# HG changeset patch
# User bgruening
# Date 1386286525 18000
# Node ID 8c1250a8e9bc26061443cd5378234803ae4b7273
Uploaded
diff -r 000000000000 -r 8c1250a8e9bc repository_dependencies.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/repository_dependencies.xml Thu Dec 05 18:35:25 2013 -0500
@@ -0,0 +1,4 @@
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+
diff -r 000000000000 -r 8c1250a8e9bc spectral_hk.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/spectral_hk.xml Thu Dec 05 18:35:25 2013 -0500
@@ -0,0 +1,39 @@
+
+ Convert InChIs to spectral hashkeys
+
+ spectral_hk
+
+
+ spectral_hk $input > $output
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+**What it does**
+
+Spectral_hk converts InChIs into spectral hash codes. A spectral hash code is a 30-character (150-bit) alphanumeric hash string that uniquely encodes an InChI. See the following example:
+
+.. image:: $PATH_TO_IMAGES/bild.png
+
+DMLC7QBAS17P7JKN43WHM2J1VA67GL
+
+**References**
+
+ - https://bitbucket.org/ncgc/spectral_hk/overview
+ - http://tripod.nih.gov/
+
+
diff -r 000000000000 -r 8c1250a8e9bc static/images/bild.png
Binary file static/images/bild.png has changed
diff -r 000000000000 -r 8c1250a8e9bc test-data/molecules.inchi
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/molecules.inchi Thu Dec 05 18:35:25 2013 -0500
@@ -0,0 +1,1000 @@
+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
+InChI=1S/C27H36O7/c1-16-26(29-13-14-30-26)12-11-24(4)21-19(32-23(2,3)33-21)18-20-27(16,24)34-25(18,5)15-28-22(31-20)17-9-7-6-8-10-17/h6-10,16,18-22H,11-15H2,1-5H3/t16-,18-,19-,20-,21-,22?,24+,25+,27-/m0/s1 11431396
+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
+InChI=1S/C29H44O5/c1-20(2)23(21(3)4)15-16-24-25(30)34-29(28(24,8)9,19-33-26(31)27(5,6)7)18-32-17-22-13-11-10-12-14-22/h10-14,16,20-21,23H,15,17-19H2,1-9H3/b24-16- 11431398
+InChI=1S/C32H40O3/c1-26(21-28(3)19-20-34-24-30-11-7-5-8-12-30)15-17-32(18-16-27(2)22-29(4)23-33)35-25-31-13-9-6-10-14-31/h5-15,17,19,21-23,27,32H,16,18,20,24-25H2,1-4H3/b17-15+,26-21+,28-19+,29-22+/t27-,32?/m0/s1 11431399
+InChI=1S/C24H44O7Si/c1-11-27-20(25)23(7)19(18-14-28-22(5,6)30-18)16-12-24(23,29-15-26-8)13-17(16)31-32(9,10)21(2,3)4/h16-19H,11-15H2,1-10H3/t16-,17+,18+,19-,23-,24-/m1/s1 11431400
+InChI=1S/C27H40O5Si/c1-27(2,3)33(4,5)32-26-23(16-17-28)30-20-24(29-18-21-12-8-6-9-13-21)25(26)31-19-22-14-10-7-11-15-22/h6-15,23-26,28H,16-20H2,1-5H3/t23-,24-,25-,26-/m1/s1 11431401
+InChI=1S/C30H36O3Si/c1-29(2,3)34(25-17-11-7-12-18-25,26-19-13-8-14-20-26)31-23-28-27(32-30(4,5)33-28)22-21-24-15-9-6-10-16-24/h6-22,27-28H,23H2,1-5H3/b22-21+/t27-,28-/m0/s1 11431402
+InChI=1S/C27H21ClN2O4/c28-19-9-6-16(7-10-19)14-22-25(31)23(27(33)34)20-11-8-17-12-13-30(15-21(17)24(20)29-22)26(32)18-4-2-1-3-5-18/h1-11,31H,12-15H2,(H,33,34) 11431403
+InChI=1S/C17H21ClN6O4S2/c1-10-11(18)12(14(25)23-2-6-27-7-3-23)29-13(10)19-15(26)20-16-21-22-17(30-16)24-4-8-28-9-5-24/h2-9H2,1H3,(H2,19,20,21,26) 11431404
+InChI=1S/C27H36N2O3.ClH/c1-3-4-18-32-27(31)20-24-15-9-8-14-23(24)19-26(30)28(2)25(21-29-16-10-11-17-29)22-12-6-5-7-13-22;/h5-9,12-15,25H,3-4,10-11,16-21H2,1-2H3;1H/t25-;/m1./s1 11431405
+InChI=1S/C27H36N2O3/c1-3-4-18-32-27(31)20-24-15-9-8-14-23(24)19-26(30)28(2)25(21-29-16-10-11-17-29)22-12-6-5-7-13-22/h5-9,12-15,25H,3-4,10-11,16-21H2,1-2H3/t25-/m1/s1 11431406
+InChI=1S/C19H13Cl4N3OS/c20-14-8-6-13(7-9-14)16-11-28-17(24-16)26-18(27,19(21,22)23)10-15(25-26)12-4-2-1-3-5-12/h1-9,11,27H,10H2 11431407
+InChI=1S/C10H21N3.2F6P/c1-11(2)7-10(8-12(3)4)9-13(5)6;2*1-7(2,3,4,5)6/h7-9H,1-6H3;;/q+2;2*-1 11431408
+InChI=1S/C23H18Cl2N2O5/c24-18-7-1-4-15(10-18)13-30-20-9-3-6-17(12-27-22(28)26-23(29)32-27)21(20)31-14-16-5-2-8-19(25)11-16/h1-11H,12-14H2,(H,26,28,29) 11431409
+InChI=1S/C21H30Cl2N4O4/c1-13(2)9-18(25-21(30)24-17-10-15(22)7-8-16(17)23)20(29)27(12-19(28)26-31)11-14-5-3-4-6-14/h7-8,10,13-14,18,31H,3-6,9,11-12H2,1-2H3,(H,26,28)(H2,24,25,30)/t18-/m0/s1 11431410
+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
+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
+InChI=1S/C24H19N5O4S/c1-15-7-9-17(10-8-15)18-13-21(20-11-12-23(33-20)29(30)31)34-24-26-25-22(28(24)27-18)14-32-19-6-4-3-5-16(19)2/h3-13H,14H2,1-2H3 11431413
+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
+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
+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
+InChI=1S/C22H27N5O5S/c1-22(2,3)32-21(28)27-11-9-16(10-12-27)31-20-18(13-23)19(24-14-25-20)26-15-5-7-17(8-6-15)33(4,29)30/h5-8,14,16H,9-12H2,1-4H3,(H,24,25,26) 11431417
+InChI=1S/C28H31N3O4/c1-18-8-6-14-29-25(18)23-10-5-11-24(26-19(2)9-7-15-30-26)31(23)17-21-13-12-20(27(32)34-3)16-22(21)28(33)35-4/h6-9,12-16,23-24H,5,10-11,17H2,1-4H3/t23-,24+ 11431418
+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
+InChI=1S/C30H35NO4/c1-4-7-9-12-18-25-20-23(21-26(28(25)32)19-13-10-8-5-2)22-27(30(34)35-6-3)31-29(33)24-16-14-11-15-17-24/h11,14-17,20-21,27,32H,4-10,22H2,1-3H3,(H,31,33)/t27-/m0/s1 11431420
+InChI=1S/C30H36N2O3/c1-2-35-30(34)28(31-29(24-33)27-18-10-5-11-19-27)20-12-13-21-32(22-25-14-6-3-7-15-25)23-26-16-8-4-9-17-26/h3-19,28-29,31,33H,2,20-24H2,1H3/b13-12+/t28-,29+/m0/s1/i12+1 11431421
+InChI=1S/C26H35NO5S/c1-31-22-12-15-24(16-13-22)33(29,30)27-20-21(25-17-14-23(32-2)19-26(25)27)11-9-7-5-3-4-6-8-10-18-28/h12-17,19-20,28H,3-11,18H2,1-2H3 11431422
+InChI=1S/C21H35NO7SSi/c1-9-27-19(23)17(22-30(25,26)16-13-11-15(3)12-14-16)18(20(24)28-10-2)29-31(7,8)21(4,5)6/h11-14,17-18,22H,9-10H2,1-8H3/t17-,18+/m0/s1 11431423
+InChI=1S/C18H10Cl3F3N6/c1-7(2)14-13(17-27-11(5-25)12(6-26)28-17)16(21)30(29-14)15-9(19)3-8(4-10(15)20)18(22,23)24/h3-4,7H,1-2H3,(H,27,28) 11431424
+InChI=1S/C27H39NO4S/c1-5-10-25(28(4)33(30,31)27-17-15-22(2)16-18-27)19-26(29)14-9-11-23(3)20-32-21-24-12-7-6-8-13-24/h6-9,11-13,15-18,23,25-26,29H,5,10,14,19-21H2,1-4H3/b11-9-/t23-,25-,26+/m1/s1 11431425
+InChI=1S/C24H16ClN5O2S/c25-17-5-3-16(4-6-17)24-19-13-27-9-7-18(19)22(31)29(24)10-11-30(24)23(32)20-14-33-21(28-20)15-2-1-8-26-12-15/h1-9,12-14H,10-11H2 11431426
+InChI=1S/C23H28ClN5O4/c1-3-25-13-21(31)28(2)18-10-8-16(9-11-18)26-22(32)20-12-19(30)14-29(20)23(33)27-17-6-4-15(24)5-7-17/h4-11,19-20,25,30H,3,12-14H2,1-2H3,(H,26,32)(H,27,33)/t19-,20-/m1/s1 11431427
+InChI=1S/C14H12O.6CO.2Mn/c1-11(12-6-2-3-7-12)10-14(15)13-8-4-5-9-13;6*1-2;;/h2-10H,1H3;;;;;;;; 11431428
+InChI=1S/C14H12O/c1-11(12-6-2-3-7-12)10-14(15)13-8-4-5-9-13/h2-10H,1H3 11431429
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
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+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
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+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
diff -r 000000000000 -r 8c1250a8e9bc test-data/result_spectral_hk.tab
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/result_spectral_hk.tab Thu Dec 05 18:35:25 2013 -0500
@@ -0,0 +1,1000 @@
+12FSFF8L83BX7QK5ZC6LR6Z4D5WZFX InChI=1S/C32H40O3/c1-26(21-28(3)19-20-34-24-30-11-7-5-8-12-30)15-17-32(18-16-27(2)22-29(4)23-33)35-25-31-13-9-6-10-14-31/h5-15,17,19,21-23,27,32H,16,18,20,24-25H2,1-4H3/b17-15+,26-21+,28-19+,29-22+/t27-,32?/m0/s1 11431399
+12RB37Q5MM2LMNF3Y6C7X8PPXPRT2P 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
+13AXQPK2URDN2BCBUGUT7FVP22A1UW 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
+1545PKNKS9TT33RVJN7HU8GCBWGH65 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
+15LM2BHQ8ZMW94B6GHQURAYMXMX4L3 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
+15V3NAUZWUMXHAWT6C3RWGP4ALG46R 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
+17NC44WSFBXQ26UNY2N5ZFX647X5ST 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
+17R8YSYG7SMMXAV5VTGLGA11ZGT6T6 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
+188JTXH5BVPM5AXWJJW5RVF7C5SNDP 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
+18CMNXDQMAS87Z8SKPDJC5XBFFTUM1 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
+18KQURK211H597PLPXMU9S7PX2H5ZJ 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
+18WYU9UC8H9PJ9P8QX52Q7JWBMT93B 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
+1B1DZS61U43B4UMUWZ9RNV5CAQCQRU 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
+1D6YYDK19517KF3BRN94A4KTNSRMGC 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
+1DC2CSXU8RD3VRFXQ9H8L7ZMLA3MYP 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
+1DDJUZZ59BFNXN56ZRAZL47CQK935B 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
+1DH2C3YTZBHK5BLVWN34TSACVFLS51 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
+1F3AYUY7KWCVSMNVMHCUR17CW2BB6W 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
+1G6BFMWG7DVXD7CSTJKVVZPNVL6XVM 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
+1GH2TU1AKSNAYZPDUX65RK4RFL4BLZ 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
+1H7N1WJ351LKBYR1BM1HG9ABH2KDA7 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
+1H7N1WJ351LKBYR1BM1V2JM4UJLG3Z 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
+1HRC7YJ11B7N9FT2QTRGTL7WZX3NW1 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
+1KM547MCKHSZV2WB4VHKNURF8ZWJ91 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
+1LQD1AU8P9VS5W5KS79RFSF4PRD3SZ 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
+1NAF6W66VJN6AH8URK9TN7BDLFL39G 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
+1Q8YYPJG1V7UTPRDPCJ537M37QL56G 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
+1RKBLF78ZFB12SZKGFNJJRJ9T1XARS 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
+1SSCS5QZ73WA6LXYMHUUNNXS2GRSZF 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
+1U2Y8GGTGGQBCQDK2526CQN1LRQHAH 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
+1U2Y8GGTGM81BXN5RK1XRKZTWMB761 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
+1URTJFXD663NPP17LU16Y5XYZJA234 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
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+H46GKBLGWG5FTVTN38C1R1ND1S8Y15 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
+H5BY87LA65GA5BSUYJFXG6JN46Q7C7 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
+H8SDRHF13JVR5HSG23TXAY91GTY3N9 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
+H8SWCGMXLHBW9PC68G3C7611MF4J84 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
+HB2NNRLR3HUYRC56SS2YRKT8FPKY1W 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
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+HBXZFBJA2PNAKSR1CX9GXSBYFU22UN 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
+HCJ71CG1U1HS71ASN3B47359GJVRR8 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
+HDD5GUUB4BT39B55CRX2X1U8KFAFWK 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
+HF4F8FCHKCNFPRFRWS143PDVYD6W1V 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
+HFPHKPL7P7AL9V5PX6936RRN8GRTAB 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
+HFPHKPL7P7AL9V5PX698DU8S1SJAKV 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
+HKRK6K238MX5F2DGP7PX6GYF2XKCTQ 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
+HKVTMCJYS9392YBWQ7L86S8GFZ6Z2X 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
+HP1HBQQDF5XS3AQL31VT5QYAZK4PQX 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
+HPH46PK4WYYD6GSWLKA3SURJ115Y7M 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
+HPHLWHWMTXAX715P3HXP69MS38V18B 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
+HQACW1N257TZXF28KHKNYFHYW86Y3D 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
+HRTQ371B3KU5JJX4V75N6Y76NX4FXK 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
+HT6B1ZS581HWZ1P5VX9LVUPMPWCVCG 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
+HT81WZZPWVPUHUJG6RRYNVG57D6PFL 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
+HTS7NXA5SMGVNJURJGW5VMKVKRWATM 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
+HWFLGF6VRSYX2JFYKAZYY7VATZXYJX 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
+HWP5CHW89PGYUA23X5ZJR2GS6RC6GV 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
+HXADQHSW2S4QQ6SZ4SR1CGNQL664U2 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
+J1PMW34CKSW1MWUX4W4GZ29MQKMQUV 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
+J24ZVRVHLR8CNPV936TP2AAADB39YF 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
+J2JJN771NSFGDSAV87H7WMZ5AWXH92 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
+J3BXTNZH6MP6YR6WYL7MPHG9ASPYYX 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
+J3JDAZG7S1B1AN6PJCZWCG43FXWY1H 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
+J3ZZ89JLHFJBATLNKJS3B6UMXBVW8X 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
+J4FBYCGU86T32N9QM3TST8HQV17DDS 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
+J5BM8AAJFZJU6H54AT4UTCWQHJ9TQ4 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
+J6711F8MDAK1A8PNVSVAWLQ8AC9D7T 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
+J6MWJD6N243XF2HRHXKXZTS4AQLWJR 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
+J873VNVJW3KU63JV49VT816QCJG7RX 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
+J9F3QJPGHBM33QNQ23QTVTUC7MC9K2 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
+JB19S8YFDCFQCQDNGVU1YCQ9YNR9F3 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
+JBF3N8D4CL9F54RPYHGG74KLCTHM7H 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
+JC1CCCTGPP1ZPJTA1CJBJMFZ87R3R9 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
+JC1CCCTGPP1ZPJTA1CJG32XYBJPVAN 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
+JCTLNKA1JWXUPT45FLPLLLWLYZ1CG4 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
+JD6Y48N4BB8R1DLR7BZGLJ6C3F8TVR 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
+JFNU9Q5MT2RDKJH1QKR46XYUUN7J2L 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
+JFNU9Q5MT2RDKJH1QKRLNBZVMXC9X1 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
+JGK6821SYYR2815DACFF8PJ98HR73G 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
+JGKUQALHAW6GDB3CSL59DVUY31BXTT 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
+JJ5YWC7ZAWF8P5V7X3BWU8814GAZNH 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
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+SXVN2U559KBHCX61VFJBV4CMPUARWK 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
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+T17UM2NR5NQZ5DB6W8CF22L93LPBZK 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
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+T26QRY34QH4F4S4BF6FW2VMKT6TM7D 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
+T292NKDHL2HVVLW4H93THG22F5BADU InChI=1S/C27H21ClN2O4/c28-19-9-6-16(7-10-19)14-22-25(31)23(27(33)34)20-11-8-17-12-13-30(15-21(17)24(20)29-22)26(32)18-4-2-1-3-5-18/h1-11,31H,12-15H2,(H,33,34) 11431403
+T2KLRGXCHNYM85SUH1PJ9WF92YBLF5 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
+T4P2R55MKAYFP9TZHPP2GC4C2DPQ1A 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
+T558CVUYKYSTMP3LYFFVRM3DFZ3GS9 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
+T6TH933VYAYXHMG68FDK45KCURTMG1 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
+T82S5AJRBXWQ6SL5DBX9MFABFDDTKA 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
+T8HLAA3AZADPBVNG849G4D1H7HLNCW 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
+T8Z4VGJ9QV471PDAU87QTMMDJFLRCT 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
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+TBU94H9NHZ5PKCR193QGLJSS9RR75Q 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
+TG7QXFWN7K8SGV642GP4M4J1SMPPTA 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
+TJYNS7AN327X3QJLT1G2BBRN52QYAM 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
+TJYNS7AN327X3QJLT1G4B4C7VPQ973 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
+TK695CUK4XYHTF9VKAYLUM5NPGPLAR 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
+TK7R9X537B9VDNNZL6D2F4S8PV1FJ6 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
+TL9CDFZJGKBFH93H1DGA72SDNKCT4J 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
+TP8PZZZCH5411X8JBWYLDLTQX1D1GP 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
+TPDN7DBB8NCAR56ZGXHFHK2W3TMWJA 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
+TPTRDPUQXC4WAK7ZDKC6ZBJWP769LN 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
+TQ9887ZURH25WRX6PNSW52QZH5G87N 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
+TQUNQRQLNGS74WWVX6SJ22M4GXGW8F 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
+TR241ZZVNGNPHK8AQXDFAG2HVLBVFV 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
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+TSZDL3RBJQATV4W8GH6K9WL7KTM738 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
+TUAU5ML1FX5FANNHJ2DVUN5VWWV9M7 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
+TYB22YWUB7UVVJRBPX86D69D4S4R87 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
+TZ6W3SAYCVYPM6TGQCHC8YCXCFPB3V 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
+TZ6W3SAYCVYPM6TGQCHL6528MGU8YR 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
+TZCQ8L954U85NF6LMATTDRL69XQZPT 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
+TZKJTT37WTXX9PRTFL4S3YMJRYZ7AP 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
+U1LNXD96BWH367RJ15GQNJG7M2JZW9 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
+U3LYW8GX156XFR4D5F5K2MVZS2VSWJ 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
+U3LYW8GX156XFR4D5F5SSA88HQ87NJ 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
+U3WYCF7NKACUB7PYLD96KRG26BAQ38 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
+U3XC1Q73LWF2ZP4YVDK5KPPM2DSUTD 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
+U41VMLGPZC5RXAP76NXPC8JJNJGX7X 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
+U4RFVPXAF5YJN2HFN81P6832AGR3K4 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
+U5FNHTJVQ35GCZML4X86LQ6FYUD5SY 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
+U5XN2N1SK7DV1T4RXRY76RX5PLM1SM 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
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+Z5G7PMLDTC86S21TDCWVW79ZDD19HF 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
+Z6L1BF1LKANMH16YBLASHLZ81W4S3W 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
+Z6L1BF1LKANMH16YBLASSG4NWTHAU2 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
+Z6ZYMPZVZT6XZGJMDDM7UXUR2HTF91 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
+Z7C8KJ8H7ST93CF32CPN4BJLAAMKAZ 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
+Z86G2LHVHB27QK42V7W1Z1VKC6NN1K 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
+Z98CLXN6SAZYJM5RAR9QVDZ74BD962 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
+ZBD1H61XW5UCJ72B65ULYBXV24581X 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
+ZCSXZ2QJLFC474NSAG4GCJC2JB9JDY 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
+ZCX8PWB12UNAYA4SPB97RK3G46SFYQ 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
+ZDZCCAJXWMLXRLQ7ZAYNQUDBBTGWAM 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
+ZHCV88W9JWCRD47ZVLTBVMMXHNFR8A 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
+ZHKCML4DH117D6RYWQ9PHJMQAT2WGR 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
+ZHTK5F4GFZ3URMD8WKTSZUY17T8THB 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
+ZMJALPV9BAMBCMU8Z4V1BSMDN3UGQF 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
+ZNRYCRLK4BCNNMHKL4U9A54159ZZXL 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
+ZNRYCRLK4BCNNMHKL4UPF1ZYDC6K66 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
+ZPS957Y3CKRWX6YDLY6R8RUHMLTJSW 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
+ZPXUHXG77ZY4V3QDQJFVDG69KA2B61 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
+ZRL3Z839LMTS95J61VC5BS8LT6DDK2 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
+ZRY4F6LUA4LCV35Y136TJC3TACWWGQ 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
+ZSK8THM1BU8UJ4ZX9DBQWL2NKZVKFY 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
+ZUB6JBMN7YZFQHR5M2LNGAFBDTLLP4 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
+ZY36LKFM6LKXG8KSHUXZWTSRBQX1J6 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
+ZZ9G6J2RZURN1MHHJ7UJXYH332WS2C 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
diff -r 000000000000 -r 8c1250a8e9bc tool_dependencies.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/tool_dependencies.xml Thu Dec 05 18:35:25 2013 -0500
@@ -0,0 +1,21 @@
+
+
+
+
+
+ git clone https://bitbucket.org/ncgc/spectral_hk.git
+ git reset --hard 4c2d2f36708798bbe49a4633df246fa065e2268a
+ make
+
+ spectral_hk
+ $INSTALL_DIR/bin
+
+
+ $INSTALL_DIR/bin
+
+
+
+ Compiling spectral_hk requires a C compiler (typically gcc)
+
+
+