,10-13,16H2/b25-24- 11431842
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
446 GKRPJPC4SXV2SFUJNJDZS29V8GVLXV InChI=1S/C26H26ClN5O3/c1-17(32(3)18(2)33)14-34-24-9-6-8-22-25(24)26(30-16-29-22)31-19-10-11-23(21(27)13-19)35-15-20-7-4-5-12-28-20/h4-13,16-17H,14-15H2,1-3H3,(H,29,30,31) 11431843
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
447 FYTG2P1CDT6RVK463RD4JP5KFFH3W2 InChI=1S/C25H34ClN3O3S/c1-3-21(4-2)28-14-11-22(12-15-28)29-13-5-6-24(25(29)30)27-33(31,32)23-10-8-18-16-20(26)9-7-19(18)17-23/h7-10,16-17,21-22,24,27H,3-6,11-15H2,1-2H3/t24-/m0/s1 11431844
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
448 8QH97YKZ1LN8PVVWVQ8KPR41D6NCGL InChI=1S/C23H20BrF2NO4/c1-2-30-21(28)11-15-4-3-5-16(10-15)13-27-9-8-20(22(24)23(27)29)31-14-17-6-7-18(25)12-19(17)26/h3-10,12H,2,11,13-14H2,1H3 11431845
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
449 ZBD1H61XW5UCJ72B65UAQLS9FTS7TM InChI=1S/C20H17IN2O3S/c21-14-11-27-19-15(22)18(24)23(19)16(14)20(25)26-17(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,17,19H,11,22H2/t15-,19-/m1/s1 11431846
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
450 X5KNVBTFYQTKT57VXQG56WAP14N5NK InChI=1S/C26H19Cl2N3O3/c27-16-6-8-21-19(13-16)25(15-4-2-1-3-5-15)30-26(29-21)31-14-20(23(32)10-11-24(33)34)18-12-17(28)7-9-22(18)31/h1-9,12-14,23,32H,10-11H2,(H,33,34) 11431847
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
451 ZHKCML4DH117D6RYWQ9GYN8TWPBBL1 InChI=1S/C24H28O11/c1-12(26)33-23-22(31)21(30)19(11-25)35-24(23)34-18-10-15(32-2)9-17(29)20(18)16(28)8-5-13-3-6-14(27)7-4-13/h3-4,6-7,9-10,19,21-25,27,29-31H,5,8,11H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1 11431848
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
452 188JTXH5BVPM5AXWJJWQNKTSWWFTHN InChI=1S/C26H24N2O8/c1-31-26-22(35-24(30)18-12-6-8-14-28-18)21(34-23(29)17-11-5-7-13-27-17)20-19(33-26)15-32-25(36-20)16-9-3-2-4-10-16/h2-14,19-22,25-26H,15H2,1H3/t19-,20-,21+,22-,25-,26+/m1/s1 11431849
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
453 3M9FXU8QFQ6TD15WWRZ83SCCVZYRD4 InChI=1S/C23H17FN6O4S/c1-13-4-9-18(26-12-13)35(32,33)30-22-16-3-2-10-25-19(16)21(31)20(27-22)23-29-28-17(34-23)11-14-5-7-15(24)8-6-14/h2-10,12,29H,11H2,1H3,(H,27,30)/b23-20- 11431850
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
454 821WGZP25Q1QS6YKDZGUUT97JUV5HW InChI=1S/C27H26F2N4O3/c1-35-27(34)17-10-8-16(9-11-17)26-32-23(24-25(30)31-12-13-33(24)26)18-4-2-5-19(14-18)36-15-20-21(28)6-3-7-22(20)29/h2-7,12-14,16-17H,8-11,15H2,1H3,(H2,30,31) 11431851
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
455 9L7LW32KJ3XBPF635RRWK9DBCVKLU9 InChI=1S/C27H29FN4O4/c1-36-23-9-8-22(33)24(25(23)28)26(34)17-4-6-20(7-5-17)31-15-19-3-2-12-30-16-21(19)32-27(35)18-10-13-29-14-11-18/h4-11,13-14,19,21,30-31,33H,2-3,12,15-16H2,1H3,(H,32,35)/t19-,21+/m0/s1 11431852
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
456 5XN69GJZZLTPLCKG7ZKYLQMR4JJXXP InChI=1S/C27H32N4O5/c1-18-15-19(5-10-24(18)36-27(2,3)26(33)34)17-28-25(32)23-16-22(29-30(23)4)20-6-8-21(9-7-20)31-11-13-35-14-12-31/h5-10,15-16H,11-14,17H2,1-4H3,(H,28,32)(H,33,34) 11431853
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
457 SNH95ZVGZJJLXJ8BP1HVXCZ3YH4SNK InChI=1S/C32H24N6/c1-3-10-31-29(8-1)33-35-37(31)21-23-12-16-25(17-13-23)27-6-5-7-28(20-27)26-18-14-24(15-19-26)22-38-32-11-4-2-9-30(32)34-36-38/h1-20H,21-22H2 11431854
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
458 5D9S8ADBRA3AVY3QZQZ5VK5AW99AYB InChI=1S/C27H28N2O5S/c1-29-24(26(31)19-11-15-21(16-12-19)34-17-32-2)23(25(30)18-9-13-20(33-3)14-10-18)28-27(29)35-22-7-5-4-6-8-22/h4-16,25-26,30-31H,17H2,1-3H3 11431855
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
459 MLCDQW411Z1L8SX98N1GD6CQ6CV8LV InChI=1S/C32H33N2OP/c1-35-30-19-10-20-31(36(27-14-4-2-5-15-27)28-16-6-3-7-17-28)32(30)33-22-11-13-26(24-33)34-23-21-25-12-8-9-18-29(25)34/h2-10,12,14-20,26H,11,13,21-24H2,1H3/t26-/m1/s1 11431856
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
460 18WYU9UC8H9PJ9P8QX5PGP6CDGFBAB InChI=1S/C28H36N4O4/c33-20-10-8-19(9-11-20)27-26-25-21(6-3-7-23(25)36-27)22-18-24(34)31-15-5-17-32(28(26)35)16-2-1-12-29-13-4-14-30-22/h3,6-11,22,26-27,29-30,33H,1-2,4-5,12-18H2,(H,31,34)/t22-,26+,27-/m0/s1 11431857
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
461 955D6GP3XWWDWHMBAH75YS5HSKDLP3 InChI=1S/C28H44O7/c1-7-22(30)20(5)27-23(34-27)15-17(2)9-8-10-18(3)26-19(4)11-12-24(31)28(6,33)14-13-21(29)16-25(32)35-26/h8-14,17,19-24,26-27,29-31,33H,7,15-16H2,1-6H3/b9-8+,12-11+,14-13+,18-10+ 11431858
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
462 1XSR1C66Y29HJW8XVTNC94TQCQFN5R InChI=1S/C27H44O6Si/c1-15-11-14-19(33-34(9,10)25(3,4)5)27(8)20(15)23(32-16(2)28)21-18(29)13-12-17(26(21,6)7)22(30)24(27)31/h17,19-23,30H,1,11-14H2,2-10H3/t17?,19-,20-,21-,22+,23-,27+/m0/s1 11431859
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
463 W9LC4WR5D394TB1L3DU2AQLY88VYNX InChI=1S/C30H52O5/c1-17(2)20(31)9-14-29(7,35)22-10-13-28(6)19-15-21(32)25-26(3,4)23(33)11-12-27(25,5)18(19)16-24(34)30(22,28)8/h18-25,31-35H,1,9-16H2,2-8H3/t18?,19?,20-,21-,22?,23?,24?,25?,27?,28-,29?,30?/m0/s1 11431860
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
464 KGX1BT2R1UZ8VLRJ7MVLC95RPN1PAT InChI=1S/C22H16ClF3N4O4/c1-27-21(33)18-11-15(8-9-28-18)34-14-5-2-12(3-6-14)19(31)29-30-20(32)16-7-4-13(10-17(16)23)22(24,25)26/h2-11H,1H3,(H,27,33)(H,29,31)(H,30,32) 11431861
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
465 CLRZYZDM74P8U855GHJF5HKZATXCHG InChI=1S/C24H17ClF4N2O3/c25-18-11-14(3-5-19(18)26)16-4-2-15(10-17(16)24(27,28)29)23-31-20-6-1-13(9-21(20)34-23)12-30-8-7-22(32)33/h1-6,9-11,30H,7-8,12H2,(H,32,33) 11431862
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
466 MV8J59CJUHDCJ2H2GK95CKFRHR14MZ InChI=1S/C23H13ClN4O5S/c24-14-7-5-13(6-8-14)11-17-21(29)27-22(30)20(34-23(27)26-25-17)12-15-9-10-19(33-15)16-3-1-2-4-18(16)28(31)32/h1-10,12H,11H2/b20-12- 11431863
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
467 CSYTCMHF5LKR8HCT41QAR4YFGGZ6BU InChI=1S/C25H25ClN6O3/c1-16(13-29-25(33)27-2)35-22-8-5-7-20-23(22)24(31-15-30-20)32-17-9-10-21(19(26)12-17)34-14-18-6-3-4-11-28-18/h3-12,15-16H,13-14H2,1-2H3,(H2,27,29,33)(H,30,31,32) 11431864
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
468 1HRC7YJ11B7N9FT2QTRV3NZ73VVAS3 InChI=1S/C26H33ClO7/c1-17-5-4-6-20(27)9-12-22-13-24(34-26(29)14-23(17)32-18(2)28)25(33-22)16-31-15-19-7-10-21(30-3)11-8-19/h5-8,10-11,22-25H,4,9,12-16H2,1-3H3/b17-5-,20-6-/t22-,23-,24-,25-/m0/s1 11431865
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
469 FFHS3SUWH1PZYKXXYYDVSZXPMLNA3F InChI=1S/C24H29ClN2O3S2/c25-22-7-8-23(31-22)32(28,29)26-24-19-5-6-20(24)16-21-14-17(3-4-18(21)15-19)2-1-9-27-10-12-30-13-11-27/h1-4,7-8,14,19-20,24,26H,5-6,9-13,15-16H2/b2-1+ 11431866
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
470 1GH2TU1AKSNAYZPDUX6VVD8CURD5K3 InChI=1S/C22H13Cl4N3O2/c1-31-22(30)21-20(12-7-28-19-5-17(26)15(24)3-10(12)19)13(8-29-21)11-6-27-18-4-16(25)14(23)2-9(11)18/h2-8,27-29H,1H3 11431867
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
471 Q4SLPCR8LQCY7WV7MZNYTWL4VYHQ26 InChI=1S/C25H23N3O8/c1-13-11-24(2)19(12-36-23(29)15-8-17(27(32)33)10-18(9-15)28(34)35)21-20(13)25(21,3)22(24)14-4-6-16(7-5-14)26(30)31/h4-11,19-22H,12H2,1-3H3/t19-,20+,21-,22+,24-,25+/m0/s1 11431869
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
472 CWVYQRLJM118Y8QJZGAQPZXW5D2W98 InChI=1S/C27H27NO8/c1-33-24(29)18-10-16-17-11-19(25(30)34-2)21(27(32)36-4)13-23(17)28(14-15-8-6-5-7-9-15)22(16)12-20(18)26(31)35-3/h5-9H,10-14H2,1-4H3 11431870
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
473 Z4GYMXY2AW6SC59KVMDR521VDZG4LU InChI=1S/C30H23NO6/c1-31-22-15-9-8-14-21(22)30(29(31)34)25(28(33)36-3)24(27(32)35-2)26(37-30)23-19-12-6-4-10-17(19)16-18-11-5-7-13-20(18)23/h4-16,26H,1-3H3/t26-,30+/m0/s1 11431871
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
474 SJTWWCTYUUTB6LFRDNKRC33S9F15NU InChI=1S/C26H27N3O7/c1-27-24(32)22(18-13-19(30)23(35-2)20(31)14-18)28-25(33)21(17-11-7-4-8-12-17)29-26(34)36-15-16-9-5-3-6-10-16/h3-14,21-22,30-31H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)/t21-,22+/m0/s1 11431872
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
475 YAGY95LG8KMUD3UBVT61Y5UF8CDJ1L InChI=1S/C29H37N2.BrH/c1-3-4-5-12-19-31(2)27-17-18-28(31)21-24(20-27)22-29(23-30,25-13-8-6-9-14-25)26-15-10-7-11-16-26;/h3,6-11,13-16,24,27-28H,1,4-5,12,17-22H2,2H3;1H/q+1;/p-1 11431873
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
476 YAGY95LG8KMUD3UBVT6KZH5A2M2LW5 InChI=1S/C29H37N2/c1-3-4-5-12-19-31(2)27-17-18-28(31)21-24(20-27)22-29(23-30,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h3,6-11,13-16,24,27-28H,1,4-5,12,17-22H2,2H3/q+1 11431874
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
477 QNJKFWAV1X7MDLN8QRGHJJHSTU4KJ3 InChI=1S/C21H27N5O7S/c1-11(27)30-9-14-16(31-12(2)28)17(32-13(3)29)20(33-14)26-18-15(19(34)23-10-22-18)24-21(26)25-7-5-4-6-8-25/h10,14,16-17,20H,4-9H2,1-3H3,(H,22,23,34)/t14-,16-,17-,20-/m1/s1 11431875
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
478 5LDXB91SHFRJL8Z22WKRAV4QSJ1LDM InChI=1S/C27H31N3O6/c1-18(13-16-30-24(31)21-12-8-15-29(21)27(30)34)9-7-14-28-22(26(33)36-3)17-20(25(32)35-2)23(28)19-10-5-4-6-11-19/h4-6,10-11,13,20-23H,8,12,14-17H2,1-3H3/b18-13+/t20-,21-,22-,23-/m0/s1 11431876
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
479 DHQRP94YD3H6RBVRR9ZNPZ1MYT7ZKN InChI=1S/C29H27N5O3/c1-36-23-10-7-21(8-11-23)29(35)33-28-25(18-30)27(31-19-20-5-3-2-4-6-20)24-17-22(9-12-26(24)32-28)34-13-15-37-16-14-34/h2-12,17H,13-16,19H2,1H3,(H2,31,32,33,35) 11431877
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
480 791LGCVTCZ64G2RFJFJW25AZWKWCD1 InChI=1S/C26H27N3O5S/c1-17(2)25(26(30)31)28-35(32,33)21-14-10-19(11-15-21)18-8-12-20(13-9-18)34-16-24-27-22-6-4-5-7-23(22)29(24)3/h4-15,17,25,28H,16H2,1-3H3,(H,30,31)/t25-/m1/s1 11431878
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
481 6M5ZJAPUXAMH2L4N6M4JSJ6838M5TQ InChI=1S/C28H35N3O5/c1-5-36-25-15-20-21-14-19(32)9-10-23(21)30-28(22(20)16-24(25)35-4)17-7-6-8-18(13-17)29-26(33)11-12-27(34)31(2)3/h6-8,13,15-16,19,21,23,32H,5,9-12,14H2,1-4H3,(H,29,33) 11431879
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
482 KVW1DVG98TSBY5XYY2SR7HFJYG1AUF InChI=1S/C31H31N3O3/c1-23(2)17-18-31(27-15-9-10-16-28(27)33-29(31)35)19-26(20-32)34(21-24-11-5-3-6-12-24)30(36)37-22-25-13-7-4-8-14-25/h3-17,26H,18-19,21-22H2,1-2H3,(H,33,35)/t26?,31-/m0/s1 11431880
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
483 RAMAB3SQV19NAH2R7B2U61WWVSSB2A InChI=1S/C32H35N3O2/c1-25(36)34-20-8-13-28-15-16-30(23-31(28)34)35(32(37)17-14-26-9-4-2-5-10-26)29-18-21-33(22-19-29)24-27-11-6-3-7-12-27/h2-7,9-12,14-17,23,29H,8,13,18-22,24H2,1H3/b17-14+ 11431881
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
484 PN22KPV3XKJGCG5T761YPX2X1DDATL InChI=1S/C28H35N3O3S/c32-28-26(24-13-10-14-25(21-24)35(33,34)30-18-8-9-19-30)15-4-5-20-31(28)27(22-29-16-6-7-17-29)23-11-2-1-3-12-23/h1-5,10-14,21,26-27H,6-9,15-20,22H2/t26?,27-/m1/s1 11431882
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
485 WHCK9NU64HJT1QM1HRCFCWTP3RU832 InChI=1S/C27H35N3O4Si/c1-18-17-30(26(32)29-25(18)31)23-16-22(24(33-23)19(2)28)34-35(27(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,17,19,22-24H,16,28H2,1-5H3,(H,29,31,32)/t19-,22-,23+,24+/m0/s1 11431883
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
486 VQC49YMH3WW4DKWJV3US3QAB4RFUD4 InChI=1S/C21H12Cl3FN4O3/c22-14-4-1-5-17(25)13(14)10-28-9-12(11-3-2-6-29(32)21(11)28)19(30)20(31)27-18-15(23)7-26-8-16(18)24/h1-9H,10H2,(H,26,27,31) 11431884
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
487 GX8P77N7GMB84LBXD8GFP4X1QSMYP3 InChI=1S/C23H19Cl3N2O4/c24-23(25,26)14-32-22(30)28-11-10-17-16-8-4-5-9-18(16)27-21(17)19(28)12-20(29)31-13-15-6-2-1-3-7-15/h1-11,19,27H,12-14H2/t19-/m0/s1 11431885
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
488 K3T2TAVFUVPRHVS7VF88KP883KNAQW InChI=1S/C22H19Cl3N4O3/c1-29(2)21-16(11-19(30)31)20(25)27-18(28-21)9-12-3-6-14(7-4-12)26-22(32)15-10-13(23)5-8-17(15)24/h3-8,10H,9,11H2,1-2H3,(H,26,32)(H,30,31) 11431886
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
489 Z3NX8THXPWRT29LFNPVK6T8QWJY3GQ InChI=1S/C25H24ClN5O4/c1-16(35-25(32)27-2)13-33-22-8-5-7-20-23(22)24(30-15-29-20)31-17-9-10-21(19(26)12-17)34-14-18-6-3-4-11-28-18/h3-12,15-16H,13-14H2,1-2H3,(H,27,32)(H,29,30,31) 11431887
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
490 KMV3K9C7U8L8W3AJ859G5UMQB1A2DP InChI=1S/2C5H13NO.4CH3.2In/c2*1-6(2)4-3-5-7;;;;;;/h2*7H,3-5H2,1-2H3;4*1H3;; 11431888
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
491 JWGA1T13HP7NZBHUNPQ2X42YVQZ9P4 InChI=1S/C26H14N8.Fe/c1-2-8-16-15(7-1)23-29-19-11-5-13-21(27-19)31-25-17-9-3-4-10-18(17)26(34-25)32-22-14-6-12-20(28-22)30-24(16)33-23;/h1-14H;/q-2;+2 11431889
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
492 JWGA1T13HP7NZBHUNPQAJBWC9YRXLJ InChI=1S/C26H16N8/c1-2-8-16-15(7-1)23-29-19-11-5-13-21(27-19)31-25-17-9-3-4-10-18(17)26(34-25)32-22-14-6-12-20(28-22)30-24(16)33-23/h1-14H,(H2,27,28,29,30,31,32,33,34) 11431890
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
493 N97YTFHNY3L7F7NH8HZMTN9PRW561G InChI=1S/C21H21Cl2N5O5/c22-13-1-3-14(4-2-13)24-20(31)27-10-16(29)11-28(27)21(32)25-15-5-6-18(17(23)9-15)26-7-8-33-12-19(26)30/h1-6,9,16,29H,7-8,10-12H2,(H,24,31)(H,25,32) 11431891
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
494 CT6JFW2GNV13NMP9LPG8Q9K646A281 InChI=1S/C20H24Cl2F3N5O2/c1-12-18(22)19(20(23,24)25)27-30(12)11-17(31)29-6-4-28(5-7-29)15-9-16(32-3)14(21)8-13(15)10-26-2/h8-9,26H,4-7,10-11H2,1-3H3 11431892
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
495 M56D76YLF72XJ92BLNGQYZDS5RXXBL InChI=1S/C25H23IN2O/c1-2-16-28(25(29)23-14-8-9-15-24(23)26)19-22-13-7-6-12-21(22)18-27-17-20-10-4-3-5-11-20/h3-16,27H,1,17-19H2 11431893
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
496 FH1LHGMDNZ7XA8TUWX4G8UPMRX5YLJ InChI=1S/C23H26O12/c1-9-14(26)6-12-13(20(29)30)8-32-22(16(9)12)35-23-19(18(28)17(27)15(7-24)33-23)34-21(31)10-2-4-11(25)5-3-10/h2-5,8,12,14-19,22-28H,1,6-7H2,(H,29,30)/t12-,14+,15-,16-,17-,18+,19-,22+,23+/m1/s1 11431894
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
497 835ZB57HX42SMYSQP4CCW6ZWGMDMBK InChI=1S/C28H29Cl2N3O/c29-25-8-5-9-26(27(25)30)33-16-14-32(15-17-33)13-4-3-12-31-28(34)22-11-10-21-18-20-6-1-2-7-23(20)24(21)19-22/h1-2,5-11,19H,3-4,12-18H2,(H,31,34) 11431895
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
498 G6XBQCNTTU87KS94RGQF5KUGZT48RF InChI=1S/C22H24F2N4O5S/c1-13(2)32-22(29)27-8-5-14(6-9-27)33-20-4-7-25-21-16(12-26-28(20)21)15-10-18(24)19(11-17(15)23)34(3,30)31/h4,7,10-14H,5-6,8-9H2,1-3H3 11431896
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
499 V4FLJ5GYLLP6UHLPHFALLMKJ9BB572 InChI=1S/C26H27FN4O5/c1-28-24(34)12-17(33)11-16(32)7-8-29-25(35)15-6-5-14-9-23(30-22(14)10-15)19-13-18-20(27)3-2-4-21(18)31-26(19)36/h2-6,9-10,13,16-17,30,32-33H,7-8,11-12H2,1H3,(H,28,34)(H,29,35)(H,31,36) 11431897
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
500 S1RB5DM2N1R7AHM359Z1DQ9847TULA InChI=1S/C28H30O8/c1-27-11-9-18-26(32)36-21(17-10-12-34-15-17)14-28(18,2)23(27)22(29)20(13-19(27)25(31)33-3)35-24(30)16-7-5-4-6-8-16/h4-8,10,12,15,18-21,23H,9,11,13-14H2,1-3H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1 11431898
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
501 QA5UF1YLXHP2KNF7J6PGUB6GYPJQFP InChI=1S/C27H26N8O2/c1-2-3-14-33-23-24(31-26(33)32-13-7-8-21(29)18-32)35(22-9-5-4-6-10-22)27(37)34(25(23)36)17-19-11-12-30-16-20(19)15-28/h4-6,9-12,16,21H,7-8,13-14,17-18,29H2,1H3/t21-/m1/s1 11431899
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
502 CPTAZ85X6JJSS5662GXSNJPL3ZNXCN InChI=1S/C31H34N4O2/c1-4-5-6-14-23(36)34-17-15-30-20-11-7-8-12-21(20)32-27-31(30)16-18-35(28(30)34)25(26-29(2,3)37-26)19-10-9-13-22(33-27)24(19)31/h4-14,25-28,32-33H,15-18H2,1-3H3/b5-4+,14-6+/t25-,26+,27+,28+,30-,31-/m1/s1 11431900
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
503 SXVN2U559KBHCX61VFJFXZFHNYNDH5 InChI=1S/C26H51BO4Si2/c1-19-20(18-27-30-25(8,9)26(10,11)31-27)16-21(28-32(12,13)23(2,3)4)17-22(19)29-33(14,15)24(5,6)7/h18,21-22H,1,16-17H2,2-15H3/b20-18-/t21-,22+/m1/s1 11431901
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
504 WSPPCLFZ31XKKUAS26CLPH2Y7AUX4C InChI=1S/C24H50O8Si/c1-12-13-14-19(30-16-27-8)21(32-33(10,11)24(5,6)7)20(31-17-28-9)18(25)15-29-22(26)23(2,3)4/h18-21,25H,12-17H2,1-11H3/t18-,19-,20+,21+/m0/s1 11431902
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
505 GFDFFNY1QFMJHDS7SSW9CHZ8XS73RK InChI=1S/C27H27ClN2O5/c1-16-17(2)24(34-15-20-14-30(3)23-6-4-5-7-25(23)35-20)11-9-21(16)27(33)29-19-8-10-22(28)18(12-19)13-26(31)32/h4-12,20H,13-15H2,1-3H3,(H,29,33)(H,31,32)/t20-/m0/s1 11431903
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
506 UP1DFTDNV9719MBWX3J9FYWC1M5P5Z InChI=1S/C26H35ClO7/c1-6-10-11-12-14-20(28)15-21-24(26(29)34-19(5)13-7-2)22(32-17-30-8-3)16-23(25(21)27)33-18-31-9-4/h6-7,12,14,16,19H,1-2,8-11,13,15,17-18H2,3-5H3/b14-12+/t19-/m1/s1 11431904
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
507 FFNLYC776F7GF5T7PGMV244MPDDL2C InChI=1S/C24H31BrO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19?,21-,22-,23-,24?/m0/s1 11431905
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
508 JBF3N8D4CL9F54RPYHG1HKAG9R3LC3 InChI=1S/C24H29N7O5/c1-24(2,3)36-23(35)28-16-9-17(30(10-16)12-18(32)33)11-31-14-27-19-20(25-13-26-21(19)31)29-22(34)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3,(H,28,35)(H,32,33)(H,25,26,29,34)/t16-,17+/m0/s1 11431906
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
509 2Q1APJA2CGNUKVM1Q5SRYKCZ7L8TQV InChI=1S/C25H25N3O6S/c26-25(27)16-4-3-5-18(12-16)34-21-14-32-23-20(13-31-24(21)23)33-17-10-8-15(9-11-17)19-6-1-2-7-22(19)35(28,29)30/h1-12,20-21,23-24H,13-14H2,(H3,26,27)(H2,28,29,30)/t20-,21+,23-,24-/m1/s1 11431907
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
510 ZMJALPV9BAMBCMU8Z4VGTRLG9QACQA InChI=1S/C25H26F5N3S/c26-16-2-7-21(8-3-16)34-11-1-10-32-18-5-6-19(32)14-20(13-18)33-23-9-4-17(27)12-22(23)31-24(33)15-25(28,29)30/h2-4,7-9,12,18-20H,1,5-6,10-11,13-15H2 11431908
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
511 DPLN6K7MVB9LPTX6DRMPW4HD5Q8WBX InChI=1S/C28H33NO7/c1-4-11-24-26(35-20(2)31)28(34-17-23-14-9-6-10-15-23)27(36-21(3)32)25(29(24)19-30)18-33-16-22-12-7-5-8-13-22/h4-10,12-15,19,24-28H,1,11,16-18H2,2-3H3/t24-,25-,26+,27-,28-/m1/s1 11431909
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
512 8NNK7RPZS5VPA9VWADZWYL4QD6H9KZ InChI=1S/C31H29NO5/c1-22-7-5-6-10-26(22)21-37-28-17-13-25(14-18-28)30(33)32-29(31(34)35)19-23-11-15-27(16-12-23)36-20-24-8-3-2-4-9-24/h2-18,29H,19-21H2,1H3,(H,32,33)(H,34,35) 11431910
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
513 8UJCC99D513T1T23DUV8M3G8M3U692 InChI=1S/C29H37NO6/c1-6-34-28(32)29(4,5)36-27-21(2)19-23(20-22(27)3)7-12-26(31)24-8-10-25(11-9-24)35-18-15-30-13-16-33-17-14-30/h7-12,19-20H,6,13-18H2,1-5H3/b12-7+ 11431911
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
514 WZMCH1XK42PM653WBFFBMT988RQ982 InChI=1S/C29H37NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-11,13-14,18,24-26,29,34H,3,12,15-17,19H2,1-2,4H3,(H,30,32)/b6-5+,11-9+,13-7-,14-8+,20-10-,22-18+/t24-,25-,26-,29+/m1/s1 11431912
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
515 ZZ9G6J2RZURN1MHHJ7UR3PWG9ZNLYW InChI=1S/C24H37N3O6S/c25-34(31,32)24-10-7-9-21(27-24)8-3-6-15-33-14-5-2-1-4-13-26-17-23(30)19-11-12-22(29)20(16-19)18-28/h7,9-12,16,23,26,28-30H,1-6,8,13-15,17-18H2,(H2,25,31,32) 11431913
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
516 Z7C8KJ8H7ST93CF32CPMW5LHZ62356 InChI=1S/C26H33NO5Si2/c1-17-15-22-23(34(6,7)14-13-33(22,4)5)16-21(17)32-24-12-11-20(31-24)26(28)27-25-18(29-2)9-8-10-19(25)30-3/h8-12,15-16H,13-14H2,1-7H3,(H,27,28) 11431914
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
517 UQGS34WNC3GANCCCCRD7URWMS5ZNFH InChI=1S/C31H61NO3/c1-4-6-8-10-12-14-15-16-17-19-21-23-25-27-31(3,35)29(28-33)32-30(34)26-24-22-20-18-13-11-9-7-5-2/h25,27,29,33,35H,4-24,26,28H2,1-3H3,(H,32,34)/b27-25-/t29-,31-/m0/s1 11431915
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
518 QPRN1CPKHKZU2H855G513C5DB946UB InChI=1S/C29H57NO3Si/c1-11-12-13-14-15-16-17-18-19-20-21-25-22-23-26(33-34(9,10)29(6,7)8)24(2)30(25)27(31)32-28(3,4)5/h20-21,24-26H,11-19,22-23H2,1-10H3/b21-20+/t24-,25+,26+/m1/s1 11431916
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
519 9QJ31M8FQ4A4TJTA9PBCKG41VAF6NW InChI=1S/C27H23F2N3O2.ClH/c28-18-2-4-21-17(13-18)15-34-26-14-19(29)3-5-22(26)23(21)11-16-1-6-25-24(12-16)31-27(33)32(25)20-7-9-30-10-8-20;/h1-6,11-14,20,30H,7-10,15H2,(H,31,33);1H/b23-11+; 11431917
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
520 9QJ31M8FQ4A4TJTA9PBUX3HKZJJ3MB InChI=1S/C27H23F2N3O2/c28-18-2-4-21-17(13-18)15-34-26-14-19(29)3-5-22(26)23(21)11-16-1-6-25-24(12-16)31-27(33)32(25)20-7-9-30-10-8-20/h1-6,11-14,20,30H,7-10,15H2,(H,31,33)/b23-11+ 11431918
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
521 QB2GT84T6S3VNHWGM31FYJGGC3SHGG InChI=1S/C12H8ClN3O5S2/c1-4-2-7-6(3-5(4)13)22-11(16-23(7,20)21)8-9(17)14-12(19)15-10(8)18/h2-3,16H,1H3,(H2,14,15,17,18,19) 11431920
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
522 1H7N1WJ351LKBYR1BM1MY9Q3Z7RUPR InChI=1S/C21H25N5O5S.ClH/c22-32(29,30)10-5-23-20(27)15-2-4-17-16(11-15)19(21(28)25-17)18-3-1-14(12-24-18)13-26-6-8-31-9-7-26;/h1-4,11-12,24H,5-10,13H2,(H,23,27)(H,25,28)(H2,22,29,30);1H/b19-18-; 11431921
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
523 1H7N1WJ351LKBYR1BM1G47YCM1DGZW InChI=1S/C21H25N5O5S/c22-32(29,30)10-5-23-20(27)15-2-4-17-16(11-15)19(21(28)25-17)18-3-1-14(12-24-18)13-26-6-8-31-9-7-26/h1-4,11-12,24H,5-10,13H2,(H,23,27)(H,25,28)(H2,22,29,30)/b19-18- 11431922
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
524 UBUNA7TCA4NL2YCDF465SN7DNG66MV InChI=1S/C25H34ClNO7/c1-23(2,3)33-21(30)25(13-10-14-26)15-18(19(28)32-16-17-11-8-7-9-12-17)27(20(25)29)22(31)34-24(4,5)6/h7-9,11-12,18H,10,13-16H2,1-6H3 11431923
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
525 VT2QU1MSZ2251X6R3Q26NFSY7WM8D6 InChI=1S/C27H30ClN3O2S/c1-27(2,18-31-16-6-7-17-31)20-10-12-21(13-11-20)29-26(33)24(19-8-4-3-5-9-19)30-25(32)22-14-15-23(28)34-22/h3-5,8-15,24H,6-7,16-18H2,1-2H3,(H,29,33)(H,30,32) 11431924
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
526 DVK1PHAHKMZJ34B38UBS33DMZFZD2P InChI=1S/C20H22BrN3O7/c1-5-9-22-15(25)13(24-17(27)30-19(2,3)4)14-20(31-18(28)29-14)10-7-6-8-11(21)12(10)23-16(20)26/h5-8,13-14H,1,9H2,2-4H3,(H,22,25)(H,23,26)(H,24,27)/t13-,14+,20-/m0/s1 11431925
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
527 MW8QGXXS1J439N559KDP9HMW63KWN2 InChI=1S/C16H13F13OSi/c1-31(2,9-6-4-3-5-7-9)10(30)8-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-7H,8H2,1-2H3 11431926
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
528 NC9C2WZFQYM852NKVMAXTCC1BTSXN3 InChI=1S/C23H29O10P/c1-17(24)29-15-8-6-4-5-7-10-20(30-18(2)25)16-21-23(3,33-34(27,28)32-21)14-13-19-11-9-12-22(26)31-19/h4-11,13-14,19-21H,12,15-16H2,1-3H3,(H,27,28)/b5-4-,8-6+,10-7-,14-13+/t19-,20+,21+,23-/m1/s1 11431927
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
529 Y774UA7C1PBJK5HNV6MVFM1U1V1RAB InChI=1S/C28H31Cl2N3O/c1-19-18-33(12-8-21(19)15-20-4-6-25(29)26(30)16-20)24-9-13-32(14-10-24)28(34)23-5-7-27-22(17-23)3-2-11-31-27/h2-7,11,16-17,19,21,24H,8-10,12-15,18H2,1H3/t19?,21-/m1/s1 11431928
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
530 J2JJN771NSFGDSAV87HCZ224V2ZGV1 InChI=1S/C26H24N8O3/c1-33-31-25(30-32-33)16-7-9-17(10-8-16)37-23-14-21-20(28-26(29-21)19-5-2-3-11-27-19)13-18(23)22-6-4-12-34(22)24(36)15-35/h2-3,5,7-11,13-14,22,35H,4,6,12,15H2,1H3,(H,28,29) 11431929
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
531 1G6BFMWG7DVXD7CSTJKF7F1YT1ARN7 InChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-19-20-26(6)28(35,15(3)22(32)36-26)25(5,21(18)31)27(20,23(33)24(19,4)34)17(30)14-12-10-8-2/h7-15,19-20,29,34-35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16-/t15-,19+,20-,24-,25+,26-,27-,28-/m0/s1 11431930
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
532 Z6ZYMPZVZT6XZGJMDDMH4WBL8GBJ26 InChI=1S/C24H36N2O9/c1-22(2,3)18(28)32-12-13-15(34-19(29)23(4,5)6)16(35-20(30)24(7,8)9)17(33-13)26-11-10-14(27)25-21(26)31/h10-11,13,15-17H,12H2,1-9H3,(H,25,27,31)/t13-,15-,16-,17-/m1/s1 11431931
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
533 B5NL2VL9FHY5RAAYWZ12Z87UUUT4SC InChI=1S/C20H24N4O7S2/c1-22-20(26)18-11-14-6-7-16(23-33(29,30)31)10-15(14)12-24(18)19(25)8-5-13-3-2-4-17(9-13)32(21,27)28/h2-4,6-7,9-10,18,23H,5,8,11-12H2,1H3,(H,22,26)(H2,21,27,28)(H,29,30,31)/t18-/m0/s1 11431932
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
534 58QHAQHVKZJ2FH1LKQ3WVK4ZMWDCFG InChI=1S/C26H40O9/c1-13-18(30)10-17-22(35-16(4)29)23-25(7,9-8-20(31)26(23,32)12-33-14(2)27)11-19(34-15(3)28)21(13)24(17,5)6/h17-20,22-23,30-32H,8-12H2,1-7H3/t17?,18-,19-,20-,22+,23-,25-,26-/m0/s1 11431933
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
535 9TDSBLDS6Q9A8G3F5SP5ZNVL9YM8CM InChI=1S/C29H32N6O2/c1-35(2)27-25-10-6-7-11-26(25)33-28(34-27)30-20-12-14-21(15-13-20)31-29(36)32-22-16-18-24(19-17-22)37-23-8-4-3-5-9-23/h3-11,16-21H,12-15H2,1-2H3,(H,30,33,34)(H2,31,32,36) 11431934
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
536 8N6QNGVTHQ6G21VQH8U8W8HRUX8GMT InChI=1S/C21H40N2O9S/c1-19(2,3)31-17(24)22-11-10-12-23(18(25)32-20(4,5)6)13-15-16(14-28-33(9,26)27)30-21(7,8)29-15/h15-16H,10-14H2,1-9H3,(H,22,24)/t15-,16+/m0/s1 11431935
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
537 3GHGA6BXYL9ATXFDCLSSSCQWNB8LTL InChI=1S/C27H32N2O5S/c1-16(2)11-13-27(14-12-17(3)4)20-8-6-5-7-19(20)24(31)23(25(27)32)26-28-21-10-9-18(30)15-22(21)35(33,34)29-26/h5-10,15-17,23,30H,11-14H2,1-4H3,(H,28,29) 11431936
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
538 1SSCS5QZ73WA6LXYMHURRX63ZZZMPR InChI=1S/C30H34O6/c1-32-30-26(17-18-31)28(34-20-24-13-7-3-8-14-24)29(35-21-25-15-9-4-10-16-25)27(36-30)22-33-19-23-11-5-2-6-12-23/h2-16,18,26-30H,17,19-22H2,1H3/t26-,27-,28-,29-,30-/m1/s1/i1D3,17D2,26D 11431937
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
539 U3WYCF7NKACUB7PYLD93GV5BFXW5LH InChI=1S/C27H44O8/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(35-34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 11431938
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
540 F9G7744433JTT5UNX6FFVB85MX8DMD InChI=1S/C27H44O8/c1-24(2,3)32-20(28)16-14-13-15(17(16)21(29)33-25(4,5)6)19(23(31)35-27(10,11)12)18(14)22(30)34-26(7,8)9/h14-19H,13H2,1-12H3 11431939
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
541 PSTPBGDR6TMQ6HQCTDVTC7MQVL9HTJ InChI=1S/C31H36N4O2/c36-29(32-24-4-2-1-3-5-24)23-8-11-26-27(15-23)35-28(34-26)22-6-9-25(10-7-22)33-30(37)31-16-19-12-20(17-31)14-21(13-19)18-31/h6-11,15,19-21,24H,1-5,12-14,16-18H2,(H,32,36)(H,33,37)(H,34,35) 11431940
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
542 319X1RCJ7WQ354L2JPXRHQDFQZ9YND InChI=1S/C31H36N4O2/c1-4-35(5-2)31(37)27-11-9-24(10-12-27)30(25-13-15-28(16-14-25)33-23(3)36)26-17-20-34(21-18-26)22-29-8-6-7-19-32-29/h6-16,19H,4-5,17-18,20-22H2,1-3H3,(H,33,36) 11431941
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
543 1W6UPCAXA4CP6HGZJ51BQV2HSLRUNT InChI=1S/C25H40N2O6S/c1-25(2,3)33-24(29)27-15-19-11-12-21(31-17-18-9-7-6-8-10-18)22(32-19)16-26-20(13-14-34-5)23(28)30-4/h6-10,19-22,26H,11-17H2,1-5H3,(H,27,29)/t19-,20+,21+,22-/m1/s1 11431942
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
544 LHY4NL5UNHNJABANJ1VQW6513GN863 InChI=1S/C25H22ClFN4O4/c1-33-21-11-20-17(24(29-14-28-20)30-19-6-2-5-18(26)23(19)27)10-22(21)35-16-4-3-8-31(12-16)25(32)15-7-9-34-13-15/h2,5-7,9-11,13-14,16H,3-4,8,12H2,1H3,(H,28,29,30)/t16-/m1/s1 11431943
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
545 GYQG76W8HQNS16TUF6VF5GJZVYPSNK InChI=1S/C26H26ClFN4O3/c27-21-12-18(5-6-22(21)28)31-26-19-13-20(24(33)2-1-7-32-8-10-34-11-9-32)25(35-15-17-3-4-17)14-23(19)29-16-30-26/h1-2,5-6,12-14,16-17H,3-4,7-11,15H2,(H,29,30,31)/b2-1+ 11431944
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
546 W9ZT4P7YZZH6V85KWVWZKPT388TA6Y InChI=1S/C25H25ClN4O3S/c1-18-14-25(23-15-20(26)5-10-24(23)29-18)28-12-13-30(17-19-4-3-11-27-16-19)34(31,32)22-8-6-21(33-2)7-9-22/h3-11,14-16H,12-13,17H2,1-2H3,(H,28,29) 11431945
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
547 X4MXKVCDSBKW6J465Q5A3SJJAGBP2J InChI=1S/C28H33ClN2O4/c1-28(2,31-17-26(34)22-8-11-25(33)23(14-22)18-32)15-21-5-3-4-20(12-21)13-27(35)30-16-19-6-9-24(29)10-7-19/h3-12,14,26,31-34H,13,15-18H2,1-2H3,(H,30,35)/t26-/m0/s1 11431946
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
548 YN1KD3UU7NCPLCC1MG61UFXZ38K1UC InChI=1S/C19H18BrN3OS.BrH/c1-12(2)21-19(25-17(24)11-20)23-18-13-7-3-5-9-15(13)22-16-10-6-4-8-14(16)18;/h3-10,12H,11H2,1-2H3,(H,21,22,23);1H 11431947
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
549 YN1KD3UU7NCPLCC1MG62DMK3GZP7FK InChI=1S/C19H18BrN3OS/c1-12(2)21-19(25-17(24)11-20)23-18-13-7-3-5-9-15(13)22-16-10-6-4-8-14(16)18/h3-10,12H,11H2,1-2H3,(H,21,22,23) 11431948
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
550 6P9SKK8ZUDPQ3LYFNXS1B2ZVCJZSDC InChI=1S/C19H20F9NO4/c1-2-3-13(14(30)31)29-15(32)33-10-12-6-4-11(5-7-12)8-9-16(20,21)17(22,23)18(24,25)19(26,27)28/h4-7,13H,2-3,8-10H2,1H3,(H,29,32)(H,30,31)/t13-/m0/s1 11431949
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
551 98BA66RS5SRFWQPDLHM83RTXWH8Q9X InChI=1S/C14H23O.3C4H9.Sn/c1-13(2,3)15-12-9-8-11-7-5-6-10-14(11,12)4;3*1-3-4-2;/h7,11-12H,6,8-10H2,1-4H3;3*1,3-4H2,2H3;/t11-,12-,14-;;;;/m0..../s1 11431950
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
552 J6MWJD6N243XF2HRHXKMBN9ABAXG5C InChI=1S/C26H22F3N3O4/c1-14(36-26(35)30-13-15-11-16(27)12-20(28)22(15)29)24(33)31-23-19-9-4-3-7-17(19)18-8-5-6-10-21(18)32(2)25(23)34/h3-12,14,23H,13H2,1-2H3,(H,30,35)(H,31,33)/t14-,23?/m0/s1 11431951
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
553 C3WGJGKZZVT28AM1AVVKCBBCWM5GD4 InChI=1S/C27H32FN3O5/c1-18-23(20-13-9-10-14-21(20)28)24(32)31(26(34)30(18)15-16-35-5)17-22(19-11-7-6-8-12-19)29-25(33)36-27(2,3)4/h6-14,22H,15-17H2,1-5H3,(H,29,33)/t22-/m0/s1 11431952
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
554 13AXQPK2URDN2BCBUGUZHJKUQPGADR InChI=1S/C24H20FN3O4S2/c1-15-4-3-5-21(16(15)2)32-23-27-28-24(33-23)34(30,31)14-17-6-8-18(9-7-17)22(29)26-20-12-10-19(25)11-13-20/h3-13H,14H2,1-2H3,(H,26,29) 11431953
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
555 PGGV92RQGZK52DAG7DBY4QWY284Z8D InChI=1S/C25H31N5O4S/c1-3-34-17-22-29-23-24(20-8-4-5-9-21(20)28-25(23)26)30(22)14-6-7-15-35(31,32)27-16-18-10-12-19(33-2)13-11-18/h4-5,8-13,27H,3,6-7,14-17H2,1-2H3,(H2,26,28) 11431954
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
556 9T711P3VZR3Q48JR55616A17MKR4W8 InChI=1S/C28H27N5O2S/c1-17-7-8-20(26(34)31-22-13-14-22)15-23(17)32-28-33-24(19-9-11-21(29)12-10-19)25(36-28)27(35)30-16-18-5-3-2-4-6-18/h2-12,15,22H,13-14,16,29H2,1H3,(H,30,35)(H,31,34)(H,32,33) 11431955
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
557 R16VJSM6TJQXULH3WDKKNDNKRY1CSP InChI=1S/C21H31N5O5S2/c1-20(2)19(31)25-15(16(23)28)21(3,4)33-32-10-14(18(30)26-20)24-17(29)13(22)9-11-5-7-12(27)8-6-11/h5-8,13-15,27H,9-10,22H2,1-4H3,(H2,23,28)(H,24,29)(H,25,31)(H,26,30)/t13-,14+,15-/m0/s1 11431956
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
558 AYLVH2FPU7NVC9PDAF7Q8BXLYPSZYQ InChI=1S/C20H19Cl3N6O3/c1-24-18(32)20-5-10(20)13(14(30)15(20)31)29-7-26-12-16(27-19(23)28-17(12)29)25-6-8-4-9(21)2-3-11(8)22/h2-4,7,10,13-15,30-31H,5-6H2,1H3,(H,24,32)(H,25,27,28)/t10-,13-,14+,15+,20+/m1/s1 11431957
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
559 T2KLRGXCHNYM85SUH1PPKP6H2Q1WWW InChI=1S/C30H47NO3Si/c1-21-12-11-16-30(5,6)27(21)25-18-22(20-34-35(7,8)29(2,3)4)15-17-31(25,33)28-24-14-10-9-13-23(24)19-26(28)32/h9-10,13-14,18,25-26,28,32H,11-12,15-17,19-20H2,1-8H3/t25-,26+,28?,31?/m0/s1 11431958
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
560 37FQB28SU9XM4UTNL3YVSWTJ235DNX InChI=1S/C22H23Cl3N4O3/c1-2-3-10-26-22(31)28-16-9-5-8-15(23)19(16)17-12-18(32-29-17)13-6-4-7-14(11-13)27-21(30)20(24)25/h4-9,11,18,20H,2-3,10,12H2,1H3,(H,27,30)(H2,26,28,31) 11431959
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
561 DSU2S177FMCSX6MTG81XF77MLNXVM6 InChI=1S/C22H16ClN5O5S/c23-15-8-4-5-9-17(15)32-13-20-25-26-22(27(20)24)34-19(18-10-11-21(33-18)28(30)31)12-16(29)14-6-2-1-3-7-14/h1-12H,13,24H2/b19-12+ 11431960
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
562 61KPGPK88ZRDM78XJGLQH3V1VZY2Y7 InChI=1S/C24H28ClN7O3/c1-4-6-31-8-10-32(11-9-31)7-5-12-35-20-14-18-17(13-19(20)33-2)23(28-16-27-18)30-24-22(25)26-15-21(29-24)34-3/h1,13-16H,5-12H2,2-3H3,(H,27,28,29,30) 11431961
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
563 HCJ71CG1U1HS71ASN3BR9FQ5P83FQL InChI=1S/C25H24ClN3O4S/c26-23-24(18-6-10-21(30)11-7-18)29(25(23)31)20-8-12-22(13-9-20)34(32,33)28-16-14-27(15-17-28)19-4-2-1-3-5-19/h1-13,23-24,30H,14-17H2 11431962
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
564 8XQCYJWUT197F1CLKM5F56RFGY89J4 InChI=1S/C24H24ClN5O3S/c1-15(10-30(3)16(2)31)33-22-6-4-5-20-23(22)24(27-13-26-20)29-17-7-8-21(19(25)9-17)32-11-18-12-34-14-28-18/h4-9,12-15H,10-11H2,1-3H3,(H,26,27,29) 11431963
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
565 JN7USWA2PHN44J9QHLBBUT9GDGYUAZ InChI=1S/C24H36ClN3O4S/c1-19-6-5-7-22(28(19)33(30,31)23-10-8-20(25)9-11-23)18-32-24(29)27-16-12-21(13-17-27)26-14-3-2-4-15-26/h8-11,19,21-22H,2-7,12-18H2,1H3/t19-,22-/m1/s1 11431964
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
566 5BTVDQKS5448QQUTV9436ALX5TLU4J InChI=1S/C20H15IN6O2/c21-16-10-9-13(29-16)11-23-14-7-4-8-15-17(14)24-18(22)19-25-27(20(28)26(15)19)12-5-2-1-3-6-12/h1-10,23H,11H2,(H2,22,24) 11431965
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
567 GMHFD4N55B5DDQYL5HRUASZFU5U2H4 InChI=1S/C19H25F3N2O8S/c20-19(21,22)33(27,28)32-14-15(29-11-5-1-2-6-11)17(30-12-7-3-4-8-12)31-16(14)24-10-9-13(25)23-18(24)26/h9-12,14-17H,1-8H2,(H,23,25,26) 11431966
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
568 P83CT8155ZZMB89Q2B8ZHF19GLSGAW InChI=1S/C14H18Br2S3Si2/c1-20(2,3)11-9-7(18-13(11)15)8-10(17-9)12(14(16)19-8)21(4,5)6/h1-6H3 11431967
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
569 9UM2WB9JYA67D1JBX8PVBQ83G9Y91G InChI=1S/C23H26N6O7/c24-8-2-1-3-17-23(33)26-11-20(30)27-18-9-13(21(25)31)4-5-14(18)12-36-19-7-6-15(29(34)35)10-16(19)22(32)28-17/h4-7,9-10,17H,1-3,8,11-12,24H2,(H2,25,31)(H,26,33)(H,27,30)(H,28,32)/t17-/m0/s1 11431968
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
570 PRM4QUMG3HMYHXF5CBPSBCN9BD4YGB InChI=1S/C20H24F2N6O5S/c1-32-19(31)16(29)9-17(30)26-3-5-27(6-4-26)18-14(21)7-13(8-15(18)22)28-11-12(24-25-28)10-23-20(34)33-2/h7-8,11,16,29H,3-6,9-10H2,1-2H3,(H,23,34)/t16-/m0/s1 11431969
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
571 DQPR4W5A8Y28HP9N8AR8JYGKMU79JH InChI=1S/C23H35IO2Si/c1-15(2)27(16(3)4,17(5)6)12-11-19-13-20(23(8,9)10)22(21(24)14-19)26-18(7)25/h13-17H,1-10H3 11431970
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
572 7M9FAV3JJGUUXMGCN98F1AUQS4LZ4A InChI=1S/C22H25F3N4O4S/c1-34(31,32)17-3-4-19(27-10-12-33-13-11-27)18(14-17)21(30)29-8-6-28(7-9-29)20-5-2-16(15-26-20)22(23,24)25/h2-5,14-15H,6-13H2,1H3 11431971
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
573 3UTUNFL2UBC7APUKMWS1CQS24BNHM8 InChI=1S/C26H26O8S/c1-30-20-15-23(32-3)21(24(16-20)33-4)12-13-35(28,29)17-18-10-11-22(31-2)25(14-18)34-26(27)19-8-6-5-7-9-19/h5-16H,17H2,1-4H3/b13-12+ 11431972
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
574 4K7YQYTCWMU23SH7KSLSUFJBH5TXM2 InChI=1S/C28H32F2N2O4/c29-27(30)11-4-7-20(14-27)28(34,19-5-2-1-3-6-19)26(33)31-25-21-15-32(16-22(21)25)12-10-18-8-9-23-24(13-18)36-17-35-23/h1-3,5-6,8-9,13,20-22,25,34H,4,7,10-12,14-17H2,(H,31,33)/t20?,21-,22+,25?,28? 11431973
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
575 S28RZT43DP7Z29ZZW161YQKGD9AJ73 InChI=1S/C28H34O8/c1-4-7-24(36-19(3)30)21-10-8-20(9-11-21)17-35-28(32)26-23-13-12-22(16-23)25(26)27(31)34-15-6-5-14-33-18(2)29/h4,8-13,22-26H,1,5-7,14-17H2,2-3H3/t22-,23+,24?,25?,26?/m1/s1 11431974
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
576 CYRQQR9GPFQVSUQVW817BBMMK7SL21 InChI=1S/C25H27FN4O4S/c1-16-27-21-12-20(6-7-23(21)35-16)34-15-19(31)14-28-8-10-29(11-9-28)22-13-24(32)30(25(22)33)18-4-2-17(26)3-5-18/h2-7,12,19,22,31H,8-11,13-15H2,1H3/t19-,22?/m1/s1 11431975
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
577 LV3H133RCNQDHWNY5R1ZLUA1FN6B9D InChI=1S/C26H34N4O6/c1-18(22(31)28-21(23(32)35-5)16-19-12-8-6-9-13-19)27-24(33)30(17-20-14-10-7-11-15-20)29-25(34)36-26(2,3)4/h6-15,18,21H,16-17H2,1-5H3,(H,27,33)(H,28,31)(H,29,34)/t18-,21-/m0/s1 11431976
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
578 U3XC1Q73LWF2ZP4YVDKR4UDDK6NS9X InChI=1S/C34H30N2O2/c1-21(2)32-19-28(24-13-5-7-17-30(24)35(32)37)26-15-9-11-23-12-10-16-27(34(23)26)29-20-33(22(3)4)36(38)31-18-8-6-14-25(29)31/h5-22H,1-4H3 11431977
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
579 FTFCUNQS94MX77SQN4TJRUCLCXBVA3 InChI=1S/C26H34N4O4S/c1-18-7-10-21(11-8-18)35(33,34)30-15-14-28-26(32)24(30)17-25(31)29-23-6-2-5-20-16-19(4-3-13-27)9-12-22(20)23/h7-12,16,23-24H,2-6,13-15,17,27H2,1H3,(H,28,32)(H,29,31)/t23-,24-/m1/s1 11431978
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
580 CJ84RVAALQ8U2DW84QUVUQ19YJ7SUB InChI=1S/C29H30N4O2S/c34-28(25-19-36-29(32-25)27-16-30-24-12-3-4-13-26(24)35-27)31-15-20-7-6-14-33(17-20)18-22-10-5-9-21-8-1-2-11-23(21)22/h1-5,8-13,19-20,27,30H,6-7,14-18H2,(H,31,34)/t20-,27?/m0/s1 11431979
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
581 D5H8PQ2GA3B5LJGZRQL2ACXJ5B62SR InChI=1S/C30H42O6/c1-28-13-12-20(32)14-19(28)9-10-21-22-15-25-30(24(34)17-31,29(22,2)16-23(33)27(21)28)36-26(35-25)11-8-18-6-4-3-5-7-18/h12-14,18,21-23,25-27,31,33H,3-11,15-17H2,1-2H3/t21-,22-,23-,25+,26?,27+,28-,29-,30+/m0/s1 11431980
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
582 PGAWLX59K1TD1CFLXL4NRJN94FHAQ5 InChI=1S/C29H26N2O2S2/c1-19-8-13-25(20(2)16-19)27(32)30-23-11-9-22(10-12-23)28(33)31-14-15-34-29-26(31)18-24(35-29)17-21-6-4-3-5-7-21/h3-13,16,18H,14-15,17H2,1-2H3,(H,30,32) 11431981
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
583 TQUNQRQLNGS74WWVX6SY6BADWZ8JCG InChI=1S/C28H38O6Si/c1-26(2,3)35(22-14-9-7-10-15-22,23-16-11-8-12-17-23)33-21-28(5,25(30)31-6)34-27(4)18-13-19-32-24(27)20-29/h7-12,14-17,20,24H,13,18-19,21H2,1-6H3/t24-,27+,28-/m1/s1 11431982
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
584 PS8LQUB6YJFK1DLCDPPYGDWDP5V63Y InChI=1S/C27H38N4O3S/c1-27(2,3)26-29-24-18-22(12-15-25(24)31(26)19-20-8-6-5-7-9-20)30(4)35(33,34)23-13-10-21(11-14-23)28-16-17-32/h10-15,18,20,28,32H,5-9,16-17,19H2,1-4H3 11431983
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
585 KR42JXLASVBH2MJCAK798YS9JZDKMX InChI=1S/C31H46O5/c1-21-12-15-25-30(2,3)16-9-17-31(25,4)28(21)29(32)23-20-22(35-26-10-5-7-18-33-26)13-14-24(23)36-27-11-6-8-19-34-27/h13-14,20,25-29,32H,1,5-12,15-19H2,2-4H3/t25-,26?,27?,28+,29?,31-/m1/s1 11431984
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
586 37NHYS79D7M86BZBXNLBMMAZD24TRC InChI=1S/C29H42N2O3S/c1-19-5-8-22(9-6-19)35(33,34)31-30-27-4-3-15-29-17-14-24-23(25(29)11-12-26(27)29)10-7-20-18-21(32)13-16-28(20,24)2/h5-6,8-9,20-21,23-26,31-32H,3-4,7,10-18H2,1-2H3/b30-27+/t20-,21-,23-,24+,25+,26-,28+,29+/m1/s1 11431985
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
587 TRJGC3YZ5G5L1MCSA3UJH14TK4D6JT InChI=1S/C29H42N2O3S/c1-28(19-11-23-32,24-12-5-3-6-13-24)17-9-21-30-27(35)31-22-10-18-29(2,20-16-26(33)34)25-14-7-4-8-15-25/h3-8,12-15,32H,9-11,16-23H2,1-2H3,(H,33,34)(H2,30,31,35) 11431986
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
588 U1LNXD96BWH367RJ15G3WXQSJRAU6X InChI=1S/C19H10Cl3N3O5S/c20-15-7-13(25(26)27)5-6-18(15)30-19-16(21)8-14(9-17(19)22)31(28,29)24-12-3-1-11(10-23)2-4-12/h1-9,24H 11431987
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
589 RLY5HTU4JWYFG8PM1TM2HD1A6683SD InChI=1S/C26H50N2O5Si/c1-17(2)27(18(3)4)24(29)31-16-21-22(32-25(30)28(19(5)6)20(7)8)14-15-23(21)33-34(12,13)26(9,10)11/h16-20,22-23H,14-15H2,1-13H3/b21-16+/t22-,23-/m1/s1 11431988
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
590 6RVYFJAUU1DXPRHU3MYM5L4N73YRW4 InChI=1S/C24H42O5SSi2/c1-18-22(29-32(10,11)24(5,6)7)20(28-31(8,9)23(2,3)4)17-21(27-18)30(25,26)19-15-13-12-14-16-19/h12-18,20,22H,1-11H3/t18-,20-,22-/m0/s1 11431989
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
591 TL9CDFZJGKBFH93H1DGJ5VZG21MBGL InChI=1S/C29H46O3Si2/c1-9-33(10-2,11-3)31-23-29(8)27(32-29)24(4)22-30-34(28(5,6)7,25-18-14-12-15-19-25)26-20-16-13-17-21-26/h12-21,24,27H,9-11,22-23H2,1-8H3/t24-,27-,29-/m1/s1 11431990
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
592 DKKUDBGCD964XSRBXARBQW3PGAWF3T InChI=1S/C21H12ClF5N4OS/c1-31-20(29-18(30-31)17-15(23)3-2-4-16(17)24)33-13-7-5-12(6-8-13)32-19-14(22)9-11(10-28-19)21(25,26)27/h2-10H,1H3 11431991
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
593 R8SYS8LXBP2KLZYGU3D946T15GN5YN InChI=1S/C23H22ClF3N2O3S/c24-14-4-6-19(31)17(10-14)20-16-9-13(23(25,26)27)3-5-18(16)28-22(32)21(20)33-12-15(30)11-29-7-1-2-8-29/h3-6,9-10,15,30-31H,1-2,7-8,11-12H2,(H,28,32) 11431992
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
594 PJG94WRR4BJ4C4NXTH3X3VPUBXMJFS InChI=1S/C27H32ClFN4O2/c1-17(16-33-12-11-19-14-21(29)8-10-24(19)33)30-26(34)23(13-18-5-3-2-4-6-18)32-27-31-22-9-7-20(28)15-25(22)35-27/h7-10,14-15,17-18,23H,2-6,11-13,16H2,1H3,(H,30,34)(H,31,32)/t17-,23-/m0/s1 11431993
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
595 PVW1VMPXPUKL1FY5BG8ZG17YX9ASND InChI=1S/C27H31FN4S.ClH/c1-27(2,3)26-31-24-23(33-26)16-19-8-4-5-10-22(19)30-25(24)32-14-13-29-21(17-32)12-11-18-7-6-9-20(28)15-18;/h4-10,15,21,29H,11-14,16-17H2,1-3H3;1H/t21-;/m0./s1 11431994
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
596 PVW1VMPXPUKL1FY5BG88TC6PDW8TKJ InChI=1S/C27H31FN4S/c1-27(2,3)26-31-24-23(33-26)16-19-8-4-5-10-22(19)30-25(24)32-14-13-29-21(17-32)12-11-18-7-6-9-20(28)15-18/h4-10,15,21,29H,11-14,16-17H2,1-3H3/t21-/m0/s1 11431995
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
597 GXPV1J358YAA7PF6R4PLX3LZ8Q8W1N InChI=1S/C25H26NO2.HI/c1-26-14-13-20-9-5-6-10-22(20)25(26)23-12-11-21(17-24(23)27-16-15-26)28-18-19-7-3-2-4-8-19;/h2-12,17,25H,13-16,18H2,1H3;1H/q+1;/p-1 11431996
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
598 GXPV1J358YAA7PF6R4PQV765Y5A226 InChI=1S/C25H26NO2/c1-26-14-13-20-9-5-6-10-22(20)25(26)23-12-11-21(17-24(23)27-16-15-26)28-18-19-7-3-2-4-8-19/h2-12,17,25H,13-16,18H2,1H3/q+1 11431997
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
599 FG4PZP22D4MFSQ7UAG7KY5DGDHWQJZ InChI=1S/C25H24Cl2N4O3/c1-15-19(14-23(32)33)24(31-10-2-3-11-31)30-22(28-15)12-16-4-7-18(8-5-16)29-25(34)17-6-9-20(26)21(27)13-17/h4-9,13H,2-3,10-12,14H2,1H3,(H,29,34)(H,32,33) 11431998
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
600 ZDZCCAJXWMLXRLQ7ZAY7YLTGAU9CCD InChI=1S/C18H33N3O13/c19-21-20-1-2-29-3-4-30-5-6-31-17-15(28)13(26)16(10(8-23)33-17)34-18-14(27)12(25)11(24)9(7-22)32-18/h9-18,22-28H,1-8H2/t9-,10-,11+,12+,13-,14-,15-,16-,17-,18+/m1/s1 11431999
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
601 7S7X33CTNNC5CCPP88P4VH1KUAJVBZ InChI=1S/C25H23F2N3O6/c26-18-2-1-3-19-16(18)11-17(25(36)30-19)23-22(27)15-5-4-12(8-20(15)29-23)24(35)28-7-6-13(31)9-14(32)10-21(33)34/h1-5,8,11,13-14,29,31-32H,6-7,9-10H2,(H,28,35)(H,30,36)(H,33,34) 11432000
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
602 UMRULAVN8CY28C9UU99MKCVCSVXZCN InChI=1S/C18H17N3O10S2/c1-4-29-16(22)15-18(3,14-8-5-10(2)30-14)31-17(32)19(15)33(27,28)13-7-6-11(20(23)24)9-12(13)21(25)26/h5-9,15H,4H2,1-3H3 11432001
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
603 5SKP7M7JPQX91A521SBXXD6RD9ZJ3T InChI=1S/C29H25NO7/c1-34-20-15-13-19(14-16-20)25-23(26(31)35-2)24(27(32)36-3)29(37-25)21-11-7-8-12-22(21)30(28(29)33)17-18-9-5-4-6-10-18/h4-16,25H,17H2,1-3H3/t25-,29+/m0/s1 11432002
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
604 2JT5B4ZJYY4NBARX715KR1WK24P6KF InChI=1S/C26H25N7O4/c1-19-17-23(20-5-3-2-4-6-20)27-32(19)24-11-12-25(34)31(28-24)18-26(35)30-15-13-29(14-16-30)21-7-9-22(10-8-21)33(36)37/h2-12,17H,13-16,18H2,1H3 11432003
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
605 7XDN59X9PM1XV4N5Q3AFSTMVFD32VH InChI=1S/C25H25NO8S/c1-30-19-11-10-15(12-18(19)27)23-22(16-13-20(31-2)24(33-4)21(14-16)32-3)25(26-34-23)35(28,29)17-8-6-5-7-9-17/h5-14,22-23,27H,1-4H3 11432004
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
606 Z5AMBB3RPJBTY8J75RLD2SSCAJK1Q7 InChI=1S/C27H31F2N3O4/c1-26(2,3)36-25(35)32-18-21(20-11-7-8-12-22(20)32)23(33)27(28,29)24(34)31-15-13-30(14-16-31)17-19-9-5-4-6-10-19/h4-12,18,23,33H,13-17H2,1-3H3 11432005
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
607 KF17K7VCQX4MZZNXM9XYU22DPSF7FM InChI=1S/C25H26FN3O5S/c1-16-3-8-22(17(2)24(16)26)29(25(31)19-9-11-35(32,33)12-10-19)13-23(30)28-20-6-4-18(5-7-20)21-14-34-15-27-21/h3-8,14-15,19H,9-13H2,1-2H3,(H,28,30) 11432006
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
608 JRSF7SAX24N84MB4LXRZPU79MFQAUA InChI=1S/C29H29N3O5/c1-30(25(35)20-31(16-18-33)21-10-4-2-5-11-21)26-27(32(17-19-34)22-12-6-3-7-13-22)29(37)24-15-9-8-14-23(24)28(26)36/h2-15,33-34H,16-20H2,1H3 11432007
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
609 NGQ3TTW4G2MNGX4T1MZSNUAQ34XHW1 InChI=1S/C29H29N3O5/c33-28(32(22-13-6-2-7-14-22)23-15-8-3-9-16-23)30-20-25-27(26-24(36-25)17-10-18-35-26)37-29(34)31-19-21-11-4-1-5-12-21/h1-17,24-27H,18-20H2,(H,30,33)(H,31,34)/t24-,25+,26+,27+/m0/s1 11432008
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
610 VZDJ98RC9DWAQDJV7R5GYQ3MJKRCWK InChI=1S/C31H33NO5/c1-29(2)34-19-26(35-29)28-27(36-30(3,4)37-28)25(18-33)32-31(20-12-6-5-7-13-20)23-16-10-8-14-21(23)22-15-9-11-17-24(22)31/h5-18,25-28,32H,19H2,1-4H3/t25-,26-,27-,28-/m1/s1 11432009
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
611 54C5VSU9KTDWRWS7NWXKL11FHSAW72 InChI=1S/C27H33N9O/c1-19-16-26(33-32-19)30-25-17-20(8-6-14-35-12-4-5-13-35)29-27(31-25)36-15-7-10-23(36)24-18-22(34-37-24)21-9-2-3-11-28-21/h2-3,9,11,16-18,23H,4-8,10,12-15H2,1H3,(H2,29,30,31,32,33) 11432010
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
612 HBT7GRMQB8HHJQBMVD4WT2RT6YD36X InChI=1S/C29H17N5S2/c30-16-22-20(18-8-3-1-4-9-18)14-26(33-28(22)35)24-12-7-13-25(32-24)27-15-21(19-10-5-2-6-11-19)23(17-31)29(36)34-27/h1-15H,(H,33,35)(H,34,36) 11432011
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
613 L714R4SRZYWPMGJM7SAN9ULLSFDVUC InChI=1S/C28H41NO5Si/c1-27(2,3)34-26(30)29-18-22(25(19-29)32-21-31-7)20-33-35(28(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,22,25H,18-21H2,1-7H3/t22-,25+/m1/s1 11432012
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
614 GSD5T7QRLDV3SX5N2SLDUG4H61HHUV InChI=1S/C27H44BrClO/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(30)27(28)16-19(29)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-23H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25-,26-,27+/m1/s1 11432013
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
615 DSC4XUAWJY3919WTDXA52777MP8ZKF InChI=1S/C28H35ClFN3O2/c1-19(21-7-9-23(29)10-8-21)27(34)32-25(17-20-5-3-2-4-6-20)28(35)31-14-16-33-15-13-22-18-24(30)11-12-26(22)33/h7-12,18-20,25H,2-6,13-17H2,1H3,(H,31,35)(H,32,34)/t19?,25-/m0/s1 11432014
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
616 TZ6W3SAYCVYPM6TGQCHK974Y8D2J11 InChI=1S/C24H24N2O2.HI/c1-14-6-7-15(2)21-20(14)23(3,4)26(5)24(21)13-25-22-18-12-17(27)10-8-16(18)9-11-19(22)28-24;/h6-13,27H,1-5H3;1H 11432015
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
617 TZ6W3SAYCVYPM6TGQCH77YC19KHC6F InChI=1S/C24H24N2O2/c1-14-6-7-15(2)21-20(14)23(3,4)26(5)24(21)13-25-22-18-12-17(27)10-8-16(18)9-11-19(22)28-24/h6-13,27H,1-5H3 11432016
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
618 WU43TYF1BK5DFWBHDPU8ZAMJGYHUT3 InChI=1S/C25H23Cl2N3O4/c1-32-23-5-3-18(12-24(23)33-11-8-16-2-4-19(26)13-21(16)27)25(31)29-15-20-14-22(30-34-20)17-6-9-28-10-7-17/h2-7,9-10,12-13,20H,8,11,14-15H2,1H3,(H,29,31) 11432017
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
619 7ARF56B2Z7J838K292QW4HA2GTQLLT InChI=1S/C25H23F3N4O4/c1-34-11-3-10-29-24(33)18-12-22-23(30-14-18)32(16-31-22)19-4-2-5-21(13-19)35-15-17-6-8-20(9-7-17)36-25(26,27)28/h2,4-9,12-14,16H,3,10-11,15H2,1H3,(H,29,33) 11432018
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
620 9UQ29Z7A1RPA21FW5M7ZYSKUG6JGNR InChI=1S/C25H28N2O9/c1-31-18-6-12(7-19(32-2)22(18)28)20-13-8-16-17(35-11-34-16)9-14(13)23(15-10-33-24(29)21(15)20)36-25(30)27-5-3-4-26/h6-9,15,20-21,23,28H,3-5,10-11,26H2,1-2H3,(H,27,30)/t15-,20+,21-,23+/m0/s1 11432019
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
621 TUAU5ML1FX5FANNHJ2D381WK8HW8L9 InChI=1S/C26H23F3N2O3S/c1-16-13-21(11-12-22(16)34-25(2,3)24(32)33)35-15-18-6-4-5-17-14-31(30-23(17)18)20-9-7-19(8-10-20)26(27,28)29/h4-14H,15H2,1-3H3,(H,32,33) 11432020
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
622 1U2Y8GGTGGQBCQDK252CF5SSGP3AMR InChI=1S/C26H23F3N2O3S/c1-16(35-22-12-10-21(11-13-22)34-25(2,3)24(32)33)17-4-5-18-15-31(30-23(18)14-17)20-8-6-19(7-9-20)26(27,28)29/h4-16H,1-3H3,(H,32,33) 11432021
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
623 6Q7KTYM349K6ZKJXKVGSAQ7LPD5G7P InChI=1S/C26H28N8O3/c1-36-20-9-8-18(14-21(20)37-2)19-16-28-23-22(30-19)24(32-25(27)31-23)33-10-12-34(13-11-33)26(35)29-15-17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3,(H,29,35)(H2,27,28,31,32) 11432022
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
624 PKYPQG2F16WSKFSQDNLPN4DUVW7JY2 InChI=1S/C23H21FN4O4S2/c1-3-17-8-9-21(33-17)34(31,32)27-23(30)26-15-4-6-16(7-5-15)28-11-10-14-12-20(25-2)19(24)13-18(14)22(28)29/h4-13,25H,3H2,1-2H3,(H2,26,27,30) 11432023
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
625 LSRMDG8QP6YKZ8ZG1SYLAKMJUVJZ3K InChI=1S/C29H28N2O4S/c1-22-18-20-26(21-19-22)36(34,35)30(2)28(25-16-10-5-11-17-25)29(32)31(33)27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-21,27-28,33H,1-2H3/t28-/m1/s1 11432024
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
626 5MWGA43Q39TLYC44NC6PT4YGZ81A9L InChI=1S/C27H28N6O2S/c1-18-2-3-19(26(34)30-20-4-5-20)12-25(18)33-16-28-24-7-6-22(13-23(24)27(33)35)32-10-8-31(9-11-32)14-21-15-36-17-29-21/h2-3,6-7,12-13,15-17,20H,4-5,8-11,14H2,1H3,(H,30,34) 11432025
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
627 7B78CRHP8DVH3BK15J9CR5ATF3G6CN InChI=1S/C27H28N6O2S/c1-32-13-15-33(16-14-32)20-9-7-18(8-10-20)24(34)28-23-21-17-22(36-26(21)31-30-23)25(35)29-27(11-12-27)19-5-3-2-4-6-19/h2-10,17H,11-16H2,1H3,(H,29,35)(H2,28,30,31,34) 11432026
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
628 QKAA5TAWM6RKCZ626V5U5V7XC3CK2N InChI=1S/C32H36O5/c1-32(2,3)37-31(33)34-24-18-19-26-27(23-14-8-5-9-15-23)21-30(36-29(26)20-24)35-28-17-11-10-16-25(28)22-12-6-4-7-13-22/h4-9,12-15,18-20,25,27-28,30H,10-11,16-17,21H2,1-3H3/t25-,27-,28+,30+/m1/s1 11432027
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
629 TK695CUK4XYHTF9VKAY6W41GMHA8QG InChI=1S/C31H36N2O4/c1-34-30-6-3-2-5-26(30)22-35-16-4-17-36-27-10-8-24(9-11-27)28-13-15-32-21-29(28)33-20-23-7-12-31-25(19-23)14-18-37-31/h2-3,5-12,14,18-19,28-29,32-33H,4,13,15-17,20-22H2,1H3 11432028
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
630 FF9AYY56ZSYXZ2TRYT3ATRJ5AT8D76 InChI=1S/C28H36N8O/c1-4-19-13-21(27-32-33-34-36(27)3)15-23(14-19)30-28(37)31-25-11-7-5-9-20(25)17-35(2)18-22-16-29-26-12-8-6-10-24(22)26/h6,8,10,12-16,20,25,29H,4-5,7,9,11,17-18H2,1-3H3,(H2,30,31,37)/t20-,25+/m0/s1 11432029
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
631 UPWVCK2A7SHJT4WK3668MJVJ5D716T InChI=1S/C28H36N8O/c1-18(19-10-12-20(13-11-19)25(37)30-26-31-33-34-32-26)36(22-16-14-21(15-17-22)28(2,3)4)27-29-23-8-6-7-9-24(23)35(27)5/h6-13,18,21-22H,14-17H2,1-5H3,(H2,30,31,32,33,34,37) 11432030
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
632 436WARWVUDGNUVXLJ83TVZ1JNPSYC4 InChI=1S/C28H40O6Si/c1-17(2)20-13-25-21(16-31-35(8,9)28(5,6)7)12-22(33-25)10-18(3)11-23-15-24(27(30)34-23)26(14-20)32-19(4)29/h10,12,15,20,23,26H,1,11,13-14,16H2,2-9H3/b18-10+/t20-,23-,26?/m1/s1 11432031
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
633 ZCX8PWB12UNAYA4SPB9T7XJLZYBP52 InChI=1S/C26H52O5Si2/c1-10-20(30-32(8,9)26(5,6)7)21-16-14-15-17-22-23(28-21)18-24(29-22)25(19-27)31-33(11-2,12-3)13-4/h14-15,20-25,27H,10-13,16-19H2,1-9H3/b15-14-/t20-,21-,22+,23+,24-,25+/m1/s1 11432032
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
634 2XB5UDYYNL1D3SRTA3PBY4FZ88TUXS InChI=1S/C29H29ClN4O2/c30-23-14-12-22(13-15-23)28(35)34(18-6-16-31)27(21-10-11-21)26-24(19-20-7-2-1-3-8-20)29(36)33-17-5-4-9-25(33)32-26/h1-5,7-9,12-15,17,21,27H,6,10-11,16,18-19,31H2 11432035
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
635 NNYXL8ZT9P5PFQ2U7FVTTPC4SL2DC4 InChI=1S/C26H29ClN2O4S/c1-32-26(31)21-15-20-25(34-21)23(17-5-3-2-4-6-17)24(18-7-9-19(27)10-8-18)29(20)16-22(30)28-11-13-33-14-12-28/h7-10,15,17H,2-6,11-14,16H2,1H3 11432036
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
636 H5BY87LA65GA5BSUYJFJXSYNB1F1WP InChI=1S/C22H17F6N3O4/c1-2-30-9-13(10-31-19(32)29-20(33)35-31)17-8-16(3-4-18(17)30)34-11-12-5-14(21(23,24)25)7-15(6-12)22(26,27)28/h3-9H,2,10-11H2,1H3,(H,29,32,33) 11432037
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
637 D3LR9539K2NDTFC8PRCD1LPPU68YA3 InChI=1S/C24H25F2N5O3S/c1-15(2)29-13-21(32)31-20-12-16(9-11-27-20)14-35-23-19(4-3-10-28-23)22(33)30-17-5-7-18(8-6-17)34-24(25)26/h3-12,15,24,29H,13-14H2,1-2H3,(H,30,33)(H,27,31,32) 11432038
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
638 KR6CJ4P8B9YYL1XJHV7SF8XG2TY42C InChI=1S/C26H31NO7S/c1-4-35-26-24(34-25(30)20-13-9-6-10-14-20)23(32-15-19-11-7-5-8-12-19)22(27-17(2)28)21(33-26)16-31-18(3)29/h5-14,21-24,26H,4,15-16H2,1-3H3,(H,27,28)/t21-,22+,23+,24-,26+/m1/s1 11432039
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
639 9WKJQ25USWKM7YVSG1RNDJWLHRH6XS InChI=1S/C30H35N3O4/c1-28(2,3)36-26(34)31-25(32-27(35)37-29(4,5)6)33-30(22-16-10-7-11-17-22,23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21H,1-6H3,(H2,31,32,33,34,35) 11432040
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
640 6BH9Y7WNB8HJU72C5MF6NQ7TMCV6KC InChI=1S/C33H31N3O2/c1-21(2)34-19-26(24-14-8-10-16-28(24)34)30-31(27-20-35(22(3)4)29-17-11-9-15-25(27)29)33(38)36(32(30)37)18-23-12-6-5-7-13-23/h5-17,19-22H,18H2,1-4H3 11432041
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
641 JB19S8YFDCFQCQDNGVUVKLW1B9QPFG InChI=1S/C31H39N3O3/c1-23(2)32-21-15-29(16-22-32)37-28-11-9-24(10-12-28)25-13-19-34(20-14-25)31(36)27-7-5-26(6-8-27)30(35)33-17-3-4-18-33/h5-13,23,29H,3-4,14-22H2,1-2H3 11432042
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
642 Y7Z5HN3GC2QRCN6P44L2MS59PLHP4X InChI=1S/C26H39N5O3S/c1-18(2)31-24-7-5-4-6-23(24)25(28-31)26(32)27-19-16-21-8-9-22(17-19)30(21)13-12-29(3)20-10-14-35(33,34)15-11-20/h4-7,18-22H,8-17H2,1-3H3,(H,27,32)/t19?,21-,22+ 11432043
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
643 T82S5AJRBXWQ6SL5DBX2DZ744KULWQ InChI=1S/C25H19Cl3N2O3/c1-33-18-9-4-15(5-10-18)23-24(16-6-11-20(27)21(28)12-16)30-22(29-23)13-19(25(31)32)14-2-7-17(26)8-3-14/h2-12,19H,13H2,1H3,(H,29,30)(H,31,32) 11432044
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
644 DD61WGWRD9WL1QJ2ND67H43YB7KLY2 InChI=1S/C24H28ClN5O5/c1-13(23(33)26-9-10-30(2)3)27-24(34)22-20(14-5-7-15(35-4)8-6-14)21(28-29-22)16-11-17(25)19(32)12-18(16)31/h5-8,11-13,28-29,32H,9-10H2,1-4H3,(H,26,33)(H,27,34)/b21-16-/t13-/m1/s1 11432045
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
645 8ZB4T57MSRYADZ7VYJYVTVHMU7K94C InChI=1S/C25H36ClN7O2/c1-17(34)35-22-11-10-19(16-21(22)26)28-24-29-23(27-18-8-6-4-5-7-9-18)30-25(31-24)33(3)20-12-14-32(2)15-13-20/h10-11,16,18,20H,4-9,12-15H2,1-3H3,(H2,27,28,29,30,31) 11432046
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
646 S9PH5RBKPCSARA6V8TJJKKP46GZKXQ InChI=1S/C11H16N4.C8H12.BF4.Rh/c1-8-5-10(3)14(12-8)7-15-11(4)6-9(2)13-15;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h5-6H,7H2,1-4H3;1-2,7-8H,3-6H2;;/q;;-1;/b;2-1-,8-7-;; 11432047
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
647 S7TY68MFM2PNFUG8Z5W5BKLS688KZM InChI=1S/C12H12Br3Cl3/c13-1-7-10(4-16)8(2-14)12(6-18)9(3-15)11(7)5-17/h1-6H2 11432048
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
648 6TA8T88Z4U7PWAYD2W7UHFXSD9DB2C InChI=1S/C25H19BrF3NO2/c1-3-21-23(15-5-4-6-16(13-15)25(27,28)29)24(32-18-9-7-17(26)8-10-18)20-12-11-19(31-2)14-22(20)30-21/h4-14H,3H2,1-2H3 11432049
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
649 1D6YYDK19517KF3BRN9RSKVUTNXTLC InChI=1S/C27H24BrN3O2/c28-15-7-2-8-16-31-24-12-6-5-11-23(24)30-26(27(31)32)22-17-21(18-29)13-14-25(22)33-19-20-9-3-1-4-10-20/h1,3-6,9-14,17H,2,7-8,15-16,19H2 11432050
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
650 BA4PXUGBAWJLM8HXMXSVWBZK7Z52AJ InChI=1S/C20H25Cl2N5O4S/c1-9-11(21)12(22)13(23-9)16(28)24-10-5-7-27(8-6-10)19-25-14(15(32-19)18(30)31)17(29)26-20(2,3)4/h10,23H,5-8H2,1-4H3,(H,24,28)(H,26,29)(H,30,31) 11432051
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
651 8UM8J2PFQ4Q8UKCBAW1RU9WLXA3P7V InChI=1S/C23H21Cl2N5O2S/c24-16-2-1-3-17(25)21(16)27-23-28-22(31)20(33-23)13-15-4-5-18-19(12-15)30(14-26-18)7-6-29-8-10-32-11-9-29/h1-5,12-14H,6-11H2,(H,27,28,31)/b20-13+ 11432052
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
652 5U44ABXQ5HN98855UGZXNNS6DL6P58 InChI=1S/C25H26O11/c1-12(26)36-25-9-31-21(20-18(28-3)7-19-22(23(20)29-4)35-11-34-19)14(25)8-30-24(25)13-5-16-17(33-10-32-16)6-15(13)27-2/h5-7,14,21,24H,8-11H2,1-4H3/t14-,21+,24?,25-/m1/s1 11432053
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
653 D38NGMXGP7VWQVJDLF5K52Z5662QDY InChI=1S/C24H18N6O5S/c1-36(32,33)22-7-6-14(12-28-22)34-20-10-16-17(30-24(29-16)18-13-26-8-9-27-18)11-21(20)35-19-5-3-2-4-15(19)23(25)31/h2-13H,1H3,(H2,25,31)(H,29,30) 11432054
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
654 HT81WZZPWVPUHUJG6RRNUYF4AJCUMG InChI=1S/C26H30O10/c1-8-36-26(29)18(10-16-13-21(32-4)24(35-7)22(14-16)33-5)17(25(27)28)9-15-11-19(30-2)23(34-6)20(12-15)31-3/h9-14H,8H2,1-7H3,(H,27,28)/b17-9+,18-10+ 11432055
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
655 5NP4HK6XKK9T9SWFLM55449MZP2HLJ InChI=1S/C28H26N2O7/c1-18-24(29-28(37-18)20-5-3-2-4-6-20)17-35-22-10-7-19(8-11-22)16-36-30-23(12-14-27(33)34)21-9-13-25(31)26(32)15-21/h2-11,13,15,30,32H,12,14,16-17H2,1H3,(H,33,34)/b23-21+ 11432056
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
656 PY4LXBAN1U5V3TKCXA7AC86HCHZKJW InChI=1S/C25H24N2O6S/c1-2-32-25(28)18-8-6-17(7-9-18)16-33-24-15-20-5-3-4-19(20)14-23(24)27-26-21-10-12-22(13-11-21)34(29,30)31/h6-15H,2-5,16H2,1H3,(H,29,30,31) 11432058
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
657 FLQBQX5DDL7CZA9C7KHDAQGNKPPPLL InChI=1S/C25H34N4O7/c1-35-22(31)12-14-27-23(32)17-7-9-19(17)28-21(30)11-13-26-24(33)18-8-10-20(18)29-25(34)36-15-16-5-3-2-4-6-16/h2-6,17-20H,7-15H2,1H3,(H,26,33)(H,27,32)(H,28,30)(H,29,34)/t17-,18-,19+,20+/m1/s1 11432059
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
658 NM9G4JXBK5FNXGP5J5QR6WBPYMZRAF InChI=1S/C25H34N4O7/c1-5-34-21(31)15-35-18-8-10-28(11-9-18)20(30)14-29-13-17-12-16(6-7-19(17)23(29)32)22(26)27-24(33)36-25(2,3)4/h6-7,12,18H,5,8-11,13-15H2,1-4H3,(H2,26,27,33) 11432060
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
659 PPW7QP9FGYQ24Z92S3YW1LN4XSVNAT InChI=1S/C32H26N2O4/c1-22-7-9-24(10-8-22)19-31(37)34-29-17-16-27(20-28(29)32(38)26-5-3-2-4-6-26)33-30(36)18-15-23-11-13-25(21-35)14-12-23/h2-18,20-21H,19H2,1H3,(H,33,36)(H,34,37)/b18-15+ 11432061
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
660 BRCD91CNY3LFGMUZQV8CPGLZHSQ7XK InChI=1S/C24H42N2O9/c1-6-7-8-13-34-23(32)35-15-9-10-16(21(30)25-14-15)26-22(31)20(33-5)19(29)18(28)17(27)11-12-24(2,3)4/h11-12,15-20,27-29H,6-10,13-14H2,1-5H3,(H,25,30)(H,26,31)/b12-11+/t15-,16+,17-,18+,19-,20-/m1/s1 11432062
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
661 3J8GLXDZC4TDNAC9Y9GVGZ92D96X69 InChI=1S/C27H38N2O7/c1-7-29(8-2)25-21(27(4,5)6)14-18(15-24(25)35-13-12-34-9-3)22(28-33)17-36-19-10-11-20(26(31)32)23(30)16-19/h10-11,14-16,30,33H,7-9,12-13,17H2,1-6H3,(H,31,32)/b28-22- 11432063
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
662 J1PMW34CKSW1MWUX4W4YAK6KWC66FG InChI=1S/C34H30O4/c1-21-3-17-31(37)29(19-21)34(30-20-22(2)4-18-32(30)38)26-7-5-23(6-8-26)33(24-9-13-27(35)14-10-24)25-11-15-28(36)16-12-25/h3-20,33-38H,1-2H3 11432064
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
663 2MSKXZ1R97BJTB7VMG6LCSH53NXWJP InChI=1S/C33H30N2O3/c36-31-22-21-29(32(27-17-9-3-10-18-27)34-23-25-13-5-1-6-14-25)35(31)30(26-15-7-2-8-16-26)24-38-33(37)28-19-11-4-12-20-28/h1-22,29-30,32,34H,23-24H2/t29-,30+,32+/m1/s1 11432065
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
664 818DLU4P4RJQBY4T5ABP81HWCH3PTB InChI=1S/C28H34N6O3/c1-17(2)24-21-10-9-18(3)15-23(21)32(4)26(35)25(30-24)31-27(36)33-13-11-20(12-14-33)34-16-19-7-5-6-8-22(19)29-28(34)37/h5-10,15,17,20,25H,11-14,16H2,1-4H3,(H,29,37)(H,31,36) 11432066
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
665 FW2BH68PWQYZZD5R6F6YX5NSR1DDBA InChI=1S/C24H34N6O4S/c1-17-15-21(16-18(2)26-17)28-24(32)25-11-14-30-12-9-22(10-13-30)29(4)35(33,34)23-7-5-20(6-8-23)27-19(3)31/h5-8,15-16,22H,9-14H2,1-4H3,(H,27,31)(H2,25,26,28,32) 11432067
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
666 L11VSQCZ4VYU8Y3FSASVP4LY25LG86 InChI=1S/C31H42N2O2Si/c1-31(2,3)36(5,6)35-24-30(29-23-33(29)27-17-19-28(34-4)20-18-27)32(21-25-13-9-7-10-14-25)22-26-15-11-8-12-16-26/h7-20,29-30H,21-24H2,1-6H3/t29-,30-,33?/m0/s1 11432068
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
667 2WFN7WL96CAK2UBL1WJF3ZLJXWXXDD InChI=1S/C32H54O4/c1-19(2)20(3)9-10-21(17-27(35)36)28-24(33)18-32(8)23-11-12-25-29(4,5)26(34)14-15-30(25,6)22(23)13-16-31(28,32)7/h19,21-26,28,33-34H,3,9-18H2,1-2,4-8H3,(H,35,36)/t21-,22?,23?,24-,25?,26-,28+,30-,31-,32+/m1/s1 11432069
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
668 AJ3Y4T464YQ2GMMCTX3WXTNFMQM79V InChI=1S/C38H46/c1-3-5-7-9-11-13-15-31-19-23-35-27-33(28-36(35)24-20-31)17-18-34-29-37-25-21-32(22-26-38(37)30-34)16-14-12-10-8-6-4-2/h19-30H,3-16H2,1-2H3 11432070
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
669 HF4F8FCHKCNFPRFRWS1ZAHXVUQGPAY InChI=1S/C24H18Cl3N3O3/c1-3-33-24(32)19-20(28)17-11-16(12-4-6-13(25)7-5-12)21(29-22(17)30(2)23(19)31)15-9-8-14(26)10-18(15)27/h4-11H,3,28H2,1-2H3 11432071
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
670 X5FNTQQ261ZBANWPMHCX195NDTMG5R InChI=1S/C30H50O4Si/c1-8-9-15-26-17-20-30(34-28(26)23-31-22-25-13-11-10-12-14-25)19-16-24(2)27(33-30)18-21-32-35(6,7)29(3,4)5/h10-14,24,27H,8-9,15-23H2,1-7H3/t24-,27+,30-/m0/s1 11432072
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
671 CKGUB9YJ7LQBGUR7TTLPMBSN816VR1 InChI=1S/C27H27ClN6O2/c1-17(19-7-11-21(28)12-8-19)31-27(35)32-22-13-9-20(10-14-22)24-23(33-26(30)34-25(24)29)16-36-15-18-5-3-2-4-6-18/h2-14,17H,15-16H2,1H3,(H2,31,32,35)(H4,29,30,33,34) 11432073
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
672 FKYNPUG417VFWTVKUQMAJ7MCG7V5VZ InChI=1S/C25H30N4O3S.ClH/c1-28(23-9-3-2-4-10-23)25(30)29(18-19-11-14-22(26)15-12-19)27-33(31,32)24-16-13-20-7-5-6-8-21(20)17-24;/h5-8,11-17,23,27H,2-4,9-10,18,26H2,1H3;1H 11432074
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
673 FKYNPUG417VFWTVKUQM94XWQRQJ7VT InChI=1S/C25H30N4O3S/c1-28(23-9-3-2-4-10-23)25(30)29(18-19-11-14-22(26)15-12-19)27-33(31,32)24-16-13-20-7-5-6-8-21(20)17-24/h5-8,11-17,23,27H,2-4,9-10,18,26H2,1H3 11432075
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
674 949S2YC61Y7RRL426ARLZAPF14ASA5 InChI=1S/C30H35ClN4O/c31-22-15-16-25-28(19-22)35-27-13-5-3-11-24(27)30(25)33-18-7-1-6-17-32-29(36)14-8-9-21-20-34-26-12-4-2-10-23(21)26/h2,4,10,12,15-16,19-20,34H,1,3,5-9,11,13-14,17-18H2,(H,32,36)(H,33,35) 11432076
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
675 VMG8LNFJ4UQ3FNNJ44XXZ14FYVFPAV InChI=1S/C24H20Cl2N2O6/c1-31-20-10-17(12-28-23(29)27-24(30)34-28)11-21(32-13-15-4-2-6-18(25)8-15)22(20)33-14-16-5-3-7-19(26)9-16/h2-11H,12-14H2,1H3,(H,27,29,30) 11432077
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
676 RLDTPJ81MYF9GLKPBMLDGV4GYHY84L InChI=1S/C22H16Cl2N4O4S/c1-22(2,20-25-15(10-33-20)11-6-4-3-5-7-11)16-13(23)8-12(9-14(16)24)28-21(32)26-18(29)17(27-28)19(30)31/h3-10H,1-2H3,(H,30,31)(H,26,29,32) 11432078
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
677 YJH56AFSU36TUST5ZP7JKCGVUS792Y InChI=1S/C19H24N2O5S2Se/c1-4-25-18(24)14(10-17(23)26-20(2)19(27)28-3)21-15(22)11-16(21)29-12-13-8-6-5-7-9-13/h5-9,14,16H,4,10-12H2,1-3H3 11432079
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
678 RJYFBFDA8NZNNSBZA98MC59KR3RV3W InChI=1S/C21H29NO11S/c1-9(24)22-12-14(26)13(25)11(7-23)32-21(12)34-18-15(27)16(28)20(33-17(18)19(29)30)31-8-10-5-3-2-4-6-10/h2-6,11-18,20-21,23,25-28H,7-8H2,1H3,(H,22,24)(H,29,30)/t11-,12-,13+,14-,15-,16-,17+,18+,20-,21+/m1/s1 11432080
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
679 K5Z5S4R7XL98QFR9BL9BDG3941UG3W InChI=1S/C27H21NO7S/c29-25(18-10-4-1-5-11-18)32-16-21-22(34-26(30)19-12-6-2-7-13-19)23(24(33-21)28-17-36)35-27(31)20-14-8-3-9-15-20/h1-15,21-24H,16H2/t21-,22+,23-,24-/m1/s1 11432081
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
680 BBN4PL5UH99FVFLBBKHAMDW2CQ9DXV InChI=1S/C26H33NO9/c1-13(29)35-16-10-25(2)15(6-7-17(25)30)19-21(16)26(3)18(12-34-4)36-24(33)14(11-27-8-5-9-28)20(26)23(32)22(19)31/h11,15-16,18,27-28,32H,5-10,12H2,1-4H3/b14-11-/t15-,16+,18+,25-,26-/m0/s1 11432082
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
681 JD6Y48N4BB8R1DLR7BZJXT323N24PX InChI=1S/C27H38NO6P/c1-2-3-4-5-6-7-10-22-13-15-23(16-14-22)17-18-27(20-29,21-34-35(31,32)33)28-19-24-11-8-9-12-25(24)26(28)30/h8-9,11-16,29H,2-7,10,17-21H2,1H3,(H2,31,32,33)/t27-/m1/s1 11432083
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
682 Q1NAQLWNLSNBF3UL9JYMS6LDNC3W1F InChI=1S/C32H29N3O3/c36-26-14-28(27-10-11-31(38)35-29(27)15-26)30(37)20-34-32(16-21-5-2-1-3-6-21)17-23-9-8-22(13-25(23)18-32)24-7-4-12-33-19-24/h1-15,19,30,34,36-37H,16-18,20H2,(H,35,38)/t30-,32?/m0/s1 11432084
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
683 53WLF23V5542QHW6HAZF94WR3RQC8U InChI=1S/C28H33N5O4/c1-18(34)16-33-9-7-32(8-10-33)11-12-36-27-15-25-23(14-26(27)35-4)28(30-17-29-25)37-21-5-6-24-22(13-21)19(2)20(3)31-24/h5-6,13-15,17,31H,7-12,16H2,1-4H3 11432085
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
684 L2US2FVGQ71A17JK7ZL6167ACTCXHQ InChI=1S/C27H29N5O3S/c1-19(26(33)29-17-20-7-5-4-6-8-20)36-27-31-30-25(18-28-21-9-13-23(34-2)14-10-21)32(27)22-11-15-24(35-3)16-12-22/h4-16,19,28H,17-18H2,1-3H3,(H,29,33) 11432086
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
685 YMFZ21QRFL4S5YHVJ8T3G3JMMMKAK8 InChI=1S/C20H33N3O8SSi/c1-8-29-32(27,28)11-13-20(26)14(9-21-13)30-17(15(20)31-33(6,7)19(3,4)5)23-10-12(2)16(24)22-18(23)25/h10-11,14-15,17,21,26H,8-9H2,1-7H3,(H,22,24,25)/b13-11+/t14-,15+,17-,20-/m1/s1 11432087
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
686 JQPVJ4YK79NDFCFJD4NGKXYC283A8P InChI=1S/C20H33N3O8SSi/c1-8-28-19-11-32(26,27)31-20(19)13(9-21-19)29-16(14(20)30-33(6,7)18(3,4)5)23-10-12(2)15(24)22-17(23)25/h10,13-14,16,21H,8-9,11H2,1-7H3,(H,22,24,25)/t13-,14?,16-,19-,20-/m1/s1 11432088
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
687 1ZGQ7TAXJ7FAN6YKYZMBDZCAY8B5JQ InChI=1S/C32H41NO4/c1-32-17-16-27-26-15-13-25(37-2)18-22(26)10-14-28(27)31(32)23(19-29(32)35)6-4-3-5-7-30(36)33-20-21-8-11-24(34)12-9-21/h8-9,11-13,15,18,23,27-28,31,34H,3-7,10,14,16-17,19-20H2,1-2H3,(H,33,36)/t23-,27-,28-,31+,32-/m1/s1 11432089
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
688 QBUWYGPJXL8U38MQW8XDP1VGCNQ75H InChI=1S/C32H41NO4/c1-21(2)33-15-7-8-16-36-28-12-10-23(29-19-24(20-37-29)30(34)35)17-25(28)22-9-11-26-27(18-22)32(5,6)14-13-31(26,3)4/h9-12,17-21,33H,7-8,13-16H2,1-6H3,(H,34,35) 11432090
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
689 1DC2CSXU8RD3VRFXQ9H3UTSWJALXPD InChI=1S/C30H41N5O2/c1-21(8-7-15-35-24-10-6-5-9-23(24)25(36)13-14-28(35)37)33-16-18-34(19-17-33)27-20-26(30(2,3)4)31-29(32-27)22-11-12-22/h5-6,9-10,20-22H,7-8,11-19H2,1-4H3 11432091
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
690 J873VNVJW3KU63JV49VXARGM8UR6QL InChI=1S/C33H37N5/c1-38(2)31-22-32(36-30-15-9-7-13-28(30)31)35-25-18-16-24(17-19-25)34-21-20-27-26-12-6-8-14-29(26)37-33(27)23-10-4-3-5-11-23/h3-15,22,24-25,34,37H,16-21H2,1-2H3,(H,35,36) 11432092
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
691 4SWFG9Y93Z9TWM8757XTPSMB1ZZUQQ InChI=1S/C29H49N3O4/c1-20(2)32(18-26(33)19-36-3)28(35)31-10-6-25(7-11-31)24-4-8-30(9-5-24)27(34)29-15-21-12-22(16-29)14-23(13-21)17-29/h20-26,33H,4-19H2,1-3H3 11432093
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
692 79YTC5SXZX1RMRJ7UYMF2KHKCWQ16H InChI=1S/C21H17ClF3NO4S2/c22-15-7-5-12(10-14(15)21(23,24)25)16-8-6-13(30-16)11-17-19(29)26(20(31)32-17)9-3-1-2-4-18(27)28/h5-8,10-11H,1-4,9H2,(H,27,28)/b17-11- 11432094
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
693 DUX3GX1X27J7D4UNJY6QUW1PDBPST2 InChI=1S/C36H30BP/c1-7-19-31(20-8-1)37(32-21-9-2-10-22-32,33-23-11-3-12-24-33)38(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H 11432095
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
694 P1A4SQ4RHK8DH82UUBWA34SMPKN8V2 InChI=1S/C20H18N6O3.C2HF3O2/c1-10-14-9-13(29-3)5-7-16(14)23-19(21-10)26-20-24-17-6-4-12(22-11(2)27)8-15(17)18(28)25-20;3-2(4,5)1(6)7/h4-9H,1-3H3,(H,22,27)(H2,21,23,24,25,26,28);(H,6,7) 11432096
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
695 P1A4SQ4RHK8DH82UUBW8AWCYZP2XSR InChI=1S/C20H18N6O3/c1-10-14-9-13(29-3)5-7-16(14)23-19(21-10)26-20-24-17-6-4-12(22-11(2)27)8-15(17)18(28)25-20/h4-9H,1-3H3,(H,22,27)(H2,21,23,24,25,26,28) 11432097
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
696 NFTYV2UNDB4Y826FN9NF8W1CB2HTUJ InChI=1S/C22H32O13/c1-30-11-6-10(7-12(31-2)15(11)24)4-3-5-32-21-20(29)18(27)17(26)14(35-21)9-33-22-19(28)16(25)13(8-23)34-22/h3-4,6-7,13-14,16-29H,5,8-9H2,1-2H3/b4-3+/t13-,14-,16-,17-,18+,19-,20-,21-,22-/m1/s1 11432098
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
697 73RB82S4ZXHVTA4UG38QDAT1AS29VF InChI=1S/C27H35Cl2N3O2/c1-20(2)19-34-24-9-4-3-6-21(24)18-31-14-10-27(11-15-31)12-16-32(17-13-27)26(33)30-25-22(28)7-5-8-23(25)29/h3-9,20H,10-19H2,1-2H3,(H,30,33) 11432099
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
698 CL1BYAK9B5XQSVXK6LZGBPDQAQMJ3W InChI=1S/C27H35Cl2N3O2/c1-20(2)19-34-25-6-4-3-5-21(25)18-31-11-7-27(8-12-31)9-13-32(14-10-27)26(33)30-24-16-22(28)15-23(29)17-24/h3-6,15-17,20H,7-14,18-19H2,1-2H3,(H,30,33) 11432100
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
699 DBP85VCXWDCSHWAKQSSGH2VFCA387H InChI=1S/C28H42NO2.BrH/c1-27(2,3)24-15-11-22(12-16-24)20-29(7,8)19-9-10-26(30)31-21-23-13-17-25(18-14-23)28(4,5)6;/h11-18H,9-10,19-21H2,1-8H3;1H/q+1;/p-1 11432101
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
700 DBP85VCXWDCSHWAKQSSLLYB55ZDYKJ InChI=1S/C28H42NO2/c1-27(2,3)24-15-11-22(12-16-24)20-29(7,8)19-9-10-26(30)31-21-23-13-17-25(18-14-23)28(4,5)6/h11-18H,9-10,19-21H2,1-8H3/q+1 11432102
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
701 JMZ6GV28TFQM4TASQDVZ4F19UL3VNV InChI=1S/C26H32O8S/c1-12(2)35-11-14-20-23(30)22(29)19-15-7-8-17(28)25(15,4)9-16(33-13(3)27)21(19)26(20,5)18(10-32-6)34-24(14)31/h11-12,15-16,18,30H,7-10H2,1-6H3/b14-11-/t15-,16+,18+,25-,26-/m0/s1 11432103
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
702 7VSCAA9DTJMTU3CYK5VDMQHRW3DLFL InChI=1S/C31H36O6/c1-3-26-27(32)29(34-19-23-13-7-4-8-14-23)31(36-21-25-17-11-6-12-18-25)30(28(26)37-22-33-2)35-20-24-15-9-5-10-16-24/h3-18,26-32H,1,19-22H2,2H3/t26-,27-,28+,29-,30+,31+/m0/s1 11432104
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
703 YDM8BZ4DD27NDHMTMS83J4TUULHRCJ InChI=1S/C31H36O6/c1-31(2)29(32)26-28(35-20-24-16-10-5-11-17-24)27(34-19-23-14-8-4-9-15-23)25(36-30(26)37-31)21-33-18-22-12-6-3-7-13-22/h3-17,25-30,32H,18-21H2,1-2H3/t25-,26-,27-,28-,29?,30+/m1/s1 11432105
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
704 Z98CLXN6SAZYJM5RAR95PAZD8753XD InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18?,19-,20+,21? 11432106
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
705 49TDY2M6G6X13U9LZV31QAA897NBWL InChI=1S/C32H40O5/c1-31-13-11-26-25-10-8-24(36-19-21-5-3-2-4-6-21)17-22(25)7-9-27(26)28(31)12-14-32(31,33)23-18-29(37-20-23)30-34-15-16-35-30/h2-6,12,14,18,20,22,24-28,30,33H,7-11,13,15-17,19H2,1H3/t22?,24?,25-,26+,27+,28-,31-,32+/m0/s1 11432107
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
706 6T9JXWW3JBU3TQ8QXU4CY8P3UC456X InChI=1S/C24H32N4O4S2/c1-18-4-3-5-22(14-18)34(30,31)25-8-9-27-10-12-28(13-11-27)16-20(29)17-32-21-6-7-24-23(15-21)26-19(2)33-24/h3-7,14-15,20,25,29H,8-13,16-17H2,1-2H3/t20-/m1/s1 11432108
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
707 YUGGPJH3FLT3KP2A3YBB6Z4XPJ58N7 InChI=1S/C29H40N6O2/c1-4-17-35-28(36)26-27(34(29(35)37)18-16-22-12-14-24(30)15-13-22)31-25(21-23-10-8-7-9-11-23)33(26)20-19-32(5-2)6-3/h7-15,26-27H,4-6,16-21,30H2,1-3H3 11432109
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
708 J24ZVRVHLR8CNPV936TQSLSLXMQ4XJ InChI=1S/C30H48O6/c1-18(12-14-28(4,33)29(5,34)26(32)36-7)22-10-11-23-20(9-8-13-27(22,23)3)15-25(35-6)30-17-21(30)16-24(31)19(30)2/h15,18,21-25,31,33-34H,2,8-14,16-17H2,1,3-7H3/b20-15+/t18-,21-,22-,23+,24?,25-,27-,28?,29?,30-/m1/s1 11432110
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
709 1XKSRQWKRS6X83SQA4BQ1U6CK12M8H InChI=1S/C39H36/c1-2-3-4-5-6-7-8-9-26-35-36-31-22-14-10-18-27(31)29-20-12-16-24-33(29)38(36)39-34-25-17-13-21-30(34)28-19-11-15-23-32(28)37(35)39/h2,10-25,35H,1,3-9,26H2 11432112
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
710 6RW9KP7YZY1R7HKCVLGGQ893MUMFJN InChI=1S/C31H40O4Si/c1-24(21-29(32)33)30(34-23-26-15-9-6-10-16-26)25(2)22-35-36(31(3,4)5,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,24-25,30H,21-23H2,1-5H3,(H,32,33)/t24-,25+,30-/m0/s1 11432113
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
711 D8G3JXJ9XTJB31U4TH8NLTP8VCR1FW InChI=1S/C29H48O5Si/c1-9-17-33-25-13-14-29(34-35(10-2,11-3)12-4)16-15-28(7)21(20(5)6)19-24(30)22(28)18-23(29)26(25)27(31)32-8/h9,18,20-21,24-25,30H,1,10-17,19H2,2-8H3/t21-,24+,25+,28-,29-/m1/s1 11432114
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
712 X2MK1VAFPHLWP5QJ7X91VZLASQRPWV InChI=1S/C25H23ClF2N2O5/c1-35-22-8-5-15(25(34)30(9-11-31)10-12-32)13-18(22)24(33)17-7-6-16(14-19(17)26)29-23-20(27)3-2-4-21(23)28/h2-8,13-14,29,31-32H,9-12H2,1H3 11432115
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
713 WC4S2H6N4PMRYFY86YA2735J15D6WJ InChI=1S/C14H7Cl2F9N4S/c15-6-1-5(30(21,22,23,24)25)2-7(16)10(6)29-11(27)9(8(3-26)28-29)13(12(17)18)4-14(13,19)20/h1-2,12H,4,27H2 11432116
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
714 U3LYW8GX156XFR4D5F5DQ5QR4HPNPK InChI=1S/C16H15F6N5O.H3O4P/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-5(2,3)4/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4)/t9-;/m0./s1 11432117
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
715 U3LYW8GX156XFR4D5F5CY5V37J42V7 InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m0/s1 11432118
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
716 41SXQX8W2CW6F2859JAM6RDKY8CG6X InChI=1S/C21H21BrN4O4S/c1-13-11-30-12-14(2)26(13)21(27)16-7-6-15(22)10-18(16)25-31(28,29)19-5-3-4-17-20(19)24-9-8-23-17/h3-10,13-14,25H,11-12H2,1-2H3 11432119
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
717 RDR692QYFCTHSX6DNVUZ1UWSSJG6FF InChI=1S/C26H30F3N3O4/c1-14(2)11-18-23(33)30-21(17-12-15-7-5-6-8-16(15)13-17)24(34)32(18)22(25(35)31(3)4)19-9-10-20(36-19)26(27,28)29/h5-10,14,17-18,21-22H,11-13H2,1-4H3,(H,30,33)/t18-,21-,22-/m1/s1 11432120
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
718 HPHLWHWMTXAX715P3HX27ZWBDWPQDJ InChI=1S/C11H12Cl3IO6S/c1-19-8(17)10(9(18)20-2)4-5(15)6(22-10)3-7(16)21-11(12,13)14/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1 11432121
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
719 H35MZFFQ2SNLJ3B9CXBVYDPR32ZMYH InChI=1S/C30H19N9/c31-17-20(21-9-5-11-25(38-21)29-15-27(34-18-36-29)23-7-1-3-13-32-23)22-10-6-12-26(39-22)30-16-28(35-19-37-30)24-8-2-4-14-33-24/h1-16,18-19,38H/b21-20- 11432122
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
720 2CDS22V1S1DQARUN96CAW5BAHDTCBC InChI=1S/C30H27N5O3/c1-18-25-27(20-16-23(36-3)28(38-5)24(17-20)37-4)26-19(2)33-35(22-14-10-7-11-15-22)30(26)31-29(25)34(32-18)21-12-8-6-9-13-21/h6-17H,1-5H3 11432123
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
721 JZXT69HSBRTR4LGMHA2BZ6DZ54M7FX InChI=1S/C22H27N5O3.CH4O3S/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18;1-5(2,3)4/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29);1H3,(H,2,3,4) 11432124
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
722 YPA88MMR9W1NZKB3VNBVBUUGGVKC87 InChI=1S/C29H23N5O2S/c1-19-10-14-21(15-11-19)30-29-33(22-16-12-20(2)13-17-22)28-27(37-29)26(31-25-9-5-6-18-32(25)28)23-7-3-4-8-24(23)34(35)36/h3-18,26H,1-2H3 11432125
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
723 HB2NNRLR3HUYRC56SS2LP6BZ1Q7A5A InChI=1S/C28H31N3O4S/c32-27(23-9-3-1-4-10-23)35-22-21-34-20-19-30-15-17-31(18-16-30)28(33)29-25-13-7-8-14-26(25)36-24-11-5-2-6-12-24/h1-14H,15-22H2,(H,29,33) 11432126
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
724 W5LQNMUVS3DK9V87XKQ3KVSBRA28QF InChI=1S/C30H39N3O4/c1-29(2)14-24-15-30(3,18-29)19-33(24)28(35)20-6-8-23(9-7-20)31-27(34)17-32-11-10-21-12-25(36-4)26(37-5)13-22(21)16-32/h6-9,12-13,24H,10-11,14-19H2,1-5H3,(H,31,34) 11432127
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
725 BCVDHWVA8ZVZ3SJ84WVSF441CKZTNH InChI=1S/C32H43NO4/c1-3-5-7-8-9-10-11-13-14-27-16-18-28(19-17-27)24-33(31(34)15-12-6-4-2)25-29-20-22-30(23-21-29)37-26-32(35)36/h16-23H,3-12,15,24-26H2,1-2H3,(H,35,36) 11432128
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
726 MZ2U9HX8SY7BQFU9RJ7VALDX893LMJ InChI=1S/C24H49BrO2Si2/c1-14-23(26-28(17(2)3,18(4)5)19(6)7)24(15-16-25)27-29(20(8)9,21(10)11)22(12)13/h1,17-24H,15-16H2,2-13H3/t23-,24-/m0/s1 11432129
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
727 UAG7N52V5YC1YF5QTJRXVAAAS448K2 InChI=1S/C26H36ClN3O3S/c1-18(2)17-30(34(32,33)24-8-6-20-15-22(27)7-5-21(20)16-24)25-11-14-29(26(25)31)23-9-12-28(13-10-23)19(3)4/h5-8,15-16,18-19,23,25H,9-14,17H2,1-4H3/t25-/m0/s1 11432130
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
728 BMVMDZGFKBLS9Q1W9DHR9M2C2MGAKY InChI=1S/C18H22Br2N2O5/c19-15-3-1-5-17(21-15)26-13-11-24-9-7-23-8-10-25-12-14-27-18-6-2-4-16(20)22-18/h1-6H,7-14H2 11432131
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
729 JFNU9Q5MT2RDKJH1QKR87QM2SC96SX InChI=1S/C20H31N2O5.HI/c1-4-7-13-22(5-2,6-3)15-19(23)16-27-20(24)12-11-17-9-8-10-18(14-17)21(25)26;/h8-12,14,19,23H,4-7,13,15-16H2,1-3H3;1H/q+1;/p-1/b12-11+; 11432132
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
730 JFNU9Q5MT2RDKJH1QKRAJKWMKTFMS6 InChI=1S/C20H31N2O5/c1-4-7-13-22(5-2,6-3)15-19(23)16-27-20(24)12-11-17-9-8-10-18(14-17)21(25)26/h8-12,14,19,23H,4-7,13,15-16H2,1-3H3/q+1/b12-11+ 11432133
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
731 UQ94NDL6S1LNTUFMUD1F4LJF1DCWUG InChI=1S/C23H18F4N4O3S/c1-3-20-30-31-22(35-20)29-21(32)14(11-28)8-13-4-7-18(19(9-13)33-2)34-12-15-10-16(24)5-6-17(15)23(25,26)27/h4-10H,3,12H2,1-2H3,(H,29,31,32)/b14-8+ 11432134
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
732 613717AAVFNW7V893WM8CLJUAMWAZB InChI=1S/C26H25F3O5S/c1-25-14-13-20-19-10-8-18(33-24(30)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)34-35(31,32)26(27,28)29/h2-6,8,10,12,15,20-22H,7,9,11,13-14H2,1H3/t20-,21-,22+,25+/m1/s1 11432135
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
733 G1MS3HPZ3M2GZ69H3T8J7JJ65YKQ6Y InChI=1S/C27H30N4O6/c1-16(2)24(30-23(32)14-31-22(15-37-27(31)36)17-8-4-3-5-9-17)25(33)29-21(26(34)35)12-18-13-28-20-11-7-6-10-19(18)20/h3-11,13,16,21-22,24,28H,12,14-15H2,1-2H3,(H,29,33)(H,30,32)(H,34,35)/t21-,22?,24-/m0/s1 11432136
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
734 HPH46PK4WYYD6GSWLKASDU2JDW4R2Q InChI=1S/C25H33F3N6O2/c1-16(2)24(23(35)34-14-18-12-19(25(26,27)28)3-4-21(18)36-15-34)8-5-20(13-24)33-9-6-17(7-10-33)11-22-29-31-32-30-22/h3-4,12,16-17,20H,5-11,13-15H2,1-2H3,(H,29,30,31,32)/t20-,24+/m1/s1 11432137
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
735 1LQD1AU8P9VS5W5KS79YBZY8MKSX9C InChI=1S/C30H34O7/c1-9-27(5,6)35-19-14-21(34-17(4)31)24-22(15-19)36-30-20(25(24)32)12-18-13-23(30)28(7,8)37-29(30,26(18)33)11-10-16(2)3/h9-10,12,14-15,18,23H,1,11,13H2,2-8H3/t18-,23+,29+,30-/m1/s1 11432138
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
736 TK7R9X537B9VDNNZL6D4JA27H7ZNJF InChI=1S/C34H26N4O/c1-23(39)35-28-19-17-25(18-20-28)30-22-32(27-15-9-4-10-16-27)37-34(30)38-33-29(24-11-5-2-6-12-24)21-31(36-33)26-13-7-3-8-14-26/h2-22,37H,1H3,(H,35,39)/b38-33- 11432139
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
737 DFUL22JJTP9US53LUSDC4X853H5LHR InChI=1S/C29H30N8O/c1-36-26-10-6-5-9-25(26)30-29(36)37(24-17-15-22(16-18-24)21-7-3-2-4-8-21)19-20-11-13-23(14-12-20)27(38)31-28-32-34-35-33-28/h5-6,9-18,21H,2-4,7-8,19H2,1H3,(H2,31,32,33,34,35,38) 11432140
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
738 SYXBFJTN24WR25M87FWM4LVLLASF56 InChI=1S/C27H30N4O4S/c1-3-5-13-27(14-6-4-2)20-10-8-7-9-19(20)24(32)23(25(27)33)26-30-21-12-11-18(29-16-15-28)17-22(21)36(34,35)31-26/h7-12,17,23,29H,3-6,13-14,16H2,1-2H3,(H,30,31) 11432141
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
739 HTS7NXA5SMGVNJURJGWT7K3HUKN2RU InChI=1S/C27H30N4O4S/c1-4-30(5-2)36(33,34)23-15-13-20(14-16-23)19-31-25-12-7-6-11-24(25)27(29-31)28-26(32)18-21-9-8-10-22(17-21)35-3/h6-17H,4-5,18-19H2,1-3H3,(H,28,29,32) 11432142
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
740 4VPSHFAXF46QX6KACD1P9WWFXUUU4X InChI=1S/C28H42O8/c1-15-11-19(30)28-23(36-28)22-16(2)18(34-17(3)29)12-20(35-24(4,5)6)26(22,9)13-21(33-14-32-10)27(15,31)25(28,7)8/h11,18,20-23,31H,2,12-14H2,1,3-10H3/t18-,20-,21+,22+,23+,26+,27-,28+/m0/s1 11432143
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
741 L344NMP5FYNW159KVLTQFKTB5Q6TVL InChI=1S/C31H36F2N2O2/c1-30(2,3)19-21-8-7-11-24(14-21)31(12-13-31)34-20-28(36)27(17-22-15-25(32)18-26(33)16-22)35-29(37)23-9-5-4-6-10-23/h4-11,14-16,18,27-28,34,36H,12-13,17,19-20H2,1-3H3,(H,35,37)/t27-,28-/m1/s1 11432144
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
742 5YFGVZ54WMW1WCAWVNBW4HBG6W6WUT InChI=1S/C33H34N2O3/c1-2-26-22-34-17-16-33(31(34)19-27(26)15-18-36)29-14-13-28(38-23-25-11-7-4-8-12-25)20-30(29)35(32(33)37)21-24-9-5-3-6-10-24/h2-14,18,20,26-27,31H,1,15-17,19,21-23H2/t26-,27-,31-,33-/m0/s1 11432145
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
743 N8RV716HPA5UJMLMNG1UC8QA6YBZRL InChI=1S/C29H38N4O4/c1-18(19-10-12-20(13-11-19)25(34)31-26(35)27(36)37)33(22-16-14-21(15-17-22)29(2,3)4)28-30-23-8-6-7-9-24(23)32(28)5/h6-13,18,21-22,26,35H,14-17H2,1-5H3,(H,31,34)(H,36,37) 11432146
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
744 VJQDU7VKKLC47732A6XKUTJXQ4T443 InChI=1S/C32H34N4O2/c1-23-12-11-17-26(20-23)30(37)28-18-9-10-19-36(28)31(38)27-21-33-32(34-29(27)25-15-7-4-8-16-25)35(2)22-24-13-5-3-6-14-24/h3-8,11-17,20-21,28,30,37H,9-10,18-19,22H2,1-2H3 11432147
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
745 VMP4L16F2PD6K3GCNK2KWTFCYKB221 InChI=1S/C22H35FN8O3Si/c1-14(2)19(32)28-21-27-18-17(20(33)29-21)25-13-31(18)12-16(23)15(8-10-26-30-24)9-11-34-35(6,7)22(3,4)5/h13-14H,8-12H2,1-7H3,(H2,27,28,29,32,33)/b16-15- 11432148
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
746 5Z9VG8USZG3VL3M9592FC2G9D896C1 InChI=1S/C34H38N2O2/c1-23-18-19-28(34(2,3)25-14-8-5-9-15-25)30(22-23)38-33(37)36-21-20-27-26-16-10-11-17-29(26)35-31(27)32(36)24-12-6-4-7-13-24/h4-17,23,28,30,32,35H,18-22H2,1-3H3/t23-,28-,30-,32+/m1/s1 11432149
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
747 UDBCUYAD7YM9TXX676BQM5NN57P3ZD InChI=1S/C32H26O2S2/c33-30-29(28(24-17-9-3-10-18-24)25-19-11-4-12-20-25)27(31-35-32(30)36(31)34)21-26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-21,26,28-29,31-32H/b27-21+/t29?,31-,32+,36?/m0/s1 11432150
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
748 9R32Y5HFC97HRMCFZTRJSKPSQYF6ZS InChI=1S/C10H9Br4N3O/c1-3(18)2-15-10-16-8-6(13)4(11)5(12)7(14)9(8)17-10/h3,18H,2H2,1H3,(H2,15,16,17) 11432151
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
749 STUJVZHV9K9ZD9SUWDRTKFGW6ZCA2F InChI=1S/C21H24N3O6P3/c1-25-31(28-19-13-7-4-8-14-19)22-32(26-2,29-20-15-9-5-10-16-20)24-33(23-31,27-3)30-21-17-11-6-12-18-21/h4-18H,1-3H3 11432152
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
750 VTXRSHNVDDXW5CFU5WUFKWF3R1R5NA InChI=1S/C20H22BrF3N2O3S/c1-26-7-6-13(11-26)29-16-8-12(4-5-14(16)20(22,23)24)25-30-19-10-18(28-3)17(27-2)9-15(19)21/h4-5,8-10,13,25H,6-7,11H2,1-3H3 11432153
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
751 QDU5U82K6U8ZFN6QGNLWQFMDPA133Y InChI=1S/C28H31BrN2O2/c1-18(2)20-11-13-22(14-12-20)28-30-26-25(29)23(19(3)21-9-7-6-8-10-21)17-24(33-5)27(26)31(28)15-16-32-4/h6-14,17-19H,15-16H2,1-5H3 11432154
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
752 KTNYGYP9FKTCY3VPMHM1FRUGAYDTHS InChI=1S/C27H30FN5O4/c1-19(34)30-17-23-18-33(27(36)37-23)22-10-11-25(24(28)16-22)31-12-14-32(15-13-31)26(35)5-3-2-4-20-6-8-21(29)9-7-20/h6-11,16,23H,3,5,12-15,17-18,29H2,1H3,(H,30,34)/t23-/m0/s1 11432155
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
753 492HTBFUDKBHK878RKUXMJLLVJR7YX InChI=1S/C26H25N3O6S/c1-15-10-19(36(31,32)18-8-9-22(34-3)23(13-18)35-4)12-20-24(15)28-14-21(26(27)30)25(20)29-16-6-5-7-17(11-16)33-2/h5-14H,1-4H3,(H2,27,30)(H,28,29) 11432156
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
754 SF3A4K1V5D877R1UDY1MZBGAYD41NQ InChI=1S/C26H37NO9/c1-25(2)32-18-15-11-17(36-27(15)12-16(28)19(18)33-25)20-21(30-13-14-9-7-6-8-10-14)22-23(24(29-5)31-20)35-26(3,4)34-22/h6-10,15-24,28H,11-13H2,1-5H3/t15-,16-,17-,18-,19+,20-,21-,22+,23+,24+/m1/s1 11432157
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
755 D3H3HMKBCUDJA2ZB9HGDBHJNBGNTPD InChI=1S/C26H37NO9/c1-14(2)27(3)16-9-10-17(27)12-18(11-16)35-25(32)19(15-7-5-4-6-8-15)13-34-22-20(28)23(24(30)31)36-26(33)21(22)29/h4-8,14,16-23,26,28-29,33H,9-13H2,1-3H3/t16-,17+,18?,19?,20-,21+,22-,23-,26+,27?/m0/s1 11432158
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
756 D3H3HMKBCUDJA2ZB9HG3SDF6H3DGHH InChI=1S/C26H37NO9/c1-14(2)27(3)16-9-10-17(27)12-18(11-16)35-25(32)19(15-7-5-4-6-8-15)13-34-22-20(28)23(24(30)31)36-26(33)21(22)29/h4-8,14,16-23,26,28-29,33H,9-13H2,1-3H3/p+1/t16-,17+,18?,19?,20-,21+,22-,23-,26+,27?/m0/s1 11432159
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
757 58KLMX62CMFW8GX1TK69PZ1CFLHQUQ InChI=1S/C25H21N3O5S2/c1-32-22-16-23(33-2)20(24-5-3-14-34-24)15-18(22)8-11-21(29)17-6-9-19(10-7-17)35(30,31)28-25-26-12-4-13-27-25/h3-16H,1-2H3,(H,26,27,28)/b11-8+ 11432160
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
758 JKYWU2RK9Q1DYHQUJFKCQV2U1ZTCDU InChI=1S/C29H29N7O2/c1-34-17-19-35(20-18-34)22-13-11-21(12-14-22)31-28-30-16-15-27(33-28)36-24-8-4-3-7-23(24)32-29(36)38-26-10-6-5-9-25(26)37-2/h3-16H,17-20H2,1-2H3,(H,30,31,33) 11432161
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
759 ZPS957Y3CKRWX6YDLY6D8CC4YGLTGB InChI=1S/C29H37N3O5/c1-19-16-20(8-13-25(19)37-29(5,6)27(34)35)18-30-26(33)24-17-23(31-32(24)14-15-36-7)21-9-11-22(12-10-21)28(2,3)4/h8-13,16-17H,14-15,18H2,1-7H3,(H,30,33)(H,34,35) 11432162
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
760 JSR3VA9X9MYXUQ2TFP83W34KBLHUA8 InChI=1S/C23H37N7O4S/c1-5-8-16(3)14-24-21-27-22(25-15-18-9-7-12-30(18)6-2)29-23(28-21)26-17-10-11-19(34-4)20(13-17)35(31,32)33/h10-11,13,16,18H,5-9,12,14-15H2,1-4H3,(H,31,32,33)(H3,24,25,26,27,28,29) 11432163
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
761 DDQ24WPQ3M7NYSRBV3N9U5J3AA9YJ4 InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h8-9,14-17,20-22,24,29,31H,10-13H2,1-7H3/b9-8+/t15-,16?,17+,20-,21-,22-,24-,27+/m0/s1 11432164
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
762 7LA2SWHDZ3RKAX51L3B9LDZGYF9B6B InChI=1S/C22H41NO6S2Si/c1-9-10-19(23-31(26,27)21-15-11-18(2)12-16-21)13-14-20(17-28-30(6,24)25)29-32(7,8)22(3,4)5/h11-12,15-16,19-20,23H,9-10,13-14,17H2,1-8H3/t19-,20-/m1/s1 11432165
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
763 VBNZCBMA2AAK2Z1B7994NW4V3BHRPK InChI=1S/C20H20Cl2N2O5S.ClH/c1-23-7-9-24(10-8-23)30(27,28)19-11-15(16(21)12-17(19)22)20(26)29-13-18(25)14-5-3-2-4-6-14;/h2-6,11-12H,7-10,13H2,1H3;1H 11432166
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
764 VBNZCBMA2AAK2Z1B799C7QPYWWQAK5 InChI=1S/C20H20Cl2N2O5S/c1-23-7-9-24(10-8-23)30(27,28)19-11-15(16(21)12-17(19)22)20(26)29-13-18(25)14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3 11432167
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
765 WJ2HRDN9PWM973KFDJNH62JJWAKG7P InChI=1S/C21H20ClN5O.C2HF3O2/c22-18-9-3-8-17-19(18)25-21(26-10-4-7-16(24)13-26)27(20(17)28)12-15-6-2-1-5-14(15)11-23;3-2(4,5)1(6)7/h1-3,5-6,8-9,16H,4,7,10,12-13,24H2;(H,6,7) 11432168
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
766 WJ2HRDN9PWM973KFDJN79UBJVW1QRK InChI=1S/C21H20ClN5O/c22-18-9-3-8-17-19(18)25-21(26-10-4-7-16(24)13-26)27(20(17)28)12-15-6-2-1-5-14(15)11-23/h1-3,5-6,8-9,16H,4,7,10,12-13,24H2 11432169
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
767 7ZP6MTGANLUS6R84HJNASNQVG6W2QV InChI=1S/C26H26ClN5O4/c1-17(13-29-24(33)15-34-2)36-23-8-5-7-21-25(23)26(31-16-30-21)32-18-9-10-22(20(27)12-18)35-14-19-6-3-4-11-28-19/h3-12,16-17H,13-15H2,1-2H3,(H,29,33)(H,30,31,32) 11432170
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
768 9NL7CXRJKNG5URDFL9RCCDFRWN6C74 InChI=1S/C26H27ClFN7O/c1-2-13-30-26(25(29)36)11-14-34(15-12-26)24-22-19(16-31-32-24)23(17-7-9-18(28)10-8-17)35(33-22)21-6-4-3-5-20(21)27/h3-10,16,30H,2,11-15H2,1H3,(H2,29,36) 11432171
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
769 YAU4QMHT9N5DF1KYVHX485FHZ85Z7K InChI=1S/C26H27ClFN7O/c1-16(2)31-26(25(29)36)11-13-34(14-12-26)24-22-19(15-30-32-24)23(17-7-9-18(28)10-8-17)35(33-22)21-6-4-3-5-20(21)27/h3-10,15-16,31H,11-14H2,1-2H3,(H2,29,36) 11432172
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
770 5GF89F456HVKVYT4HHAGBJ1U7VJ6AU InChI=1S/C27H26ClN3O3S/c1-2-34-27(33)30-14-13-20-22(17-30)35-26-24(20)25(19-10-6-7-11-21(19)28)29-16-23(32)31(26)15-12-18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3 11432173
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
771 NK84WYJUQTJ9Z4N9HBLNCH2N285KVS InChI=1S/C21H20Br2N2OS/c22-16-10-6-14(7-11-16)21(15-8-12-17(23)13-9-15)19(26)25(20(27)24-21)18-4-2-1-3-5-18/h6-13,18H,1-5H2,(H,24,27) 11432174
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
772 9XJTPB6TXZL8ZGHPLKJQCYHPP84YYA InChI=1S/C35H29BO3/c37-33(28-16-6-1-7-17-28)26-27-36-38-34(29-18-8-2-9-19-29,30-20-10-3-11-21-30)35(39-36,31-22-12-4-13-23-31)32-24-14-5-15-25-32/h1-27,33,37H/b27-26+/t33-/m1/s1 11432175
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
773 KPPHD83QN9B3ZSL6A6NRZPLVBG8WNT InChI=1S/C27H37N3O2.2ClH/c1-32-26-15-7-6-14-25(26)30-20-18-29(19-21-30)17-8-2-3-16-27(31)28-24-13-9-11-22-10-4-5-12-23(22)24;;/h4-7,10,12,14-15,24H,2-3,8-9,11,13,16-21H2,1H3,(H,28,31);2*1H 11432176
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
774 KPPHD83QN9B3ZSL6A6N44CJ2MPMZDV InChI=1S/C27H37N3O2/c1-32-26-15-7-6-14-25(26)30-20-18-29(19-21-30)17-8-2-3-16-27(31)28-24-13-9-11-22-10-4-5-12-23(22)24/h4-7,10,12,14-15,24H,2-3,8-9,11,13,16-21H2,1H3,(H,28,31) 11432177
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
775 C7CDD1XZVQGN2VVZWKPFTHW2AWDHT1 InChI=1S/C20H32N10O6/c1-27-13-15(29(33)34)25-17(27)19(31)23-11-5-9-21-7-3-4-8-22-10-6-12-24-20(32)18-26-16(30(35)36)14-28(18)2/h13-14,21-22H,3-12H2,1-2H3,(H,23,31)(H,24,32) 11432178
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
776 15V3NAUZWUMXHAWT6C3X17PZQCKU9J InChI=1S/C21H28N6O7S/c1-13(24-20(30)34-21(2,3)4)19(29)22-12-18(28)25-14-6-8-16(9-7-14)35(31,32)27-17-10-15(33-5)11-23-26-17/h6-11,13H,12H2,1-5H3,(H,22,29)(H,24,30)(H,25,28)(H,26,27)/t13-/m0/s1 11432179
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
777 YZL4CLBDDMVFTCJSN5RRSDZCMVV3C2 InChI=1S/C23H40O12/c1-2-3-4-5-6-7-8-9-10-15(25)32-12-14-17(27)19(29)21(31)23(34-14)35-22-20(30)18(28)16(26)13(11-24)33-22/h2,13-14,16-24,26-31H,1,3-12H2/t13-,14-,16-,17-,18+,19+,20-,21-,22-,23-/m1/s1 11432180
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
778 FBCWKQUURJU13S8LK5UJJPUPAGZRLQ InChI=1S/C32H28O6/c1-34-30-18-27-25(15-16-36-29(27)19-31(30)35-2)32(33)26-14-13-24(37-20-22-9-5-3-6-10-22)17-28(26)38-21-23-11-7-4-8-12-23/h3-15,17-19H,16,20-21H2,1-2H3 11432181
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
779 Q53QL7PNZW7Z1ML93AMW4JU61UD5F2 InChI=1S/C29H36N2O6/c1-19(30-17-26(34)22-11-12-25(33)23(15-22)18-32)13-20-7-9-21(10-8-20)14-29(35)31-16-24-27(36-2)5-4-6-28(24)37-3/h4-12,15,19,26,30,32-34H,13-14,16-18H2,1-3H3,(H,31,35)/t19-,26+/m1/s1 11432182
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
780 D8WLNHTAG4W4RGFVCWALQS9KHFBU9L InChI=1S/C30H32N6O2/c1-20-14-21(16-24-18-32-34-29(20)24)15-23(26-7-4-5-11-31-26)17-28(37)35-12-9-25(10-13-35)36-19-22-6-2-3-8-27(22)33-30(36)38/h2-8,11,14,16,18,23,25H,9-10,12-13,15,17,19H2,1H3,(H,32,34)(H,33,38) 11432183
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
781 NDL4AAQ8C6HLMQZU2FZW85VTC5XQ73 InChI=1S/C27H32N4O4S/c1-29-17-15-23(16-18-29)30(2)36(34,35)24-13-14-25(27(20-24)31(32)33)28-26(22-11-7-4-8-12-22)19-21-9-5-3-6-10-21/h3-14,20,23,26,28H,15-19H2,1-2H3 11432184
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
782 7SH4DTCX8958C4R9N31882QC2NAWR3 InChI=1S/C26H35F3N4OS/c1-19-11-10-15-31(19)14-8-6-4-5-7-9-16-32-24(35)33(23(34)25(32,2)3)21-13-12-20(18-30)22(17-21)26(27,28)29/h12-13,17,19H,4-11,14-16H2,1-3H3 11432185
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
783 17NC44WSFBXQ26UNY2NBC9WFKKJ697 InChI=1S/C30H40O5Si/c1-21(31)29(32)28-26(20-35-19-22-10-13-24(34-2)14-11-22)23-12-15-27(28)30(33,18-23)16-17-36(3,4)25-8-6-5-7-9-25/h5-17,21,23,26-29,31-33H,18-20H2,1-4H3/b17-16+/t21-,23+,26-,27+,28-,29+,30+/m1/s1 11432186
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
784 DHV9RLCV3AB674N9WZ1PSTTPZ3S2Q8 InChI=1S/C29H40N2O4Si/c1-18(2)36(19(3)4,20(5)6)35-27-21(7)16-25(33-27)23-12-11-13-24-26(23)22(14-15-30)17-31(24)28(32)34-29(8,9)10/h11-13,16-20H,14H2,1-10H3 11432187
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
785 9VUF7ZSBD3H4PZDSCVGZ674HAVDGC2 InChI=1S/C31H44O4Si/c1-20-24-18-25(32)22-16-12-13-17-23(22)27-31(30(24,5)6,19-26(20)35-36(7,8)29(2,3)4)34-28(33-27)21-14-10-9-11-15-21/h9-11,14-17,25-28,32H,12-13,18-19H2,1-8H3/t25-,26-,27-,28-,31+/m0/s1 11432188
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
786 UV4DK26PP4C4P9RZDXLFPX3LCRSMMG InChI=1S/C27H48N2O3SSi/c1-18(2)34(19(3)4,20(5)6)31-16-21(7)12-11-13-27(10,30)26-15-25(29-32-26)22(8)14-24-17-33-23(9)28-24/h14,17-21,26,30H,11-13,15-16H2,1-10H3/b22-14+/t21-,26+,27+/m0/s1 11432189
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
787 ZRL3Z839LMTS95J61VCWCADMB2QTCM InChI=1S/C23H20Cl3N3O2S/c24-15-5-8-17(9-6-15)29(21(30)18-10-7-16(25)13-19(18)26)23-27-20(14-32-23)22(31)28-11-3-1-2-4-12-28/h5-10,13-14H,1-4,11-12H2 11432190
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
788 21LVKUPSSF7YHBB662APKMPBVLN6V5 InChI=1S/C28H28N2O5.ClH/c1-31-17-6-8-19-15(10-17)11-21(16-12-23(33-3)27(35-5)24(13-16)34-4)25-22-14-18(32-2)7-9-20(22)28(29)30-26(19)25;/h6-10,12-14,21H,11H2,1-5H3,(H2,29,30);1H 11432191
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
789 21LVKUPSSF7YHBB662AJ1VG5KJT633 InChI=1S/C28H28N2O5/c1-31-17-6-8-19-15(10-17)11-21(16-12-23(33-3)27(35-5)24(13-16)34-4)25-22-14-18(32-2)7-9-20(22)28(29)30-26(19)25/h6-10,12-14,21H,11H2,1-5H3,(H2,29,30) 11432192
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
790 MUJVBC3G463GKVJS4H79THUCA1N128 InChI=1S/C23H26ClFN4O4S/c1-3-34(30,31)29-14-4-7-16(8-5-14)33-22-11-17-20(12-21(22)32-2)26-13-27-23(17)28-15-6-9-19(25)18(24)10-15/h6,9-14,16,29H,3-5,7-8H2,1-2H3,(H,26,27,28) 11432193
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
791 1RKBLF78ZFB12SZKGFNGVQ95N6DAGT InChI=1S/C26H29ClN6O3/c27-21-12-17(32-25-20-11-18(13-24(28)34)29-14-22(20)30-15-31-25)5-6-23(21)36-19-7-9-33(10-8-19)26(35)16-3-1-2-4-16/h5-6,11-12,14-16,19H,1-4,7-10,13H2,(H2,28,34)(H,30,31,32) 11432194
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
792 WYQAVM8NCZR4VD7V86CSKLRHH12N7K InChI=1S/C21H18Cl2N4O5S/c1-27(2)33(29,30)26-11-4-6-16-13(8-11)18-12(5-7-17(31-3)20(18)32-16)21(28)25-19-14(22)9-24-10-15(19)23/h4-10,26H,1-3H3,(H,24,25,28) 11432195
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
793 K3M9LMT9HBGXKLVZW5Y5ALWUKA2A7V InChI=1S/C24H22BrFN6O/c1-27-11-4-12-28-23(33)21-19(18-5-2-3-6-20(18)25)13-15-14-29-24(32-22(15)31-21)30-17-9-7-16(26)8-10-17/h2-3,5-10,13-14,27H,4,11-12H2,1H3,(H,28,33)(H,29,30,31,32) 11432196
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
794 9UPZXKXN2HYXJNMPA53GMLMC2897DP InChI=1S/C19H33BrN4O7/c1-10(2)14(17(28)30-7)24-16(27)12(8-20)23-13(25)9-21-15(26)11(3)22-18(29)31-19(4,5)6/h10-12,14H,8-9H2,1-7H3,(H,21,26)(H,22,29)(H,23,25)(H,24,27)/t11-,12-,14-/m0/s1 11432197
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
795 T8HLAA3AZADPBVNG8494L83FWU9K8J InChI=1S/C29H27N5O4/c1-3-17-37-27-18-24-25(19-26(27)36-2)30-20-31-28(24)33-13-15-34(16-14-33)29(35)32-21-9-11-23(12-10-21)38-22-7-5-4-6-8-22/h1,4-12,18-20H,13-17H2,2H3,(H,32,35) 11432198
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
796 QA1L46W1D7BZXYVUZDBBBPU5RDVPD8 InChI=1S/C28H30F3N5O/c1-17(2)15-37-16-23-35-25(33-19-10-8-18(9-11-19)27(3,4)5)20-12-13-22(34-26(20)36-23)24-21(28(29,30)31)7-6-14-32-24/h6-14,17H,15-16H2,1-5H3,(H,33,34,35,36) 11432199
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
797 9T3QQDKVTJZJMMA65CB43T1S1T32AN InChI=1S/C23H31N3O6S2/c1-23(2,3)32-22(28)25-17-10-12-26(13-11-17)34(29,30)20-9-8-19(33-20)15-24-21(27)16-6-5-7-18(14-16)31-4/h5-9,14,17H,10-13,15H2,1-4H3,(H,24,27)(H,25,28) 11432200
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
798 VHQUXMDKFVF15ATSAHTUHS7N8HGDZK InChI=1S/C28H35N3O4S/c1-20-8-6-9-21(2)31(20)19-24(30-28(32)23-14-16-25(35-3)17-15-23)18-29-36(33,34)27-13-7-11-22-10-4-5-12-26(22)27/h4-5,7,10-17,20-21,24,29H,6,8-9,18-19H2,1-3H3,(H,30,32)/t20-,21+,24-/m0/s1 11432201
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
799 RRV7X2QXGBFDY2YHTF1GDXQV2GBW1V InChI=1S/C26H43N3O5S/c1-6-29(35(31,32)26-20(2)17-24(33-5)18-21(26)3)15-16-34-19-25(30)28-13-9-23(10-14-28)22-7-11-27(4)12-8-22/h17-18,22-23H,6-16,19H2,1-5H3 11432202
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
800 5P5P312SUK8X6HLPGD5NB2QZWFZ4UX InChI=1S/C27H35NO5Si2/c1-17-16-22-26(35(7,8)15-14-34(22,5)6)18(2)25(17)33-23-13-12-21(32-23)27(29)28-24-19(30-3)10-9-11-20(24)31-4/h9-13,16H,14-15H2,1-8H3,(H,28,29) 11432203
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
801 4FM7HVTYJGKC4X99MBPCGDH2PASYRD InChI=1S/C26H19Cl3N4O/c1-32-15-30-14-23(32)26(29,18-7-9-24(28)31-13-18)17-6-8-22-21(11-17)20(12-25(34)33(22)2)16-4-3-5-19(27)10-16/h3-15H,1-2H3 11432204
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
802 3UR4T1PLFLM8CT732G6GKKV8XA6LHB InChI=1S/C30H59NO3Si/c1-6-8-10-12-13-14-15-16-17-19-20-22-26-24-27(26)30(34-35(3,4)5)28(25-32)31-29(33)23-21-18-11-9-7-2/h28,30,32H,6-25H2,1-5H3,(H,31,33)/t28-,30+/m0/s1 11432205
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
803 3UR4T1PLFLM8CT732G6A3RMM6J1S1X InChI=1S/C30H59NO3Si/c1-6-8-10-12-13-14-15-16-17-19-20-22-26-24-27(26)30(34-35(3,4)5)28(25-32)31-29(33)23-21-18-11-9-7-2/h28,30,32H,6-25H2,1-5H3,(H,31,33)/t28-,30-/m0/s1 11432206
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
804 WJ3Q51BF18M76A1YGT2AB9QSNAKWUS InChI=1S/C28H29ClFN3O3/c1-19(33-27(34)28(2,3)36-26-12-9-23(29)18-32-26)25(22-6-4-5-21(15-22)17-31)16-20-7-10-24(11-8-20)35-14-13-30/h4-12,15,18-19,25H,13-14,16H2,1-3H3,(H,33,34)/t19-,25+/m0/s1 11432207
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
805 1XDZTPVTF5FB9J3UKL1CMBG5CFWT54 InChI=1S/C25H24ClN5O3S/c1-14-21(35-23(27-14)15-5-7-16(26)8-6-15)22(32)28-17-9-11-18(12-10-17)29-24(33)30-20-13-19(34-31-20)25(2,3)4/h5-13H,1-4H3,(H,28,32)(H2,29,30,31,33) 11432208
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
806 DT7Z1DGU4PVA7R6W23AXXN81DJLYRM InChI=1S/C31H40ClNO3/c1-26(2)10-12-31(25(32)36)13-11-30(7)23(19(31)16-26)20(34)14-22-28(5)15-18(17-33)24(35)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3/t19-,21-,23-,28-,29+,30+,31-/m0/s1 11432209
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
807 KJNPGTYAAT9H3PYDTBVSULTP613YSX InChI=1S/C21H12Cl4N4O3/c22-12-4-3-11(15(23)6-12)7-28-8-14(13-2-1-5-26-20(13)28)19(30)21(31)27-18-16(24)9-29(32)10-17(18)25/h1-6,8-10,32H,7H2 11432210
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
808 5S8US9PFF3CPRQRHL7233PJ9GM7XZA InChI=1S/C21H19Br2FN2O2/c1-3-16-12(2)25-20(17-10-14(22)11-18(23)19(17)27)26(21(16)28)8-7-13-5-4-6-15(24)9-13/h4-6,9-11,25H,3,7-8H2,1-2H3/b20-17+ 11432211
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
809 U41VMLGPZC5RXAP76NX42QZZW7ZJ1Z InChI=1S/C24H16F6N2O4/c25-23(26,27)18-8-15(9-19(11-18)24(28,29)30)13-35-20-6-2-5-17(10-20)16-4-1-3-14(7-16)12-32-21(33)31-22(34)36-32/h1-11H,12-13H2,(H,31,33,34) 11432212
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
810 WWTA8K17USCP5RSZBT7K73NFJYZR8K InChI=1S/C20H17Cl2N5OS3/c21-14-7-5-12(10-15(14)22)16-8-6-13(28-16)11-17-19(29)27(20(30)31-17)9-3-1-2-4-18-23-25-26-24-18/h5-8,10-11H,1-4,9H2,(H,23,24,25,26)/b17-11- 11432213
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
811 Z6L1BF1LKANMH16YBLADLXQ3HR2PRW InChI=1S/C26H35N3O3.2ClH/c1-31-21-12-13-22-20(19-21)7-5-8-23(22)27-26(30)11-6-14-28-15-17-29(18-16-28)24-9-3-4-10-25(24)32-2;;/h3-4,9-10,12-13,19,23H,5-8,11,14-18H2,1-2H3,(H,27,30);2*1H 11432214
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
812 Z6L1BF1LKANMH16YBLACTCCTA4YJNW InChI=1S/C26H35N3O3/c1-31-21-12-13-22-20(19-21)7-5-8-23(22)27-26(30)11-6-14-28-15-17-29(18-16-28)24-9-3-4-10-25(24)32-2/h3-4,9-10,12-13,19,23H,5-8,11,14-18H2,1-2H3,(H,27,30) 11432215
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
813 RU94K9PU9J3CC9J5NL7FC9S9CH3G9C InChI=1S/C26H25F3N6O2/c27-26(28,29)20-9-5-4-8-18(20)24(36)35-14-12-34(13-15-35)23-11-10-22(32-33-23)31-25(37)30-21-16-19(21)17-6-2-1-3-7-17/h1-11,19,21H,12-16H2,(H2,30,31,32,37) 11432216
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
814 7B3YX25S2R9MTXLZRWY1T26ZQ2TKGM InChI=1S/C26H38O10/c1-17(2)31-15-19-21-22(36-26(30-4)13-9-8-12-25(26,29-3)35-21)23(24(34-19)33-16-20(27)28)32-14-18-10-6-5-7-11-18/h5-7,10-11,17,19,21-24H,8-9,12-16H2,1-4H3,(H,27,28)/t19-,21-,22+,23+,24+,25+,26+/m1/s1 11432217
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
815 7B3YX25S2R9MTXLZRWYLJVH41FX1T9 InChI=1S/C26H38O10/c1-17(2)31-15-19-21-22(36-26(30-4)13-9-8-12-25(26,29-3)35-21)23(24(34-19)33-16-20(27)28)32-14-18-10-6-5-7-11-18/h5-7,10-11,17,19,21-24H,8-9,12-16H2,1-4H3,(H,27,28)/t19-,21-,22+,23+,24-,25+,26+/m1/s1 11432218
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
816 JGKUQALHAW6GDB3CSL5H57TVC3ZL13 InChI=1S/C30H30N4O4/c1-3-22(18-28(35)36)23-10-8-21(9-11-23)19-34-29(37)26(16-17-31-34)24-12-14-25(15-13-24)32-30(38)33-27-7-5-4-6-20(27)2/h4-17,22H,3,18-19H2,1-2H3,(H,35,36)(H2,32,33,38)/t22-/m1/s1 11432219
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
817 K4K6776M7RYSP4FWDXG25M2W3FUC9F InChI=1S/C29H35FN2O5/c1-4-32-24(15-14-22(33)16-23(34)17-25(35)36)27(19-10-12-20(30)13-11-19)26(18(2)3)28(32)29(37)31-21-8-6-5-7-9-21/h5-13,18,22-23,33-34H,4,14-17H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m1/s1 11432220
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
818 TZKJTT37WTXX9PRTFL4MPAHV4H5J36 InChI=1S/C30H38O7/c1-22(17-19-31)9-8-12-26(35-29(32)24-10-6-5-7-11-24)28-27(36-30(2,3)37-28)18-20-34-21-23-13-15-25(33-4)16-14-23/h5-8,10-17,26-28,31H,9,18-21H2,1-4H3/b12-8+,22-17-/t26-,27-,28-/m0/s1 11432221
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
819 BZA773QQRHJJ7CHWRZ6J6KZA3S6PAQ InChI=1S/C28H34N2O5S/c1-27(2,3)23-15-19(16-24(25(23)31)28(4,5)6)14-22(18-29)36(33,34)21-9-7-8-20(17-21)26(32)30-10-12-35-13-11-30/h7-9,14-17,31H,10-13H2,1-6H3/b22-14+ 11432222
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
820 Z2CS6KY4D22S6VG6D2KS14FTD2244N InChI=1S/C24H34N2O6S2/c1-6-8-13-32-23(27)25-34(29,30)22-21(15-20(33-22)14-17(3)4)19-11-9-18(10-12-19)16-26(5)24(28)31-7-2/h9-12,15,17H,6-8,13-14,16H2,1-5H3,(H,25,27) 11432223
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
821 PBSPAFAH3H1LM6FC593725CJX9SCLY InChI=1S/C27H30N2O4S2/c1-18-7-11-22(12-8-18)34(30,31)28-16-20-5-3-4-6-21-17-29(25-15-24(28)26(20)27(21)25)35(32,33)23-13-9-19(2)10-14-23/h5-14,24-27H,3-4,15-17H2,1-2H3/b20-5-,21-6-/t24-,25+,26-,27+ 11432224
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
822 6AD5YAGDLTU7TSGFW8PZQC1USUZF71 InChI=1S/C28H34O5SSi/c1-28(2,3)35(21-15-9-5-10-16-21,22-17-11-6-12-18-22)32-19-23-24(29)25(30)26(31)27(33-23)34-20-13-7-4-8-14-20/h4-18,23-27,29-31H,19H2,1-3H3/t23-,24+,25+,26-,27+/m1/s1 11432225
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
823 HDD5GUUB4BT39B55CRX5ZKGWLZ78A3 InChI=1S/C20H14BrClNO4PS/c21-13-3-1-12-8-15(5-2-11(12)7-13)23-20(24)19(28(25,26)27)17-10-29-18-6-4-14(22)9-16(17)18/h1-10,19H,(H,23,24)(H2,25,26,27) 11432226
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
824 3TPJP5JQARSFSGDYU4N1R4H3DBUB82 InChI=1S/C22H18Cl3N3O3S/c23-13-3-6-15(7-4-13)28(20(30)17-8-5-14(24)10-18(17)25)22-26-19(12-32-22)21(31)27-9-1-2-16(27)11-29/h3-8,10,12,16,29H,1-2,9,11H2 11432227
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
825 NWZXU86FST3Z5P9YTXDUJKCZYMZHYA InChI=1S/C28H31ClN2O3S/c1-30-13-12-22-15-25(29)27(32)16-24(22)28-23-14-20(8-9-21(23)10-11-26(28)30)18-31(35(2,33)34)17-19-6-4-3-5-7-19/h3-9,14-16,26,28,32H,10-13,17-18H2,1-2H3/t26-,28+/m0/s1 11432228
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
826 K6CWWGSDX96XHFCY4696783QWHR8YU InChI=1S/C24H23BrN4O4/c1-3-13-27-22(31)20-21(29(24(27)32)14-16-7-5-4-6-8-16)26-23(25)28(20)15-19(30)17-9-11-18(33-2)12-10-17/h4-12H,3,13-15H2,1-2H3 11432229
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
827 8SL3PC3368WV6XL7874SX6FL4QKF56 InChI=1S/C27H24Cl2N2O4/c1-30-24(15-18-7-4-3-5-8-18)26(32)31-25(27(33)34-2)16-19-11-13-20(14-12-19)35-17-21-22(28)9-6-10-23(21)29/h3-14,24-25H,15-17H2,2H3,(H,31,32)/t24-,25+/m1/s1 11432230
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
828 2KHJSYNRGAMBNZWDSRRSYLJPBAHJ84 InChI=1S/C27H24Cl2N2O2S/c1-18-25(30-34(32,33)26-8-4-6-19-5-2-3-7-24(19)26)17-31(18)27(20-9-13-22(28)14-10-20)21-11-15-23(29)16-12-21/h2-16,18,25,27,30H,17H2,1H3/t18-,25+/m1/s1 11432231
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
829 Q95LQDGK5R8A92KLGMU8LTCPMVJFN2 InChI=1S/C21H20F3N5O5S/c1-19(2)10-14-13(9-20(19,31-3)32-4)15(16(35-14)17(30)25-18-26-28-29-27-18)33-11-5-7-12(8-6-11)34-21(22,23)24/h5-10H,1-4H3,(H2,25,26,27,28,29,30) 11432232
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
830 8C9RKJUM99TB2TL6UT63SV7TS5PN8A InChI=1S/C29H32Cl2N2O2/c30-27-8-5-20(16-28(27)31)15-23-9-12-33(18-25(23)19-34)26-10-13-32(14-11-26)29(35)24-7-6-21-3-1-2-4-22(21)17-24/h1-8,16-17,23,25-26,34H,9-15,18-19H2/t23-,25+/m1/s1 11432233
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
831 CCRJQ9YPY847GHVZ7M5CN3T5P8LM6W InChI=1S/C21H26FN5O7S/c1-21(2,3)34-20(28)26-9-7-13(8-10-26)33-19-17(27(29)30)18(23-12-24-19)25-16-6-5-14(11-15(16)22)35(4,31)32/h5-6,11-13H,7-10H2,1-4H3,(H,23,24,25) 11432234
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
832 7NMZL2UXNB8ZWAQQJAVFVW195XK6GT InChI=1S/C30H19F2NO3S/c31-23-17-9-7-15-21(23)26(34)25(27(35)22-16-8-10-18-24(22)32)30-33(20-13-5-2-6-14-20)29(36)28(37-30)19-11-3-1-4-12-19/h1-18,25H 11432235
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
833 7NMZL2UXNB8ZWAQQJAV1Z57M7Y68XS InChI=1S/C30H19F2NO3S/c31-23-17-9-7-15-21(23)26(34)25(27(35)22-16-8-10-18-24(22)32)30-33(20-13-5-2-6-14-20)29(36)28(37-30)19-11-3-1-4-12-19/h1-18,25H/p+1 11432236
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
834 J9F3QJPGHBM33QNQ23QUZGF393GKW5 InChI=1S/C28H31F6NO/c1-4-5-25-24-8-6-17-12-21(36-3)7-9-22(17)23(24)10-11-26(25,2)16-35-20-14-18(27(29,30)31)13-19(15-20)28(32,33)34/h7,9,12-16,23-25H,4-6,8,10-11H2,1-3H3/t23-,24-,25+,26-/m1/s1 11432237
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
835 15LM2BHQ8ZMW94B6GHQG2FF9L7NCLA InChI=1S/C24H21F4NO3S2/c1-14-15(6-5-7-17(14)18-13-16(24(26,27)28)9-10-19(18)25)12-20-22(32)29(23(33)34-20)11-4-2-3-8-21(30)31/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,30,31)/b20-12- 11432238
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
836 ASN3HJL9V4VWSVABKMWKG2ZV32PW9S InChI=1S/C27H33N3O7/c1-27(2)36-23-20(15-31)30(26(34)19(28)13-17-9-5-3-6-10-17)22(24(23)37-27)25(33)29-14-21(32)35-16-18-11-7-4-8-12-18/h3-12,19-20,22-24,31H,13-16,28H2,1-2H3,(H,29,33)/t19-,20-,22-,23-,24+/m0/s1 11432239
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
837 2WNLT2T5RA7GCTJUQT1D37WRF1SBGY InChI=1S/C29H30FN7O/c1-20-5-10-24(18-26(20)35-29-32-13-11-25(34-29)23-4-3-12-31-19-23)33-28(38)22-8-6-21(7-9-22)27(30)37-16-14-36(2)15-17-37/h3-13,18-19,27H,14-17H2,1-2H3,(H,33,38)(H,32,34,35) 11432240
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
838 WLHMPBRLGD37RD8D7GN1W5S2C643ZC InChI=1S/C26H33N5O4S/c1-35-24(33)16-29-26(34)19-9-10-22-21(14-19)30-25(31(22)17-18-6-3-2-4-7-18)20(8-5-12-27)15-28-23(32)11-13-36/h2-4,6-7,9-10,14,20,36H,5,8,11-13,15-17,27H2,1H3,(H,28,32)(H,29,34) 11432241
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
839 RZCC5Q95ZPKF7SJVRCFWW1CSU6VYQM InChI=1S/C34H41NO3/c1-31(2)18-8-19-32(3)27(31)17-20-33(4)28(32)16-15-26(34(33)21-29(36)38-22-34)30(37)35-25-13-11-24(12-14-25)23-9-6-5-7-10-23/h5-14,18,26-28H,15-17,19-22H2,1-4H3,(H,35,37)/t26-,27?,28-,32+,33-,34+/m1/s1 11432242
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
840 8CVXW3DXT8WRPVUXJBQ9D6N9D9T8JS InChI=1S/C22H21Cl3N4O2S/c1-27(2)10-11-28(3)21(31)19-13-32-22(26-19)29(16-7-4-14(23)5-8-16)20(30)17-9-6-15(24)12-18(17)25/h4-9,12-13H,10-11H2,1-3H3 11432243
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
841 AWUFRN4SC9NFSKC9XVUH7V93PTDBCS InChI=1S/C30H26ClN3OS/c31-27-17-32-29(34-27)23-13-12-22(35-18-28-33-25-8-4-5-9-26(25)36-28)15-24(23)30(20-6-2-1-3-7-20)16-19-10-11-21(30)14-19/h1-9,12-13,15,17,19,21H,10-11,14,16,18H2,(H,32,34) 11432244
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
842 C9M8YLVTGSKJ3VWZDZUZC6Q8DMCNL6 InChI=1S/C21H20Br2O5/c1-5-26-21(24)18-9-14-17(28-18)10-15(22)20(19(14)23)27-12-6-7-16(25-4)13(8-12)11(2)3/h6-11H,5H2,1-4H3 11432245
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
843 T4P2R55MKAYFP9TZHPPB8QMYNZPUKJ InChI=1S/C13H20NO2.3C4H9.Sn/c1-6-11-9-7-8-10(2)14(11)12(15)16-13(3,4)5;3*1-3-4-2;/h10-11H,7-9H2,2-5H3;3*1,3-4H2,2H3;/t10-,11-;;;;/m0..../s1 11432246
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
844 RT3BCYN4C672RTNGHR7M6F9ZQ1X4UH InChI=1S/C26H25IO3/c27-14-6-2-1-3-7-15-29-22-12-13-23-24(18-22)30-25(26(23)28)17-19-10-11-20-8-4-5-9-21(20)16-19/h4-5,8-13,16-18H,1-3,6-7,14-15H2/b25-17- 11432247
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
845 5ZDYB4C8PJXLRLAJJ7W8BC6JTJURJ4 InChI=1S/C18H10F6N2O5S2/c19-17(20,21)11-1-5-13(6-2-11)32(28,29)15-9-10-16(26(27)25-15)33(30,31)14-7-3-12(4-8-14)18(22,23)24/h1-10H 11432248
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
846 85VL9GZ6Z3PCVB2QGZAP76B194XD47 InChI=1S/C26H20F4N4O3/c1-25(34-11-10-31-16-34)15-37-24(33-25)18-3-7-21(8-4-18)35-13-20-14-36-23(32-20)9-5-17-2-6-19(12-22(17)27)26(28,29)30/h2-12,14,16H,13,15H2,1H3/b9-5+ 11432249
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
847 7X7X6CLWJVUVN1P8ZRPH1D8ZZZM4HF InChI=1S/C23H23F3N2O6S/c1-13(2)34-15-7-5-6-14(8-15)22(29)21-17-10-20(33-4)19(32-3)9-16(17)18(11-27-21)28-35(30,31)12-23(24,25)26/h5-11,13,28H,12H2,1-4H3 11432250
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
848 LYZNWGZBP4WN423BAYN24UFP6C1NJ3 InChI=1S/C24H34N2O3.C2HF3O2/c1-19(2)12-14-26(15-13-20-8-5-4-6-9-20)18-22(27)17-25-24(28)21-10-7-11-23(16-21)29-3;3-2(4,5)1(6)7/h4-11,16,19,22,27H,12-15,17-18H2,1-3H3,(H,25,28);(H,6,7) 11432251
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
849 LYZNWGZBP4WN423BAYNFWVJXM7JRS2 InChI=1S/C24H34N2O3/c1-19(2)12-14-26(15-13-20-8-5-4-6-9-20)18-22(27)17-25-24(28)21-10-7-11-23(16-21)29-3/h4-11,16,19,22,27H,12-15,17-18H2,1-3H3,(H,25,28) 11432252
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
850 JPHPF283Y75U58HNWC58Z5QT8TNJ4U InChI=1S/C27H28N8O3/c1-33(18-8-16-29-27-32-35(38)24-14-5-4-13-23(24)34(27)37)17-7-15-28-26(36)19-9-6-12-22-25(19)31-21-11-3-2-10-20(21)30-22/h2-6,9-14,37H,7-8,15-18H2,1H3,(H,28,36) 11432253
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
851 Q4GGGF4KAC1B6DZ3TS3T88C5YYP4MS InChI=1S/C26H28N2O7S/c1-13-9-11-14(12-10-13)36(30,31)28-19-18(21-23(33-21)24-22(19)34-26(2,3)35-24)17-15-7-5-6-8-16(15)27-20(17)25(29)32-4/h5-12,18-19,21-24,27-28H,1-4H3/t18-,19-,21-,22+,23-,24+/m1/s1 11432254
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
852 8CHYZZ83ZCS9ZC87ND1YMTDZUSYJ9W InChI=1S/C29H24N2O5S/c1-18-28(37(35,36)21-10-6-3-7-11-21)22(13-15-27(32)33)26(30-18)17-24-23-16-20(19-8-4-2-5-9-19)12-14-25(23)31-29(24)34/h2-12,14,16-17,30H,13,15H2,1H3,(H,31,34)(H,32,33)/b24-17- 11432255
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
853 A7A8RCPVWMV3SHM8J43LVZGVC1NUWY InChI=1S/C26H29FN4O4S/c1-17-28-23-13-22(5-6-24(23)36-17)35-16-21(32)15-30-9-7-29(8-10-30)14-18-11-25(33)31(26(18)34)20-4-2-3-19(27)12-20/h2-6,12-13,18,21,32H,7-11,14-16H2,1H3/t18?,21-/m1/s1 11432256
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
854 G5PKP9HUPG1JGAAQJ59RWT45TVHDYP InChI=1S/C30H30F2N6/c1-20-6-2-3-7-22(20)29-34-27-23(19-33)26-8-4-5-12-38(26)28(27)30(35-29)37-16-14-36(15-17-37)13-11-21-9-10-24(31)25(32)18-21/h2-3,6-7,9-10,18H,4-5,8,11-17H2,1H3 11432257
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
855 BMY792BDV6DJA8QBA2BFMUVLL6K8K5 InChI=1S/C27H36O4SSi2/c1-19-13-15-21(16-14-19)32(30,31)25-24(20-11-9-8-10-12-20)26(33(2,3)4)22(17-28)23(18-29)27(25)34(5,6)7/h8-16,28-29H,17-18H2,1-7H3 11432258
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
856 WB1TBRTS1LYX2URUVV4SY5FFWNN1XC InChI=1S/C29H56O5Si/c1-21(2)35(22(3)4,23(5)6)33-19-12-15-27-24(7)16-17-26(34-27)14-11-13-25(30)18-20-32-28(31)29(8,9)10/h16-17,21-27,30H,11-15,18-20H2,1-10H3/t24-,25-,26+,27+/m0/s1 11432259
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
857 6BBXMWBVH9HRD59876TT9JZRA8VNUV InChI=1S/C32H52O3Si/c1-23-18-19-26(31(5,6)24-15-11-9-12-16-24)28(21-23)34-29(33)27-22-25-17-13-10-14-20-32(25,27)35-36(7,8)30(2,3)4/h9,11-12,15-16,23,25-28H,10,13-14,17-22H2,1-8H3/t23-,25+,26-,27+,28-,32-/m1/s1 11432260
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
858 DXXDJ6AGVBV4WLP5HN7V6NTH7S66GG InChI=1S/C26H44O4S2Si/c1-5-33(6-2,7-3)30-18-9-8-16-26(31-19-10-20-32-26)17-15-25(21-27)29-22-23-11-13-24(28-4)14-12-23/h11-14,21,25H,5-10,15-20,22H2,1-4H3/t25-/m0/s1 11432261
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
859 PP739YZT85M3SW3VPXTKG9UBQBJRVN InChI=1S/C30H48O3Si2/c1-12-24(2)28(33-34(10,11)29(3,4)5)27(31-9)23-32-35(30(6,7)8,25-19-15-13-16-20-25)26-21-17-14-18-22-26/h12-22,24,27-28H,1,23H2,2-11H3/t24-,27+,28+/m1/s1 11432262
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
860 J5BM8AAJFZJU6H54AT4MSHXCGKD8GA InChI=1S/C24H24ClF3N2O3S/c25-15-5-7-20(32)18(11-15)21-17-10-14(24(26,27)28)4-6-19(17)29-23(33)22(21)34-13-16(31)12-30-8-2-1-3-9-30/h4-7,10-11,16,31-32H,1-3,8-9,12-13H2,(H,29,33) 11432263
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
861 SU5DF8SS3WNG67JK323ZZG3B3FX3M6 InChI=1S/C24H24BNO7S2/c1-17-9-13-21(14-10-17)34(28,29)26-23(24(27)32-25(26)20-7-5-4-6-8-20)19(3)33-35(30,31)22-15-11-18(2)12-16-22/h4-16,19,23H,1-3H3/t19-,23-/m0/s1 11432264
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
862 ANTS1GB6H7MJLP88SXJVDJ3S9RGMM2 InChI=1S/C22H25BrO7S/c1-15-6-10-17(11-7-15)31(25,26)30-19(5-4-14-23)21-18(28-22(2,3)29-21)12-8-16-9-13-20(24)27-16/h5-8,10-12,14,16,18-19,21H,9,13H2,1-3H3/b12-8+/t4?,16?,18-,19-,21+/m1/s1 11432265
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
863 JT3SW6B792GZ6W7WKWH7H3T7NH92AY InChI=1S/C25H22F3N5O4/c1-32(19-6-10-20(11-7-19)35-16-2-14-33-15-13-29-31-33)24(34)22-17-36-23(30-22)12-5-18-3-8-21(9-4-18)37-25(26,27)28/h3-13,15,17H,2,14,16H2,1H3/b12-5+ 11432266
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
864 N2NX9JH41378RA2QD2H3PPZ9FJVHXV InChI=1S/C26H33BrN4O2/c1-31(2)23-14-25(30-22-7-5-4-6-21(22)23)29-20-10-8-17(9-11-20)15-28-16-18-12-19(27)13-24(33-3)26(18)32/h4-7,12-14,17,20,28,32H,8-11,15-16H2,1-3H3,(H,29,30) 11432267
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
865 7ZBXJCSSK4S313JQWQDJKXVGS6SDR7 InChI=1S/C26H26Cl2N4OS/c1-31(2)22-13-15-23(16-14-22)32-24(4-3-17-33)29-30-26(32)34-25(18-5-9-20(27)10-6-18)19-7-11-21(28)12-8-19/h5-16,25,33H,3-4,17H2,1-2H3 11432268
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
866 M2MN3JMCTNUCDU5CLG7BF22KHUPPV3 InChI=1S/C28H37N2O2.BrH/c1-30(15-16-32-18-17-31-2)26-13-14-27(30)20-23(19-26)21-28(22-29,24-9-5-3-6-10-24)25-11-7-4-8-12-25;/h3-12,23,26-27H,13-21H2,1-2H3;1H/q+1;/p-1 11432269
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
867 M2MN3JMCTNUCDU5CLG7CW33CG6X5LM InChI=1S/C28H37N2O2/c1-30(15-16-32-18-17-31-2)26-13-14-27(30)20-23(19-26)21-28(22-29,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,23,26-27H,13-21H2,1-2H3/q+1 11432270
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
868 UVPV1YHPQ31BVLZ7LFLA5ZUBR947ZV InChI=1S/C27H35N3O7/c1-18(24(33)36-5)28-25(34)30(23(32)20-14-10-7-11-15-20)17-22(31)21(16-19-12-8-6-9-13-19)29-26(35)37-27(2,3)4/h6-15,18,21-22,31H,16-17H2,1-5H3,(H,28,34)(H,29,35)/t18-,21-,22-/m1/s1 11432271
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
869 L21YMPARZLPT1J6JN6UGH7S7GGHM9C InChI=1S/C26H38F3N3O4/c1-18(2)23(17-30-21-7-9-22(10-8-21)36-26(27,28)29)31-25(34)20(15-19-5-3-4-6-19)16-24(33)32-11-13-35-14-12-32/h7-10,18-20,23,30H,3-6,11-17H2,1-2H3,(H,31,34)/t20-,23-/m1/s1 11432272
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
870 26B7PLTC3G3BFPUG6ZA9LW3ZH6L527 InChI=1S/C26H34F3NO4S/c1-8-25(9-2,19-10-12-21(17(3)14-19)30-35(32,33)26(27,28)29)20-11-13-22(18(4)15-20)34-16-23(31)24(5,6)7/h10-15,30H,8-9,16H2,1-7H3 11432273
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
871 NJ8MUR57M6K26S7K3NNX2NS9PUGH7J InChI=1S/C17H33NO9S3/c1-12(20)18-14-16(27-30(22,23)24)15(21)13(11-19)26-17(14)25-7-6-10-29-9-5-3-2-4-8-28/h13-17,19,21,28H,2-11H2,1H3,(H,18,20)(H,22,23,24)/t13-,14-,15-,16-,17-/m1/s1 11432275
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
872 LBHV3WN2G6NU51THZWZCR39HDRCCFM InChI=1S/C25H19Cl3N4O2/c26-13-1-2-21-14(7-13)17(11-29-21)23-18(12-31-24(23)25(33)32-3-5-34-6-4-32)16-10-30-22-9-20(28)19(27)8-15(16)22/h1-2,7-12,29-31H,3-6H2 11432276
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
873 8YDAMUVNXMQZAG3DG1G192S6VDPVCG InChI=1S/C24H24ClN5O4S/c1-15(9-30(2)22(32)10-31)34-21-5-3-4-19-23(21)24(27-13-26-19)29-16-6-7-20(18(25)8-16)33-11-17-12-35-14-28-17/h3-8,12-15,31H,9-11H2,1-2H3,(H,26,27,29) 11432277
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
874 CD535CQU7UJKG6J8H749DAMCTWNH1T InChI=1S/C25H21BrFNO5/c1-13-20(25(32)33-23(24(30)31)14-6-3-2-4-7-14)21(15-10-11-17(27)16(26)12-15)22-18(28-13)8-5-9-19(22)29/h2-4,6-7,10-12,21,23,28H,5,8-9H2,1H3,(H,30,31)/t21-,23-/m1/s1 11432278
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
875 VS475AY749N6TBYYRNFLRDVUMUA7XU InChI=1S/C29H26N2O7/c1-17(18-8-5-4-6-9-18)31-26(32)16-38-20-11-7-10-19(12-20)28(33)27-22-14-25(37-3)24(36-2)13-21(22)23(15-30-27)29(34)35/h4-15,17H,16H2,1-3H3,(H,31,32)(H,34,35) 11432279
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
876 FM3CZDV9N8K9U6J7GN7GVZNP1K4FR6 InChI=1S/C28H26N4O6/c1-29-11-16-25(37-2)23(33)24(34)28(38-16)32-15-10-6-4-8-13(15)18-20-19(26(35)31-27(20)36)17-12-7-3-5-9-14(12)30-21(17)22(18)32/h3-10,16,23-25,28-30,33-34H,11H2,1-2H3,(H,31,35,36)/t16-,23-,24+,25-,28?/m1/s1 11432280
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
877 BLCLLBPJVCHNF6FRNCT5VY678KV2XU InChI=1S/C29H33F3N2O3/c1-36-22-8-6-21(7-9-22)26(24-4-2-3-5-25(24)29(30,31)32)37-23-16-34(17-23)27(35)33-28-13-18-10-19(14-28)12-20(11-18)15-28/h2-9,18-20,23,26H,10-17H2,1H3,(H,33,35) 11432282
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
878 L3ZZNN47XDD838BZ2HA1JLAQAS7LB6 InChI=1S/C10H14N5O7PS.Ba/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(19,20)24;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,24)(H3,11,13,14,18);/q;+2/p-2/t3-,5-,6-,9-;/m1./s1 11432283
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
879 KZZUVFFVJ8NX9XGLR3J1HLP8PA6PJF InChI=1S/C25H31FN6O3S/c1-17(2)36(34,35)30-14-11-19(12-15-30)28-24-27-13-10-22(29-24)23-16-31(20-4-3-5-20)25(33)32(23)21-8-6-18(26)7-9-21/h6-10,13,16-17,19-20H,3-5,11-12,14-15H2,1-2H3,(H,27,28,29) 11432284
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
880 D34FFKWUW7D5FFXP4FYC5ALLK9D15A InChI=1S/C27H34N2O6S/c1-27(2,3)35-26(32)29(5)20-14-17-8-11-19(12-9-17)34-23-16-18(10-13-22(23)33-6)15-21(25(31)36-7)28(4)24(20)30/h8-13,16,20-21H,14-15H2,1-7H3/t20-,21-/m0/s1 11432285
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
881 G7L96X397DB1P62C41CCQ9GQCWLML3 InChI=1S/C32H38N2O4/c1-5-6-7-10-23-13-16-27(17-14-23)33-31(35)28-19-24-11-8-9-12-26(24)21-34(28)32(36)25-15-18-29(37-4)30(20-25)38-22(2)3/h8-9,11-18,20,22,28H,5-7,10,19,21H2,1-4H3,(H,33,35)/t28-/m0/s1 11432286
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
882 AVQXVT3HLRA9YUD267TH6LKUQMH39M InChI=1S/C32H50O5/c1-19(2)20-10-15-32(18-37-27(36)26(34)35)17-16-30(6)21(25(20)32)8-9-23-29(5)13-12-24(33)28(3,4)22(29)11-14-31(23,30)7/h20-25,33H,1,8-18H2,2-7H3,(H,34,35)/t20-,21+,22-,23+,24-,25+,29-,30+,31+,32+/m0/s1 11432287
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
883 JVNWLMXZR8DDWYZRYCARZ8GTZ6ANKX InChI=1S/C30H58O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-29-28(35-25-33-4)22-23-30(36-29)27(34-24-32-3)21-20-26(31)18-6-2/h6,26-31H,2,5,7-25H2,1,3-4H3/t26-,27-,28-,29-,30-/m1/s1 11432288
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
884 A4M9S1HJPHKYY91HLT5GYVG7H2HPCS InChI=1S/C31H38O3Si2/c1-30(2,3)36(26-18-12-8-13-19-26,27-20-14-9-15-21-27)33-24-28-31(34-28,22-23-35(4,5)6)29(32)25-16-10-7-11-17-25/h7-21,28-29,32H,24H2,1-6H3/t28-,29?,31+/m1/s1 11432289
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
885 44JJNPGTLND6V1CMGW2Z4YAYXN7S2F InChI=1S/C35H38Si2/c1-4-5-27-36(2,35-26-16-19-29-17-12-14-24-33(29)35)34-25-15-13-18-30(34)28-37(3,31-20-8-6-9-21-31)32-22-10-7-11-23-32/h6-26H,4-5,27-28H2,1-3H3 11432290
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
886 KAN2L4URF9QSL1RYPHWVT14NPPYG9L InChI=1S/C27H33NO9/c1-13(29)36-17-9-26(2)16(5-6-18(26)31)20-22(17)27(3)19(12-35-4)37-25(34)15(21(27)24(33)23(20)32)11-28-8-7-14(30)10-28/h11,14,16-17,19,30,33H,5-10,12H2,1-4H3/b15-11-/t14-,16+,17-,19-,26+,27+/m1/s1 11432291
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
887 DBLNG2Q8367AXKBLPT84YZNZC7JWBT InChI=1S/C20H39BrO6SSi/c1-13-11-24-20(7,15(13)21)17(27-28(8,22)23)14(2)16-19(6,26-16)12-25-29(9,10)18(3,4)5/h13-17H,11-12H2,1-10H3/t13-,14+,15+,16+,17-,19+,20+/m1/s1 11432292
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
888 H8SDRHF13JVR5HSG23TY97CXGCXXL2 InChI=1S/C24H26N3O2S.CH4O3S/c1-18-12-14-19(15-13-18)30(28,29)27-22-10-3-2-9-21(22)26-17-7-5-11-23(26)24(27)20-8-4-6-16-25-20;1-5(2,3)4/h4-8,11-17,21-22,24H,2-3,9-10H2,1H3;1H3,(H,2,3,4)/q+1;/p-1/t21-,22+,24?;/m1./s1 11432293
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
889 B5JA8SFJT1MKTUGWL5P64V9JSF43TL InChI=1S/C33H33N5O/c1-24-8-6-12-28(22-24)32-35-33(26-16-18-34-19-17-26)38(36-32)21-20-37(29-13-3-4-14-29)31(39)23-27-11-7-10-25-9-2-5-15-30(25)27/h2,5-12,15-19,22,29H,3-4,13-14,20-21,23H2,1H3 11432294
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
890 2SU2BMMURYFZ3YQXRJWA342XL7H7BY InChI=1S/C29H33N5O2S/c1-2-19(9-14-35)20-3-4-21-16-26(31-25(21)15-20)28-29-27(32-33-28)17-24(37-29)18-34-12-7-23(8-13-34)36-22-5-10-30-11-6-22/h3-6,10-11,15-17,19,23,32-33,35H,2,7-9,12-14,18H2,1H3/b28-26- 11432295
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
891 9VWQKXY2Y97HQ6BAZXJXX3M613TKCS InChI=1S/C33H41NO4/c1-6-16-34-17-7-18-38-30-13-10-22(25-11-8-24(31(36)37)21-29(25)35)19-26(30)23-9-12-27-28(20-23)33(4,5)15-14-32(27,2)3/h8-13,19-21,34-35H,6-7,14-18H2,1-5H3,(H,36,37) 11432296
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
892 RS65R9SYPT54T7SW1XAARUZ63JPZXQ InChI=1S/C32H41N3O3/c1-38-28-12-10-24(11-13-28)20-34-19-16-32(31(34)37)14-17-33(18-15-32)21-27-22-35(30(36)26-8-5-9-26)23-29(27)25-6-3-2-4-7-25/h2-4,6-7,10-13,26-27,29H,5,8-9,14-23H2,1H3/t27-,29+/m0/s1 11432297
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
893 UBHAMWYBR5RXCZY1X7XWNQ7H3941AW InChI=1S/C21H17Cl3N2O5S/c1-11-6-12(2)20(13(3)7-11)25-32(29,30)15-9-17(23)21(18(24)10-15)31-19-5-4-14(26(27)28)8-16(19)22/h4-10,25H,1-3H3 11432298
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
894 9F6JS2SSCWPKYVRGHWNF7G3XB6TLLK InChI=1S/C28H33BN4O5/c1-22(2)18-33(31-28(35)38-21-24-12-7-4-8-13-24)27(34)20-32(19-23-10-5-3-6-11-23)30-17-25-14-9-15-26(16-25)29(36)37/h3-17,22,36-37H,18-21H2,1-2H3,(H,31,35)/b30-17+ 11432299
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
895 Y2FSSP48TKXKN8DD6QN5Q7AFYP9M31 InChI=1S/C23H21F5N2O4S/c1-22(31,23(26,27)28)19-12-29-20(35-19)16(10-13-6-8-30(32)9-7-13)14-2-5-17(34-21(24)25)18(11-14)33-15-3-4-15/h2,5-9,11-12,15-16,21,31H,3-4,10H2,1H3 11432300
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
896 AYR3G5TG1J28HNRTSQLQ2NDJUMXYK5 InChI=1S/C24H19S2.F6P/c1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-7(2,3,4,5)6/h1-19H;/q+1;-1 11432301
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
897 DVU7NZ28WFGJ5GTC6J9R2JVKSF5LJQ InChI=1S/C26H32N2O9/c1-26(2,3)37-25(31)28-22(23(29)35-7)17-11-15(32-4)12-20(34-6)21(17)16-10-14(8-9-19(16)33-5)18-13-36-24(30)27-18/h8-12,18,22H,13H2,1-7H3,(H,27,30)(H,28,31)/t18-,22-/m0/s1 11432302
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
898 4YLXM1RACTN5H429SY5MHT9847RPA7 InChI=1S/C32H24N2O5/c1-17-7-5-9-19(15-17)21-11-13-23-26-24(14-12-22(25(21)26)20-10-6-8-18(2)16-20)30(35)34-29(23)27(31(36)38-3)28(33-34)32(37)39-4/h5-16H,1-4H3 11432303
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
899 B7J4SLG7R3FJVUQ7DDLN67ADYJGV9G InChI=1S/C28H31F3N2O4/c29-28(30,31)24-12-19(7-8-22(24)20-4-2-1-3-5-20)17-37-32-25-10-11-36-26-13-18(6-9-23(25)26)14-33-15-21(16-33)27(34)35/h6-9,12-13,20-21H,1-5,10-11,14-17H2,(H,34,35)/b32-25+ 11432304
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
900 NPZMSSXFKQ2D1249JN8UXBPYLVHVAL InChI=1S/C31H27F3N2O2/c32-31(33,34)24-13-9-21(10-14-24)19-36-30(37)29-18-28(29)23-11-15-25(16-12-23)35-20-22-5-4-8-27(17-22)38-26-6-2-1-3-7-26/h1-17,28-29,35H,18-20H2,(H,36,37)/t28-,29+/m1/s1 11432305
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
901 5UF7LFRSXVMH5GRZR2WWN38GCQWQPS InChI=1S/C26H31F3N6O2/c1-5-17-23(16-11-12-22(36-4)34-24(16)26(27,28)29)31-18(6-2)25(32-17)33-19-14-35(15-20(19)37-7-3)21-10-8-9-13-30-21/h8-13,19-20H,5-7,14-15H2,1-4H3,(H,32,33)/t19-,20+/m1/s1 11432306
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
902 SVYZMQKANWHTU1FSB4VRWDVCSYY55H InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19- 11432307
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
903 C81QJA7LMKJ5HUCUWZHL54M935MQHA InChI=1S/C28H40N2O7/c1-15-7-6-10-28(5)22(37-28)12-20(17-8-9-19-18(11-17)30-23(14-29)35-19)36-24(32)13-21(31)27(3,4)26(34)16(2)25(15)33/h8-9,11,15-16,20-22,25,31,33H,6-7,10,12-14,29H2,1-5H3/t15-,16+,20-,21-,22-,25-,28+/m0/s1 11432308
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
904 6F8URGG59FTGH8X6GZL6UBXY2285RM InChI=1S/C24H44N4O8/c1-21(2,3)33-16(29)15(26-18(30)34-22(4,5)6)13-14-25-17(27-19(31)35-23(7,8)9)28-20(32)36-24(10,11)12/h15H,13-14H2,1-12H3,(H,26,30)(H2,25,27,28,31,32)/t15-/m0/s1 11432309
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
905 RAFJ92Q7MJGSMZQ1GLXHDQH65KG32P InChI=1S/C30H36N4O4/c1-4-26(31)27(35)32-33-30(38)34(28(36)20(2)14-15-22-10-6-5-7-11-22)29(37)21(3)18-23-16-17-24-12-8-9-13-25(24)19-23/h5-13,16-17,19-21,26H,4,14-15,18,31H2,1-3H3,(H,32,35)(H,33,38) 11432310
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
906 VN3XJVMBD2785JB1YSAMYGSUKRBT7W InChI=1S/C30H32N2O4S/c1-31(2)26(33)18-32-24-17-25(30(34)35)37-29(24)27(21-11-7-4-8-12-21)28(32)22-13-15-23(16-14-22)36-19-20-9-5-3-6-10-20/h3,5-6,9-10,13-17,21H,4,7-8,11-12,18-19H2,1-2H3,(H,34,35) 11432311
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
907 Q9Q8DRQQZNVDAZJT6BBL1PV2MZRZ42 InChI=1S/C29H32N4O3S/c1-20-17-33(29(35)31-24-10-8-23(9-11-24)22-6-4-3-5-7-22)15-14-32(20)18-25(34)19-36-26-12-13-28-27(16-26)30-21(2)37-28/h3-13,16,20,25,34H,14-15,17-19H2,1-2H3,(H,31,35)/t20-,25+/m0/s1 11432312
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
908 5BTSD7GXGCQXL71DAQ445H3ZL6CYT8 InChI=1S/C31H36O5Si/c1-22(19-28-29-26(30(32)36-28)20-23(33-5)21-27(29)34-6)17-18-35-37(31(2,3)4,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,20-21,28H,1,17-19H2,2-6H3 11432313
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
909 7S79D3L3VHGRCJPRDGC8X5ZB12M9DC InChI=1S/C31H48O6/c1-7-35-29(34)23-16-22(23)17(2)24-8-9-25-28-26(11-13-31(24,25)6)30(5)12-10-21(36-18(3)32)14-20(30)15-27(28)37-19(4)33/h17,20-28H,7-16H2,1-6H3/t17-,20+,21-,22?,23?,24-,25+,26+,27-,28+,30+,31-/m1/s1 11432314
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
910 FYMXAS9YWBYUYST3NPHBNZGPJPGD98 InChI=1S/C31H48O6/c1-17(16-32)7-10-26-18(2)29-27(37-26)14-25-23-9-8-21-13-22(35-19(3)33)11-12-30(21,5)24(23)15-28(31(25,29)6)36-20(4)34/h14,17-18,21-24,26-29,32H,7-13,15-16H2,1-6H3/t17-,18-,21+,22+,23-,24+,26-,27+,28+,29+,30+,31-/m1/s1 11432315
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
911 NND6NMSSFFVGAK3T51ZC7VJM49YX5D InChI=1S/C32H52O5/c1-21-24(19-25(33)20-28(21)34)12-11-22-10-8-18-32(6)26(22)14-15-27(32)23(9-7-17-30(2,3)36)13-16-29(35)31(4,5)37/h11-12,23,25-28,33-34,36-37H,1,7-10,13-20H2,2-6H3/b22-11+,24-12-/t23-,25+,26-,27+,28-,32-/m0/s1 11432316
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
912 KKGM3CKPM5LQW2GJPZ89PX12JC2NR9 InChI=1S/C20H28Cl3NO8/c1-6-7-8-9-27-15-12-14(13-11(29-15)10-28-19(4,5)31-13)30-16(25)24(12)17(26)32-18(2,3)20(21,22)23/h6,11-15H,1,7-10H2,2-5H3/t11-,12+,13-,14-,15+/m1/s1 11432317
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
913 9DABXLPARLXDR398VMM1ZU1TF68A35 InChI=1S/C38H60/c1-9-17-27-28(18-10-2)32(22-14-6)36-26-38-34(24-16-8)30(20-12-4)29(19-11-3)33(23-15-7)37(38)25-35(36)31(27)21-13-5/h9-26H2,1-8H3 11432318
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
914 3PK9842T5V217DY3WN5GGWDHSZZA5S InChI=1S/C22H25ClN8O5/c1-9-5-10(6-11-15(9)36-22(27-11)30(3)4)7-25-17-12-18(29-21(23)28-17)31(8-26-12)20-14(33)13(32)16(35-20)19(34)24-2/h5-6,8,13-14,16,20,32-33H,7H2,1-4H3,(H,24,34)(H,25,28,29)/t13-,14+,16-,20+/m0/s1 11432319
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
915 ASANP7TN3PD6MXU4M38LDDZ2MN988R InChI=1S/C19H23F4NO11/c20-4-1-5(21)10(23)8(9(4)22)17(32)24-18-14(30)13(29)16(7(3-26)33-18)35-19-15(31)12(28)11(27)6(2-25)34-19/h1,6-7,11-16,18-19,25-31H,2-3H2,(H,24,32)/t6-,7-,11+,12+,13-,14-,15-,16+,18-,19-/m1/s1 11432320
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
916 MB43VFAJ34GUMT46K2FLB3VVDHS6PS InChI=1S/C27H32BN5O5/c1-21(2)17-32(30-16-23-10-6-12-25(14-23)28(36)37)19-26(34)33(18-24-11-7-13-29-15-24)31-27(35)38-20-22-8-4-3-5-9-22/h3-16,21,36-37H,17-20H2,1-2H3,(H,31,35)/b30-16+ 11432321
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
917 5X5FMVU3LBL5GHWC384G5889DN62DJ InChI=1S/C21H28N2O6S.BrH/c1-30(2)14-16(24)10-11-17(20(26)27)22-19(25)18-9-6-12-23(18)21(28)29-13-15-7-4-3-5-8-15;/h3-5,7-8,17-18H,6,9-14H2,1-2H3,(H-,22,25,26,27);1H 11432322
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
918 F9UW27FLUQZKSHR7LFXZ2SKV2QUDZW InChI=1S/C27H30Cl2N2O4/c1-17(30-15-26(34)21-6-8-25(33)22(13-21)16-32)9-18-3-2-4-19(10-18)12-27(35)31-14-20-5-7-23(28)24(29)11-20/h2-8,10-11,13,17,26,30,32-34H,9,12,14-16H2,1H3,(H,31,35)/t17?,26-/m0/s1 11432323
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
919 49YH1CDWMBZTFG559LWYN446N3B3RS InChI=1S/C23H25F6N5O2/c1-14(2)7-8-30-19(35)16-13-31-21(32-18(16)23(27,28)29)34-11-9-33(10-12-34)20(36)15-5-3-4-6-17(15)22(24,25)26/h3-6,13-14H,7-12H2,1-2H3,(H,30,35) 11432324
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
920 JJ5YWC7ZAWF8P5V7X3BXFQWTAXAV2T InChI=1S/C25H26Cl2N4O2S/c1-15(2)30-9-7-18(8-10-30)28-25(32)21-12-16-11-17(26)3-4-20(16)31(21)14-19-13-22(33-29-19)23-5-6-24(27)34-23/h3-6,11-13,15,18H,7-10,14H2,1-2H3,(H,28,32) 11432325
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
921 4VYMXVC8F5LY64WM45UGYNTAMTQ25M InChI=1S/C26H31NO10/c1-12(28)36-15-8-25(2)14(6-7-16(25)29)19-21(15)26(3)17(11-35-5)37-24(34)13(9-27(4)10-18(30)31)20(26)23(33)22(19)32/h9,14-15,17,33H,6-8,10-11H2,1-5H3,(H,30,31)/b13-9-/t14-,15+,17+,25-,26-/m0/s1 11432326
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
922 2AX3TBL7J9HR41FWKJM4G3DRNXRW8M InChI=1S/C28H34F3N3O3/c1-4-8-22-25(12-10-23-26(22)37-32-27(23)28(29,30)31)36-17-7-14-34-15-13-20-19-21(9-11-24(20)34)35-18-16-33(5-2)6-3/h9-13,15,19H,4-8,14,16-18H2,1-3H3 11432327
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
923 N96V5C8RFLH9ASSP2T1FZ7DH34ZCRH InChI=1S/C27H34F3N5O2/c28-27(29,30)23-5-3-6-24(33-23)34-15-9-19(10-16-34)25(36)35-17-11-21(18-35)32-20-7-12-26(37,13-8-20)22-4-1-2-14-31-22/h1-6,14,19-21,32,37H,7-13,15-18H2/t20?,21-,26?/m0/s1 11432328
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
924 DBHTQ58Z6B43WYLH37QFHMKXHXBFF7 InChI=1S/C9H18NO9P.2C6H15N/c1-3(12)10-5-7(14)6(13)4(2-11)19-8(5)9(15)20(16,17)18;2*1-4-7(5-2)6-3/h4-9,11,13-15H,2H2,1H3,(H,10,12)(H2,16,17,18);2*4-6H2,1-3H3/t4-,5-,6-,7-,8+,9?;;/m1../s1 11432329
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
925 DBHTQ58Z6B43WYLH37QZ45LWKXF463 InChI=1S/C9H18NO9P/c1-3(12)10-5-7(14)6(13)4(2-11)19-8(5)9(15)20(16,17)18/h4-9,11,13-15H,2H2,1H3,(H,10,12)(H2,16,17,18)/t4-,5-,6-,7-,8+,9?/m1/s1 11432330
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
926 FDKTCF27L65XHCYYMAF7JCG4ZC4TNC InChI=1S/C34H31NO4/c1-2-39-34(38)28(21-23-13-6-3-7-14-23)35-33(37)27-20-12-19-26(22-27)32(36)31-29(24-15-8-4-9-16-24)30(31)25-17-10-5-11-18-25/h3-20,22,28-31H,2,21H2,1H3,(H,35,37)/t28-,29-,30-/m0/s1 11432331
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
927 GU4JKY3FALX42SAV7Y86UZ21QBXZBV InChI=1S/C29H35N5O4/c1-32(2)22-10-13-33(14-11-22)25(35)17-34-24-16-20(28-30-29(36)38-31-28)8-9-23(24)26(19-6-4-3-5-7-19)27(34)21-12-15-37-18-21/h8-9,12,15-16,18-19,22H,3-7,10-11,13-14,17H2,1-2H3,(H,30,31,36) 11432332
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
928 PVCFDSJQSD97V517YHYXJGP51KKLL2 InChI=1S/C29H35N5O4/c1-38-28(37)24(18-22-16-14-21(15-17-22)13-12-20-8-4-2-5-9-20)33-25(35)19-32-27(36)26(34-29(30)31)23-10-6-3-7-11-23/h2,4-5,8-9,14-17,23-24,26H,3,6-7,10-11,18-19H2,1H3,(H,32,36)(H,33,35)(H4,30,31,34)/t24-,26-/m0/s1 11432333
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
929 XRCDVWYKUQ1FTBX1276HDMYT3YPNJW InChI=1S/C32H39NO5/c1-32-14-13-25-24-11-9-23(36-2)16-21(24)8-10-26(25)31(32)22(17-29(32)34)5-3-4-6-30(35)33-18-20-7-12-27-28(15-20)38-19-37-27/h7,9,11-12,15-16,22,25-26,31H,3-6,8,10,13-14,17-19H2,1-2H3,(H,33,35)/t22-,25-,26-,31+,32-/m1/s1 11432334
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
930 A5F45WC9BLGTCB1ZBJ3T2J2VJY48M8 InChI=1S/C30H39N5O3/c1-21-6-12-25(13-7-21)35-27(19-26(33-35)30(2,3)4)32-29(37)31-24-10-8-22(9-11-24)18-23-14-16-34(17-15-23)28(36)20-38-5/h6-13,19,23H,14-18,20H2,1-5H3,(H2,31,32,37) 11432335
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
931 KJGT8VUJYVD5P9J4T4D24SJ9FXKWHW InChI=1S/C33H43NO4/c1-6-37-20-21-38-29-23-26(22-27-30(29)33(4,5)17-16-32(27,2)3)28(35)15-12-24-10-13-25(14-11-24)31(36)34-18-8-7-9-19-34/h10-11,13-14,22-23,28,35H,6-9,16-21H2,1-5H3 11432336
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
932 7JY3QASM9VAKHV7GFVQUWRRCWSPC6X InChI=1S/C27H39NO5SSi/c1-7-13-25(28-34(30,31)24-19-17-22(3)18-20-24)27(33-35(4,5)6,23-14-10-9-11-15-23)21-12-16-26(29)32-8-2/h9-12,14-15,17-21,25,28H,7-8,13,16H2,1-6H3/b21-12+/t25-,27-/m0/s1 11432337
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
933 MMX9NK8QHK8WT889VW6A5YG96PUCJW InChI=1S/C27H20ClF4NO3/c1-15-3-8-20(13-21(15)26(34)35)33-16(2)4-9-24(33)22-12-19(28)7-10-25(22)36-14-17-5-6-18(11-23(17)29)27(30,31)32/h3-13H,14H2,1-2H3,(H,34,35) 11432338
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
934 8CAQ5UMT49Q18DN5V8YQ92U9BGHCJ8 InChI=1S/C27H26ClF2NO5/c1-2-35-25(27(33)34)13-18-5-11-23(12-6-18)36-17-26(32)31(15-19-3-8-21(28)9-4-19)16-20-7-10-22(29)14-24(20)30/h3-12,14,25H,2,13,15-17H2,1H3,(H,33,34)/t25-/m0/s1 11432339
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
935 W5H2HJ45T57U45KSBL98NACSCJ7W6D InChI=1S/C22H36ClN5O5S/c1-24(2)11-6-13-26(14-7-12-25(3)4)22(29)18-8-5-15-27(17-18)34(32,33)19-9-10-20(23)21(16-19)28(30)31/h9-10,16,18H,5-8,11-15,17H2,1-4H3 11432340
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
936 U7AHA415S7D477R1GJJ2FF2RJ5XLYH InChI=1S/C25H28O2P.HI/c1-27-25(26)20-12-5-13-21-28(22-14-6-2-7-15-22,23-16-8-3-9-17-23)24-18-10-4-11-19-24;/h2-4,6-11,14-19H,5,12-13,20-21H2,1H3;1H/q+1;/p-1 11432341
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
937 U7AHA415S7D477R1GJJNCUDSWPYAND InChI=1S/C25H28O2P/c1-27-25(26)20-12-5-13-21-28(22-14-6-2-7-15-22,23-16-8-3-9-17-23)24-18-10-4-11-19-24/h2-4,6-11,14-19H,5,12-13,20-21H2,1H3/q+1 11432342
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
938 F9UW27FLUT2MHLK8Y63BV8KUSGCQY7 InChI=1S/C26H29Cl2N3O4/c1-16(29-14-25(34)22-7-8-24(33)23(15-32)31-22)9-17-3-2-4-18(10-17)12-26(35)30-13-19-5-6-20(27)21(28)11-19/h2-8,10-11,16,25,29,32-34H,9,12-15H2,1H3,(H,30,35) 11432343
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
939 Y78ZBXRR7RFB5QP3Y9JLCZW7SU9WB5 InChI=1S/C26H30O11/c1-14(27)4-5-15-7-9-19(20(13-15)34-3)36-23-21(29)22(30)26(37-24(23)25(31)32)35-11-10-16-6-8-18(33-2)17(28)12-16/h4-9,12-13,21-24,26,28-30H,10-11H2,1-3H3,(H,31,32)/b5-4+/t21?,22-,23+,24+,26?/m1/s1 11432344
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
940 LT2DAKYYF1JCFTR7RWDGU1HSR6X455 InChI=1S/C22H34N2O12/c1-3-23-22(31)24-14-15(27)12(8-25)34-20(16(14)28)36-19-13(9-26)35-21(18(30)17(19)29)33-11-6-4-10(32-2)5-7-11/h4-7,12-21,25-30H,3,8-9H2,1-2H3,(H2,23,24,31)/t12-,13-,14+,15+,16-,17-,18-,19+,20-,21-/m1/s1 11432345
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
941 VRJZZWNJXPZR68VHLUCU1QFHJPVQZA InChI=1S/C26H29F3N4O4/c27-26(28,29)36-19-12-10-18(11-13-19)30-14-15-31-24(34)22(16-17-6-2-1-3-7-17)32-25(35)23-20-8-4-5-9-21(20)33-37-23/h4-5,8-13,17,22,30H,1-3,6-7,14-16H2,(H,31,34)(H,32,35)/t22-/m0/s1 11432346
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
942 JR24299WH9GGZ9B33ALLS172BX67V5 InChI=1S/C31H26N4O4/c1-39-22-12-13-24(26(16-22)31(37)38)23-10-6-5-7-20(23)17-35-18-27(30(36)34-21-8-3-2-4-9-21)25-15-19(29(32)33)11-14-28(25)35/h2-16,18H,17H2,1H3,(H3,32,33)(H,34,36)(H,37,38) 11432347
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
943 F6K7AH6QXLGW8MX1ML12UNJ3A2BLRQ InChI=1S/C28H39O7P/c1-4-7-18-24-28(36(30,33-5-2)34-6-3)26(29)27(32-20-23-16-12-9-13-17-23)25(35-24)21-31-19-22-14-10-8-11-15-22/h8-17,24-25,27-28H,4-7,18-21H2,1-3H3/t24-,25-,27-,28-/m1/s1 11432348
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
944 LTMZQG9UYMAT1W51P3ANR5DRXXQBYP InChI=1S/C24H31FN6O4S/c1-16(24(2,3)33)27-22-26-12-9-20(28-22)21-15-30(18-10-13-29(14-11-18)36(4,34)35)23(32)31(21)19-7-5-17(25)6-8-19/h5-9,12,15-16,18,33H,10-11,13-14H2,1-4H3,(H,26,27,28) 11432349
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
945 SKGLWFC9RP1DBWPX8TAKMBH7QRBJA2 InChI=1S/C29H42O8/c1-5-34-23-12-27(17-35-23)16-28(30)11-20-21(14-33-18-31-4)22(15-32-13-19-9-7-6-8-10-19)24(28)29(27)25(20)36-26(2,3)37-29/h6-10,20-25,30H,5,11-18H2,1-4H3/t20-,21-,22+,23?,24-,25+,27-,28+,29-/m0/s1 11432350
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
946 WXJ46DBJQUWTG822D8HQQPUN77588B InChI=1S/C29H42O8/c1-8-19(2)15-21(4)16-22(5)29-26(10-12-28(33)37-29)36-27(32)11-9-20(3)17-25(18-35-24(7)31)13-14-34-23(6)30/h8-12,17,21-22,25-26,29H,13-16,18H2,1-7H3/b11-9+,19-8+,20-17+/t21-,22-,25-,26+,29+/m0/s1 11432351
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
947 G5RQUML537YCV191BQ4ZZNKZG4VKJN InChI=1S/C26H35FN4O4S/c27-23-7-9-24(10-8-23)29-16-18-31(19-17-29)36(34,35)20-25(28-33)22-12-14-30(15-13-22)26(32)11-6-21-4-2-1-3-5-21/h1-5,7-10,22,25,28,33H,6,11-20H2 11432352
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
948 PDR2D3F317GAFX54MANWJXQ3CJS9B7 InChI=1S/C34H34N2O3/c1-35(31-12-3-2-4-13-31)34(38)18-17-28-10-7-8-14-33(28)39-25-32(37)24-36-21-19-27(20-22-36)30-16-15-26-9-5-6-11-29(26)23-30/h2-19,23,32,37H,20-22,24-25H2,1H3/b18-17+ 11432353
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
949 YSQTPSTLFH249NFVBWZ77WXN88F77F InChI=1S/C12H21NO8S.C12H21N/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12;1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h7-9H,5-6H2,1-4H3,(H2,13,14,15);9H,3-8,13H2,1-2H3/t7-,8-,9+,12+;9?,10-,11+,12?/m1./s1 11432354
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
950 HWP5CHW89PGYUA23X5ZPGKJA9P4YRD InChI=1S/C26H34N2O5S2/c1-20-8-12-24(13-9-20)34(30,31)27-16-17-28(35(32,33)25-14-10-21(2)11-15-25)23(19-27)18-26(29)22-6-4-3-5-7-22/h8-15,22-23H,3-7,16-19H2,1-2H3 11432355
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
951 6YC4K8Q21A4FWV1VUXJ5QH8YXRQ8ZF InChI=1S/C28H30N4O2S2/c1-20-4-8-23(9-5-20)35-19-26(33)27-11-10-24(36-27)17-28(34)30-22-7-6-21-18-29-32(25(21)16-22)15-14-31-12-2-3-13-31/h4-11,16,18H,2-3,12-15,17,19H2,1H3,(H,30,34) 11432356
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
952 QCPXKYBL4KRKDHM7H9K47U8XHSC417 InChI=1S/C28H42O7Si/c1-15-11-20-26(32,22(15)30)13-18(14-34-36(9,10)24(4,5)6)12-19-21-25(7,8)28(21,35-17(3)29)23(31)16(2)27(19,20)33/h11-12,16,19-21,32-33H,13-14H2,1-10H3/t16-,19+,20-,21-,26-,27-,28-/m1/s1 11432357
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
953 5T8TS6GDYQ4151TR248GZ6YJWSUVW4 InChI=1S/C28H42O7Si/c1-27(2)34-26-20-13-23-25(28(26,35-27)14-24(29)33-23)22(17-31-15-19-9-7-6-8-10-19)21(20)16-32-18-30-11-12-36(3,4)5/h6-10,20-23,25-26H,11-18H2,1-5H3/t20-,21+,22-,23+,25-,26+,28-/m0/s1 11432358
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
954 NDMSBSNUGUDLZL1RUPG9D4DF7UHF7F InChI=1S/C31H38O5Si/c1-30(2,3)37(24-17-11-7-12-18-24,25-19-13-8-14-20-25)33-22-26-27(32-21-23-15-9-6-10-16-23)28-29(34-26)36-31(4,5)35-28/h6-20,26-29H,21-22H2,1-5H3/t26-,27+,28+,29+/m1/s1 11432359
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
955 7HRWRYN6RADYR42WNKWMZ1BBZG5KPT InChI=1S/C32H38O2S2/c1-31(2,3)35-17-15-23-19-21-11-7-9-13-25(21)27(29(23)33)28-26-14-10-8-12-22(26)20-24(30(28)34)16-18-36-32(4,5)6/h7-14,19-20,33-34H,15-18H2,1-6H3 11432360
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
956 PJ973TVZDQDXBR94LMPJDSY9GB2KHY InChI=1S/C23H25BrClN5O2/c1-30(2)14-16(13-12-15-8-4-3-5-9-15)26-23(32)20-19(24)21(29-28-20)27-22(31)17-10-6-7-11-18(17)25/h3-11,16H,12-14H2,1-2H3,(H,26,32)(H2,27,28,29,31) 11432361
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
957 6VCW3JU468FNSLVRXDLB87V9ZU5DF3 InChI=1S/C29H24ClFN2O4/c30-24-10-7-21(31)15-23(24)26(34)32-22-8-5-18(6-9-22)27(35)33-14-13-29(12-11-20(17-29)28(36)37)16-19-3-1-2-4-25(19)33/h1-10,15,17H,11-14,16H2,(H,32,34)(H,36,37)/t29-/m0/s1 11432362
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
958 6568ZUPF5XV8BQBR7NYZ3KC3N1MW5L InChI=1S/C23H24BrFN4O4/c1-30-19-8-15-18(26-12-27-23(15)28-17-4-3-14(24)7-16(17)25)9-20(19)31-6-2-5-29-10-21-22(11-29)33-13-32-21/h3-4,7-9,12,21-22H,2,5-6,10-11,13H2,1H3,(H,26,27,28) 11432363
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
959 CYZ2DPABLW29W1827XUC9K6R36C25S InChI=1S/C26H20F3N7O2/c1-15-3-4-20(10-22(15)34-25(38)36-6-5-17-11-30-13-31-23(17)36)33-24(37)18-7-19(26(27,28)29)9-21(8-18)35-12-16(2)32-14-35/h3-14H,1-2H3,(H,33,37)(H,34,38) 11432364
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
960 XG6GAD2WJGFW2HYZL2CG666NX2N3Z7 InChI=1S/C25H31BrN2O3S/c1-3-25(19-5-4-6-21(11-19)27-32(2,30)31)22-14-28(15-23(22)25)16-24(29)12-18(13-24)17-7-9-20(26)10-8-17/h4-11,18,22-23,27,29H,3,12-16H2,1-2H3 11432365
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
961 3P8LTDT49DDKVP8Y3FP32JM8J6PT27 InChI=1S/C25H28F7N3O/c1-14-9-20(26)5-6-21(14)22-16(13-33-3)7-8-35(22)23(36)34(4)15(2)17-10-18(24(27,28)29)12-19(11-17)25(30,31)32/h5-6,9-12,15-16,22,33H,7-8,13H2,1-4H3/t15-,16-,22+/m0/s1 11432366
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
962 B639XYSB1Z2YQU23W3Y9P5VRH9JBR2 InChI=1S/C33H31NOP2/c35-25-28-14-13-15-29(24-28)34(26-36(30-16-5-1-6-17-30)31-18-7-2-8-19-31)27-37(32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-24,35H,25-27H2 11432367
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
963 RF58WYTRJNACLANHAN3RF1YQCA46FW InChI=1S/C29H25N7O3/c1-39-13-16-6-7-21-17(8-16)9-22(34-21)29(38)36-12-18(11-35-15-33-27(30)26-28(35)32-14-31-26)25-20-5-3-2-4-19(20)24(37)10-23(25)36/h2-10,14-15,18,34,37H,11-13,30H2,1H3/t18-/m1/s1 11432368
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
964 RX5Q4ZX6CTHG1KW8GPUWFA7KZY4Q7H InChI=1S/C29H37N5O4/c1-38-24-11-9-22(10-12-24)21-34-26(35)29(31-28(34)37)14-19-32(20-15-29)18-13-25(23-7-3-2-4-8-23)30-27(36)33-16-5-6-17-33/h2-4,7-12,25H,5-6,13-21H2,1H3,(H,30,36)(H,31,37)/t25-/m0/s1 11432369
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
965 WVYG91PWY4DVQNL1TULWB453W25UF5 InChI=1S/C25H37N5O5S/c1-6-30(36(32,33)22-7-8-23(34-4)24(17-22)35-5)21-9-12-29(13-10-21)14-11-26-25(31)28-20-15-18(2)27-19(3)16-20/h7-8,15-17,21H,6,9-14H2,1-5H3,(H2,26,27,28,31) 11432370
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
966 VM21QWAYRQ56ZQY5817KFA2HC6MXCY InChI=1S/C22H21N3O4S4/c1-4-29-20(28)14-10-7-22(2,3)8-12(26)15(10)32-19(14)25-18(27)13-11-9-31-17(24)16(11)33-21(13)30-6-5-23/h9H,4,6-8,24H2,1-3H3,(H,25,27) 11432371
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
967 T558CVUYKYSTMP3LYFFCWU8173CZVR InChI=1S/C29H30ClN3O2S/c1-20(33-28(29(2,3)19-32)23-10-14-26(15-11-23)36(4,34)35)27(17-21-8-12-25(30)13-9-21)24-7-5-6-22(16-24)18-31/h5-16,20,27-28,33H,17H2,1-4H3/t20-,27+,28?/m0/s1 11432372
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
968 MW18P1W3AZX9Y9ZSZ7N5WN1NMG6A7B InChI=1S/C34H62N.ClH/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-31-35-32-28-30-34(33-35)29-26-24-22-20-18-14-12-10-8-6-4-2;/h9,11,28,30,32-33H,3-8,10,12-27,29,31H2,1-2H3;1H/q+1;/p-1/b11-9-; 11432373
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
969 MW18P1W3AZX9Y9ZSZ7NL2R6KCQZA6K InChI=1S/C34H62N/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-31-35-32-28-30-34(33-35)29-26-24-22-20-18-14-12-10-8-6-4-2/h9,11,28,30,32-33H,3-8,10,12-27,29,31H2,1-2H3/q+1/b11-9- 11432374
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
970 HKVTMCJYS9392YBWQ7LVHBRGVFF5F1 InChI=1S/C24H24Cl2FN5O3/c1-4-35-21-17(8-16(25)9-18(21)26)14-7-19(27)20(28-10-14)13(2)30-23(34)24(5-6-24)31-22(33)15-11-29-32(3)12-15/h7-13H,4-6H2,1-3H3,(H,30,34)(H,31,33)/t13-/m1/s1 11432375
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
971 NCBLGBLSN5A8GDG51TXHLZQP2HYD2V InChI=1S/C26H32OP.HI/c1-4-21(2)26(27)22(3)20-28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;/h5-19,21-22,26-27H,4,20H2,1-3H3;1H/q+1;/p-1/t21-,22-,26+;/m0./s1/i20+2; 11432376
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
972 NCBLGBLSN5A8GDG51TXGR7NNNTYDHR InChI=1S/C26H32OP/c1-4-21(2)26(27)22(3)20-28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,21-22,26-27H,4,20H2,1-3H3/q+1/t21-,22-,26+/m0/s1/i20+2 11432377
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
973 GQQ97XFMKRN556KGDCTT3Z34H9GJJD InChI=1S/C22H25F5N4O5/c1-12(17(32)28-11-21(23,24)22(25,26)27)18(33)29-14-9-31(20(35)36-10-13-7-8-13)16-6-4-3-5-15(16)30(2)19(14)34/h3-6,12-14H,7-11H2,1-2H3,(H,28,32)(H,29,33) 11432378
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
974 3M282K9SNGVADHTKCWUCT7UM4QFZRM InChI=1S/C24H19F3N2O6S/c1-33-19-12-20(34-2)28-23(35-36(31,32)24(25,26)27)21(19)22(30)17-14-29(13-15-8-4-3-5-9-15)18-11-7-6-10-16(17)18/h3-12,14H,13H2,1-2H3 11432379
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
975 GY7NWFQSG3QZSP2TUHZBGCQDBQXDX3 InChI=1S/2C9H21P.C2H4.2ClH.Ru/c2*1-7(2)10(8(3)4)9(5)6;1-2;;;/h2*7-9H,1-6H3;1H,2H3;2*1H;/q;;;;;+2/p-2 11432380
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
976 RLFN7JXWTP4S8BP2RLKZG2W455S26C InChI=1S/C26H32O11/c1-33-19-9-13(3-5-17(19)28)7-15-12-35-25(32)16(15)8-14-4-6-18(20(10-14)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21-,22-,23+,24-,26-/m1/s1 11432381
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
977 18KQURK211H597PLPXM2WSU64RPUFP InChI=1S/C28H32F4N2O3/c1-26(2,22-15-20(29)8-10-24(22)37-3)17-27(36,28(30,31)32)16-21-14-19-13-18(7-9-23(19)33-21)25(35)34-11-5-4-6-12-34/h7-10,13-15,33,36H,4-6,11-12,16-17H2,1-3H3 11432382
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
978 JP6388A5ZPJUKADLCN6HYVQ7SU475N InChI=1S/C27H25FN4O4S/c1-2-36-27(35)22-23(30-12-14-31(15-13-30)25(33)21-6-4-16-37-21)20-5-3-11-29-24(20)32(26(22)34)17-18-7-9-19(28)10-8-18/h3-11,16H,2,12-15,17H2,1H3 11432383
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
979 2SAG9CHUCMF5R6C18R6D54ADM7SRQ5 InChI=1S/C30H28N6O3/c1-3-36-24-10-7-18(39-16-25(37)32-13-17-6-4-5-11-31-17)12-20(24)27-21-14-33-30(38)28(21)26-19(29(27)36)8-9-23-22(26)15-35(2)34-23/h4-7,10-12,15H,3,8-9,13-14,16H2,1-2H3,(H,32,37)(H,33,38) 11432384
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
980 9P5U48YKS1W5PFUFK8Q1KWW8H1X4FK InChI=1S/C29H28N8O2/c1-2-3-16-35-25-26(33-28(35)34-15-7-8-21(30)19-34)37(22-9-5-4-6-10-22)29(39)36(27(25)38)18-20-11-12-23-24(17-20)32-14-13-31-23/h4-6,9-14,17,21H,7-8,15-16,18-19,30H2,1H3/t21-/m1/s1 11432385
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
981 VTGUM23DBB4PJBH984Q5KA8JHVHVSR InChI=1S/C31H36O7/c1-31(2)34-18-27-23(38-31)13-12-22-25(36-27)16-26-29(37-22)30(28-24(35-26)9-5-6-14-32-28)33-17-19-10-11-20-7-3-4-8-21(20)15-19/h3-8,10-13,15,22-30H,9,14,16-18H2,1-2H3/t22-,23+,24+,25+,26-,27-,28+,29-,30-/m1/s1 11432386
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
982 6Z2D4QULKUZ2QMZ4CGT9MH16PBWXJJ InChI=1S/C26H40N4O7/c1-16(28-21(33)26(8,9)22(34)37-24(3,4)5)27-19(31)25(6,7)20(32)29-17(2)30-23(35)36-15-18-13-11-10-12-14-18/h10-14,16-17H,15H2,1-9H3,(H,27,31)(H,28,33)(H,29,32)(H,30,35) 11432387
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
983 XDZ45GNC82FC85Z8GV521YWMGFTTKR InChI=1S/C29H44O8/c1-16(30)37-22-14-19-20(31)13-18-17(26(19,4)15-21(22)32)7-11-27(5)23(8-12-29(18,27)36)28(6,35)24(33)9-10-25(2,3)34/h13,17,19,22-24,33-36H,7-12,14-15H2,1-6H3/t17-,19-,22-,23-,24+,26+,27+,28+,29+/m0/s1 11432388
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
984 LMGHCAGPPQ2SNSHAPD1X4MZNAWVKAR InChI=1S/C33H36N4O2/c1-6-37(16-17-38)28-14-12-24(13-15-28)10-11-26-18-25(19-32(2,3)20-26)8-7-9-30-29(23-36)31(27(21-34)22-35)39-33(30,4)5/h7-15,18,38H,6,16-17,19-20H2,1-5H3/b9-7+,11-10+,25-8- 11432389
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
985 H8SWCGMXLHBW9PC68G3P6CLDC5YNC7 InChI=1S/C28H40O7S/c1-9-28(10-2,22-12-14-24(20(4)16-22)35-36(32,33)17-25(29)30)21-11-13-23(19(3)15-21)34-18-27(8,31)26(5,6)7/h11-16,31H,9-10,17-18H2,1-8H3,(H,29,30) 11432390
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
986 WMLQKKPCSSSUARSYDU4NYZ3BGJP5YN InChI=1S/C29H36N4O3S/c1-20(21-8-3-2-4-9-21)30-29(36)27-22-10-5-6-11-24(22)31-28(25-12-7-17-37-25)23(27)18-32-13-15-33(16-14-32)26(35)19-34/h5-7,10-12,17,20-21,34H,2-4,8-9,13-16,18-19H2,1H3,(H,30,36)/t20-/m0/s1 11432391
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
987 GW73BPRLW3NLD1N4XD3M6P65TY1DLP InChI=1S/C33H44O5/c1-5-37-29(35)14-11-21(2)27-20-28(34)30-25-13-12-23-19-24(38-31(36)22-9-7-6-8-10-22)15-17-32(23,3)26(25)16-18-33(27,30)4/h6-10,21,23-24,26-27H,5,11-20H2,1-4H3/t21-,23-,24-,26-,27+,32-,33+/m0/s1 11432392
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
988 B2G3TUSY6HH1PKDQ72AG7X174VLT47 InChI=1S/C32H44N2O4/c1-6-22-18-34-14-12-23(22)16-29(34)32(26-11-13-33-28-10-8-24(36-5)17-27(26)28)37-19-31(35)38-30-15-21(4)7-9-25(30)20(2)3/h6,8,10-11,13,17,20-23,25,29-30,32H,1,7,9,12,14-16,18-19H2,2-5H3/t21-,22+,23?,25+,29-,30-,32+/m1/s1 11432393
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
989 LZLZRGYP4FALV9XHHUXVN7MTFWJJA7 InChI=1S/C31H52O6/c1-18(15-22(33)25(34)27(4,5)36-8)19-9-11-28(6)20(19)16-21(32)24-29(28,7)12-10-23-26(2,3)31(35)14-13-30(23,24)17-37-31/h15,19-25,32-35H,9-14,16-17H2,1-8H3/b18-15+/t19-,20-,21-,22+,23?,24+,25?,28-,29-,30-,31-/m1/s1 11432394
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
990 KR92LZ8AL7D3QT9LW9QXZ4KR1FPXG3 InChI=1S/C34H48O4/c1-21-10-15-34(37-19-21)22(2)31-30(38-34)18-27-25-17-29(35)28-16-24(36-20-23-8-6-5-7-9-23)11-13-32(28,3)26(25)12-14-33(27,31)4/h5-9,21-22,24-28,30-31H,10-20H2,1-4H3/t21-,22+,24+,25-,26+,27+,28?,30+,31+,32-,33+,34-/m1/s1 11432395
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
991 4678SP4KN5MRT9DK823Z2KR6JUNQKK InChI=1S/C30H52O5Si/c1-10-34-26(32)19(2)30(33)25(31)18-24-22-12-11-20-17-21(35-36(8,9)27(3,4)5)13-15-28(20,6)23(22)14-16-29(24,30)7/h11,19,21-25,31,33H,10,12-18H2,1-9H3/t19-,21-,22+,23-,24-,25+,28-,29-,30+/m0/s1 11432396
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
992 8UDGFMRZ535RTNCXY5RDBY5S9UXQL9 InChI=1S/C16H16INO2.3CO.Fe/c17-13-8-16-15(19-10-20-16)7-12(13)9-18-6-5-11-3-1-2-4-14(11)18;3*1-2;/h1-4,7-8,11,14H,5-6,9-10H2;;;;/t11-,14-;;;;/m1..../s1 11432397
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
993 8UDGFMRZ535RTNCXY5R8W6SRCL4L4U InChI=1S/C16H16INO2/c17-13-8-16-15(19-10-20-16)7-12(13)9-18-6-5-11-3-1-2-4-14(11)18/h1-4,7-8,11,14H,5-6,9-10H2/t11-,14-/m1/s1 11432398
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
994 PVNVAP8FQT1JU9XH748TLDYTP714J4 InChI=1S/C30H49ClO3Si/c1-19(18-31)23-10-11-24-27-25(13-15-30(23,24)7)29(6)14-12-22(34-35(8,9)28(3,4)5)16-21(29)17-26(27)33-20(2)32/h12,14,17,19,22-27H,10-11,13,15-16,18H2,1-9H3/t19-,22+,23-,24+,25+,26?,27+,29+,30-/m1/s1 11432399
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
995 D3MYVVQU33CJPXLQP7J2HDJXFQPTDV InChI=1S/C17H22O13S2.Na/c1-3-9-26-14-13(29-31(19,20)21)12(10-27-16(18)11-7-5-4-6-8-11)28-17(25-2)15(14)30-32(22,23)24;/h3-8,12-15,17H,1,9-10H2,2H3,(H,19,20,21)(H,22,23,24);/q;+1/t12-,13-,14+,15+,17+;/m1./s1 11432400
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
996 D3MYVVQU33CJPXLQP7JPVBWY3L1525 InChI=1S/C17H22O13S2/c1-3-9-26-14-13(29-31(19,20)21)12(10-27-16(18)11-7-5-4-6-8-11)28-17(25-2)15(14)30-32(22,23)24/h3-8,12-15,17H,1,9-10H2,2H3,(H,19,20,21)(H,22,23,24)/t12-,13-,14+,15+,17+/m1/s1 11432401
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
997 4A1HXL9CQHTS1BUGLJMJRW8GKPYU9A InChI=1S/C24H29FN3O5PS/c1-5-32-34(31,33-6-2)24(30)18-7-8-19(20(25)15-18)23(29)28(4)14-11-21-16(3)35-22(27-21)17-9-12-26-13-10-17/h7-10,12-13,15,24,30H,5-6,11,14H2,1-4H3 11432402
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
998 M85ACNLYJB84VDXNBWYCVDPDZP5J4C InChI=1S/C28H27NO7S/c1-3-16-34-27(30)26(18-36-37(32,33)20-14-12-19(2)13-15-20)29-28(31)35-17-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h3-15,25-26H,1,16-18H2,2H3,(H,29,31)/t26-/m0/s1 11432403
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
999 UWH7WL1PZ1QZP9448KCKGY56HVCUN5 InChI=1S/C25H32FN3O6S/c1-15(2)22-20(12-11-18-13-19(14-21(30)31)35-25(3,4)34-18)23(16-7-9-17(26)10-8-16)28-24(27-22)29(5)36(6,32)33/h7-12,15,18-19H,13-14H2,1-6H3,(H,30,31)/b12-11+/t18-,19-/m1/s1 11432404
454de6290eb0 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents: 0
diff changeset
1000 WQCU2QJJYA3D347QVDQX84QYYCG4YR InChI=1S/C31H39NO6/c1-18(34)37-22-11-13-29(2)20(15-22)7-10-23-24(29)12-14-30(3)25(23)16-26-28(19-5-8-21(36-4)9-6-19)32-38-31(26,30)27(35)17-33/h5-9,22-26,33H,10-17H2,1-4H3/t22-,23+,24-,25-,26-,29-,30-,31-/m0/s1 11432405