# HG changeset patch # User bgruening # Date 1495436559 14400 # Node ID 1b8b6787dfbbf55ae1076ea0580a4290247f681c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/align-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7 diff -r 000000000000 -r 1b8b6787dfbb align-it.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/align-it.xml Mon May 22 03:02:39 2017 -0400 @@ -0,0 +1,245 @@ + + and Optimization (Align-it) + + align_it + + + 0: + --cutOff $cutoff + #end if + #if int( str($best) ) > 0: + --best $best + #end if + --rankBy $rankBy + --scores '$score_result_file' + + ####################################### + #### Options + ####################################### + + #set $fgroups_combined = str( $fgroups ).strip() + --funcGroup $fgroups_combined + + --epsilon $epsilon + $merge + $noNormal + $noHybrid + $scoreOnly + $withExclusion +]]> + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 10.1016/j.jmgm.2008.04.003 + + diff -r 000000000000 -r 1b8b6787dfbb align-it_create_db.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/align-it_create_db.xml Mon May 22 03:02:39 2017 -0400 @@ -0,0 +1,124 @@ + + generation (Align-it) + + align_it + + + + + + + + + + + + + + + + + + + + + + + 10.1016/j.jmgm.2008.04.003 + + diff -r 000000000000 -r 1b8b6787dfbb test-data/6mol.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/6mol.sdf Mon May 22 03:02:39 2017 -0400 @@ -0,0 +1,1502 @@ +3639 + -OEChem-06261205352D + + 25 26 0 0 0 0 0 0 0999 V2000 + 3.4030 1.2327 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8950 -0.8020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4030 -0.7673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3849 -1.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3850 -1.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9030 -1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9030 0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8010 -0.2881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8950 1.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5369 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0010 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0010 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8010 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1350 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2690 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1350 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2690 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4119 0.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0101 1.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1350 -1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3368 -0.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8878 1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1350 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5369 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 2 0 0 0 0 + 2 8 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 7 2 0 0 0 0 + 3 10 1 0 0 0 0 + 3 15 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 16 2 0 0 0 0 + 13 18 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 23 1 0 0 0 0 +M END +> +3639 + +> +1 + +> +494 + +> +7 + +> +3 + +> +1 + +> +AAADccBjOABkAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHAYQQAAACAqBUCQxwYLAAAKAACRCQHDCABAhBwAAiJwIZoiIICLBkpGEIAhgkAJIyCcQAAAAAAYAAEIAAYAADAAAhAADAAAAAAAAAA== + +> +6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide + +> +6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide + +> +6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide + +> +6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide + +> +6-chloro-1,1-diketo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide + +> +InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) + +> +JZUFKLXOESDKRF-UHFFFAOYSA-N + +> +-0.1 + +> +296.964475 + +> +C7H8ClN3O4S2 + +> +297.73912 + +> +C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl + +> +C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl + +> +135 + +> +296.964475 + +> +0 + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +11 12 8 +11 14 8 +12 16 8 +14 15 8 +15 17 8 +16 17 8 + +$$$$ +3440 + -OEChem-06261205352D + + 32 33 0 0 0 0 0 0 0999 V2000 + 2.0000 1.8644 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7320 2.8644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6750 -3.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7320 2.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7320 2.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 0.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 -1.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7320 -1.1356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7320 3.8644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7320 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7320 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5981 0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5981 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8660 -1.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8660 0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8660 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8660 -2.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0570 -3.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3660 -4.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3660 -4.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1350 1.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6540 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2554 -1.7432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2690 -1.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3291 0.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4674 -3.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2690 4.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1951 4.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0016 -4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7304 -4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8671 0.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 2 0 0 0 0 + 2 9 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 21 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 18 2 0 0 0 0 + 8 10 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 23 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 26 1 0 0 0 0 + 17 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 27 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 30 1 0 0 0 0 + 21 31 1 0 0 0 0 +M END +> +3440 + +> +1 + +> +481 + +> +7 + +> +3 + +> +5 + +> +AAADccBzOABEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgYQSAAADA7h2CYwzYLABkKIAqzSyHDCCBAlJwAIiJmObsgOJjrFt7uHeajm0BHY+ceY2SKOBAQAgAICAIAICAEABAQBAAAAAAAAAA== + +> +4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid + +> +4-chloro-2-(2-furanylmethylamino)-5-sulfamoylbenzoic acid + +> +4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid + +> +4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid + +> +4-chloro-2-(2-furfurylamino)-5-sulfamoyl-benzoic acid + +> +InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) + +> +ZZUFCTLCJUWOSV-UHFFFAOYSA-N + +> +2 + +> +330.00772 + +> +C12H11ClN2O5S + +> +330.74414 + +> +C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl + +> +C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl + +> +131 + +> +330.00772 + +> +0 + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +1 +5 +255 + +> +10 12 8 +10 15 8 +11 13 8 +11 16 8 +12 13 8 +15 16 8 +17 19 8 +19 20 8 +20 21 8 +3 17 8 +3 21 8 + +$$$$ +5770 + -OEChem-06261205352D + + 84 89 0 1 0 0 0 0 0999 V2000 + 10.9540 -2.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3536 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2094 -2.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9357 -1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7071 1.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6726 1.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3102 1.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6031 -2.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 16.9356 -0.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6152 2.1163 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 + 6.1621 0.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2698 0.1532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 9.9668 0.9273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.2526 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5891 -0.8837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.9460 1.3731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 9.6372 1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0314 0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6486 -1.1175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 11.3746 -0.3112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.9679 1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3061 3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6589 2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3280 3.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9114 -1.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6648 2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3584 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9313 -2.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9832 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0198 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3492 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9689 3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6498 2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5317 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9988 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3114 -0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6650 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6440 0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2904 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 2.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9566 -0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9975 2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9368 -2.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6018 0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6937 -0.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5282 1.5655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6376 0.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2246 -0.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7750 -1.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3724 0.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2503 2.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6509 2.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6444 0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0451 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2548 -1.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5673 -0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9201 3.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3278 3.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5602 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8022 3.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1611 0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8001 -2.8874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5372 -2.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0625 -1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1811 3.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1650 0.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5554 3.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0758 -2.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1116 -3.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9877 -3.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8984 -1.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4712 1.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4588 3.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5830 3.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5412 2.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.5865 2.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.8037 2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4086 2.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4745 -2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5237 -3.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3991 -3.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.0642 -0.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.0149 0.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.1395 0.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19 1 1 6 0 0 0 + 1 28 1 0 0 0 0 + 20 2 1 1 0 0 0 + 2 30 1 0 0 0 0 + 3 25 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 25 2 0 0 0 0 + 5 30 2 0 0 0 0 + 6 33 1 0 0 0 0 + 6 40 1 0 0 0 0 + 7 38 1 0 0 0 0 + 7 42 1 0 0 0 0 + 8 39 1 0 0 0 0 + 8 43 1 0 0 0 0 + 9 41 1 0 0 0 0 + 9 44 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 61 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 45 1 6 0 0 0 + 13 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 46 1 6 0 0 0 + 14 16 1 0 0 0 0 + 14 47 1 0 0 0 0 + 14 48 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 25 1 1 0 0 0 + 15 49 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 50 1 1 0 0 0 + 17 51 1 0 0 0 0 + 17 52 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 53 1 0 0 0 0 + 18 54 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 55 1 0 0 0 0 + 20 56 1 0 0 0 0 + 21 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 22 57 1 0 0 0 0 + 22 58 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 26 1 0 0 0 0 + 24 59 1 0 0 0 0 + 24 60 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 29 1 0 0 0 0 + 27 31 1 0 0 0 0 + 28 62 1 0 0 0 0 + 28 63 1 0 0 0 0 + 28 64 1 0 0 0 0 + 29 32 2 0 0 0 0 + 29 65 1 0 0 0 0 + 30 35 1 0 0 0 0 + 31 33 2 0 0 0 0 + 31 66 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 67 1 0 0 0 0 + 34 68 1 0 0 0 0 + 34 69 1 0 0 0 0 + 34 70 1 0 0 0 0 + 35 36 2 0 0 0 0 + 35 37 1 0 0 0 0 + 36 39 1 0 0 0 0 + 36 71 1 0 0 0 0 + 37 38 2 0 0 0 0 + 37 72 1 0 0 0 0 + 38 41 1 0 0 0 0 + 39 41 2 0 0 0 0 + 40 73 1 0 0 0 0 + 40 74 1 0 0 0 0 + 40 75 1 0 0 0 0 + 42 76 1 0 0 0 0 + 42 77 1 0 0 0 0 + 42 78 1 0 0 0 0 + 43 79 1 0 0 0 0 + 43 80 1 0 0 0 0 + 43 81 1 0 0 0 0 + 44 82 1 0 0 0 0 + 44 83 1 0 0 0 0 + 44 84 1 0 0 0 0 +M END +> +5770 + +> +1 + +> +1000 + +> +10 + +> +1 + +> +10 + +> +AAADcfB/PAAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFix9AAAHgAQAAAADTzhngYyzvPJlACoAyTyTACCiCAlIiAImSE+7NgNZ/bEtZuWMSpn8B3K6Yf6/f/eoAABCgACQABAAAYUADSAAAAAAAAAAA== + +> +methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate + +> +(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester + +> +methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate + +> +methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate + +> +(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester + +> +InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 + +> +QEVHRUUCFGRFIF-MDEJGZGSSA-N + +> +4 + +> +608.273381 + +> +C33H40N2O9 + +> +608.6787 + +> +COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC + +> +CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC + +> +118 + +> +608.273381 + +> +0 + +> +44 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +19 1 6 +11 21 8 +11 27 8 +12 45 6 +13 46 6 +15 25 5 +16 50 5 +20 2 5 +21 23 8 +23 26 8 +26 27 8 +26 29 8 +27 31 8 +29 32 8 +31 33 8 +32 33 8 +35 36 8 +35 37 8 +36 39 8 +37 38 8 +38 41 8 +39 41 8 + +$$$$ +24847843 + -OEChem-06261205352D + +109115 0 1 0 0 0 0 0999 V2000 + 6.4585 3.1200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9505 1.0853 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4585 1.1200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4128 7.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8123 9.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6682 6.9956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3945 8.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1659 10.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1314 11.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7690 10.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0618 7.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3944 8.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4405 0.2136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4405 0.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9585 0.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9585 1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0739 11.6855 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 + 4.6209 10.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8566 1.5992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9505 3.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5925 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7286 9.7225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.4255 10.4965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.7114 9.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0479 8.6855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.4048 10.9424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.0960 11.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4902 10.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1074 8.4518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 9.8334 9.2581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.4267 11.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7649 12.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7868 12.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1176 12.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3702 7.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1236 12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8172 11.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3901 7.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4420 12.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4786 9.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8080 10.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4277 12.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1086 11.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9905 6.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4575 9.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7702 8.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1238 10.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1027 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7492 8.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4588 12.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4154 9.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4563 11.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3956 6.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0606 9.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0566 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0566 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8566 2.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1906 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3245 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1906 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3245 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1525 9.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9870 11.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0964 9.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6834 9.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2338 8.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8312 10.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7091 11.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1097 12.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1032 10.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5038 10.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7136 8.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0261 8.6688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3789 12.7229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7866 13.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0190 13.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2610 13.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6198 9.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2588 6.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9960 7.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5213 7.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6399 13.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6238 10.3293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0142 13.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5346 6.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5704 5.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4464 5.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3571 8.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9299 10.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9176 12.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0418 12.6711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 11.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0452 12.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2625 12.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8674 11.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9332 7.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9825 6.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8579 6.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.5230 9.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4737 10.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5983 10.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4674 2.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0656 3.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3923 1.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9434 3.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1906 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1906 3.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0555 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5925 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 61 1 0 0 0 0 + 2 13 2 0 0 0 0 + 2 14 2 0 0 0 0 + 2 19 1 0 0 0 0 + 2 55 1 0 0 0 0 + 3 15 2 0 0 0 0 + 3 16 2 0 0 0 0 + 3 21 1 0 0 0 0 + 3 59 1 0 0 0 0 + 29 4 1 6 0 0 0 + 4 38 1 0 0 0 0 + 30 5 1 1 0 0 0 + 5 40 1 0 0 0 0 + 6 35 1 0 0 0 0 + 6 44 1 0 0 0 0 + 7 35 2 0 0 0 0 + 8 40 2 0 0 0 0 + 9 43 1 0 0 0 0 + 9 50 1 0 0 0 0 + 10 48 1 0 0 0 0 + 10 52 1 0 0 0 0 + 11 49 1 0 0 0 0 + 11 53 1 0 0 0 0 + 12 51 1 0 0 0 0 + 12 54 1 0 0 0 0 + 17 26 1 0 0 0 0 + 17 27 1 0 0 0 0 + 17 32 1 0 0 0 0 + 18 31 1 0 0 0 0 + 18 37 1 0 0 0 0 + 18 78 1 0 0 0 0 + 19 57 1 0 0 0 0 + 19104 1 0 0 0 0 + 20 56 1 0 0 0 0 + 20 57 1 0 0 0 0 + 20105 1 0 0 0 0 + 21108 1 0 0 0 0 + 21109 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 62 1 6 0 0 0 + 23 27 1 0 0 0 0 + 23 28 1 0 0 0 0 + 23 63 1 6 0 0 0 + 24 26 1 0 0 0 0 + 24 64 1 0 0 0 0 + 24 65 1 0 0 0 0 + 25 29 1 0 0 0 0 + 25 35 1 1 0 0 0 + 25 66 1 0 0 0 0 + 26 31 1 0 0 0 0 + 26 67 1 1 0 0 0 + 27 68 1 0 0 0 0 + 27 69 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 70 1 0 0 0 0 + 28 71 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 72 1 0 0 0 0 + 30 73 1 0 0 0 0 + 31 34 2 0 0 0 0 + 32 33 1 0 0 0 0 + 32 74 1 0 0 0 0 + 32 75 1 0 0 0 0 + 33 34 1 0 0 0 0 + 33 76 1 0 0 0 0 + 33 77 1 0 0 0 0 + 34 36 1 0 0 0 0 + 36 37 2 0 0 0 0 + 36 39 1 0 0 0 0 + 37 41 1 0 0 0 0 + 38 79 1 0 0 0 0 + 38 80 1 0 0 0 0 + 38 81 1 0 0 0 0 + 39 42 2 0 0 0 0 + 39 82 1 0 0 0 0 + 40 45 1 0 0 0 0 + 41 43 2 0 0 0 0 + 41 83 1 0 0 0 0 + 42 43 1 0 0 0 0 + 42 84 1 0 0 0 0 + 44 85 1 0 0 0 0 + 44 86 1 0 0 0 0 + 44 87 1 0 0 0 0 + 45 46 2 0 0 0 0 + 45 47 1 0 0 0 0 + 46 49 1 0 0 0 0 + 46 88 1 0 0 0 0 + 47 48 2 0 0 0 0 + 47 89 1 0 0 0 0 + 48 51 1 0 0 0 0 + 49 51 2 0 0 0 0 + 50 90 1 0 0 0 0 + 50 91 1 0 0 0 0 + 50 92 1 0 0 0 0 + 52 93 1 0 0 0 0 + 52 94 1 0 0 0 0 + 52 95 1 0 0 0 0 + 53 96 1 0 0 0 0 + 53 97 1 0 0 0 0 + 53 98 1 0 0 0 0 + 54 99 1 0 0 0 0 + 54100 1 0 0 0 0 + 54101 1 0 0 0 0 + 55 56 1 0 0 0 0 + 55 58 2 0 0 0 0 + 56 60 2 0 0 0 0 + 57102 1 0 0 0 0 + 57103 1 0 0 0 0 + 58 59 1 0 0 0 0 + 58106 1 0 0 0 0 + 59 61 2 0 0 0 0 + 60 61 1 0 0 0 0 + 60107 1 0 0 0 0 +M END +> +24847843 + +> +1 + +> +1500 + +> +17 + +> +4 + +> +11 + +> +AAADcfB/vABkAAAAAAAAAAAAAAAAAWAAAAA8ePGCAAAAAFix9AAAHgYQQAAADT7h3iYzz/PJlAKoAyTyTHDCiDAlJyAImb0+7tiNZ/bFt5uWMSpn8B/K6af6/f/eoAYBCkICQYBADAYUhDSDAAAAAAAAAA== + +> +6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate + +> +6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester + +> +6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate + +> +6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate + +> +6-chloro-1,1-diketo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester + +> +InChI=1S/C33H40N2O9.C7H8ClN3O4S2/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19;8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3;1-2,10-11H,3H2,(H2,9,12,13)/t18-,22+,24-,27-,28+,31+;/m1./s1 + +> +NJKRHQRIYAWMRO-BQTSRIDJSA-N + +> +905.237856 + +> +C40H48ClN5O13S2 + +> +906.41782 + +> +COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl + +> +CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl + +> +253 + +> +905.237856 + +> +0 + +> +61 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +2 + +> +1 + +> +1 +5 +255 + +> +18 31 8 +18 37 8 +22 62 6 +23 63 6 +25 35 5 +26 67 5 +31 34 8 +34 36 8 +36 37 8 +36 39 8 +37 41 8 +39 42 8 +29 4 6 +41 43 8 +42 43 8 +45 46 8 +45 47 8 +46 49 8 +47 48 8 +48 51 8 +49 51 8 +30 5 5 +55 56 8 +55 58 8 +56 60 8 +58 59 8 +59 61 8 +60 61 8 + +$$$$ +473727 + -OEChem-06261205352D + + 59 64 0 0 0 0 0 0 0999 V2000 + 4.3062 -0.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3062 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8784 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8784 -1.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7226 -0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9136 0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9136 -0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2524 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2524 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9955 -1.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1184 -1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1184 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9844 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 -0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0181 1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9844 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0170 -2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6634 -2.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7844 0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7844 -0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8668 1.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7063 -3.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3527 -3.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7156 0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3742 -3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7156 -1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7270 2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9951 2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6594 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6594 -0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7154 3.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9835 3.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8437 3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3176 0.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6418 -0.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5668 -1.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3595 -1.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1184 -1.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1184 1.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2522 0.1963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4336 -0.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7478 -0.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6347 1.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0829 2.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4015 1.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6029 -1.6891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2700 -2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0997 -3.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7668 -4.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7084 1.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1816 -4.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7084 -1.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2675 2.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4618 2.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1951 0.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1951 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2488 3.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4430 3.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8365 4.4653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 8 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 13 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 16 2 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 34 1 0 0 0 0 + 6 35 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 36 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 10 17 2 0 0 0 0 + 10 18 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 39 1 0 0 0 0 + 13 16 1 0 0 0 0 + 14 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 15 45 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 46 1 0 0 0 0 + 18 23 2 0 0 0 0 + 18 47 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 24 2 0 0 0 0 + 20 26 2 0 0 0 0 + 21 27 2 0 0 0 0 + 21 28 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 48 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 29 1 0 0 0 0 + 24 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 26 30 1 0 0 0 0 + 26 52 1 0 0 0 0 + 27 31 1 0 0 0 0 + 27 53 1 0 0 0 0 + 28 32 2 0 0 0 0 + 28 54 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 55 1 0 0 0 0 + 30 56 1 0 0 0 0 + 31 33 2 0 0 0 0 + 31 57 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 58 1 0 0 0 0 + 33 59 1 0 0 0 0 +M END +> +473727 + +> +1 + +> +864 + +> +4 + +> +0 + +> +4 + +> +AAADceB7gAAAAAAAAAAAAAAAAAAAAQAAAAAwYMECAAAAAECBUAAAHAAAAAAACAiBEAAzwIMAAACgASRiRACCAAAhAgAIiAAQdJiIYGLAkZGUIAhggALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA== + +> +2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine + +> +2,2-diethyl-1,5-diphenylimidazo[4,5-b]phenazine + +> +2,2-diethyl-1,5-diphenylimidazo[4,5-b]phenazine + +> +2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine + +> +2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine + +> +InChI=1S/C29H26N4/c1-3-29(4-2)31-25-20-27-24(19-28(25)33(29)22-15-9-6-10-16-22)30-23-17-11-12-18-26(23)32(27)21-13-7-5-8-14-21/h5-20H,3-4H2,1-2H3 + +> +UOOUPHIKFMZJEA-UHFFFAOYSA-N + +> +6.5 + +> +430.215747 + +> +C29H26N4 + +> +430.54354 + +> +CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)CC + +> +CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)CC + +> +31.2 + +> +430.215747 + +> +0 + +> +33 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +10 17 8 +10 18 8 +11 16 8 +12 13 8 +13 16 8 +17 22 8 +18 23 8 +19 20 8 +19 24 8 +20 26 8 +21 27 8 +21 28 8 +22 25 8 +23 25 8 +24 29 8 +26 30 8 +27 31 8 +28 32 8 +29 30 8 +31 33 8 +32 33 8 +8 11 8 +8 9 8 +9 12 8 + +$$$$ +473726 + -OEChem-06261205352D + + 56 61 0 1 0 0 0 0 0999 V2000 + 3.5998 -0.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5998 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1720 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1720 -1.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0162 -0.1891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 + 4.5460 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2072 0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5460 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2072 -0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2892 -1.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4121 -1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2781 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4121 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2781 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3117 1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0781 0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3107 -2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9570 -2.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0781 -0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1605 1.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 -3.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6464 -3.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0093 0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0093 -1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6678 -3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0207 2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2887 2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9530 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9530 -0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0091 3.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2772 3.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1374 3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6112 0.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9354 -0.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8428 -0.2753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7056 -1.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5716 -1.2785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4121 -1.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4121 1.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9283 1.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3765 2.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6951 1.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8966 -1.6891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5637 -2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0021 1.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3933 -3.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0604 -4.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0021 -1.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4752 -4.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5612 2.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7554 2.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4888 0.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4888 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5424 3.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7367 3.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1302 4.4653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 8 2 0 0 0 0 + 3 12 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 14 2 0 0 0 0 + 4 19 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 15 1 0 0 0 0 + 7 33 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 9 37 1 0 0 0 0 + 10 17 2 0 0 0 0 + 10 18 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 23 2 0 0 0 0 + 17 21 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 44 1 0 0 0 0 + 19 24 2 0 0 0 0 + 20 26 2 0 0 0 0 + 20 27 1 0 0 0 0 + 21 25 2 0 0 0 0 + 21 46 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 47 1 0 0 0 0 + 23 28 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 29 1 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 26 30 1 0 0 0 0 + 26 50 1 0 0 0 0 + 27 31 2 0 0 0 0 + 27 51 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 52 1 0 0 0 0 + 29 53 1 0 0 0 0 + 30 32 2 0 0 0 0 + 30 54 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 55 1 0 0 0 0 + 32 56 1 0 0 0 0 +M END +> +473726 + +> +1 + +> +855 + +> +4 + +> +0 + +> +3 + +> +AAADceB7gAAAAAAAAAAAAAAAAAAAAQAAAAAwYMECAAAAAECBUAAAHAAAAAAACAiBEAAzwIMAAACgASRiRACCAAAhAgAIiAAQdJiIYGLAkZGUIAhggALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA== + +> +2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine + +> +2-ethyl-2-methyl-1,5-diphenylimidazo[4,5-b]phenazine + +> +2-ethyl-2-methyl-1,5-diphenylimidazo[4,5-b]phenazine + +> +2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine + +> +2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine + +> +InChI=1S/C28H24N4/c1-3-28(2)30-24-19-26-23(18-27(24)32(28)21-14-8-5-9-15-21)29-22-16-10-11-17-25(22)31(26)20-12-6-4-7-13-20/h4-19H,3H2,1-2H3 + +> +YQCDIJPZZOKCLA-UHFFFAOYSA-N + +> +6 + +> +416.200097 + +> +C28H24N4 + +> +416.51696 + +> +CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)C + +> +CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)C + +> +31.2 + +> +416.200097 + +> +0 + +> +32 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +10 17 8 +10 18 8 +11 14 8 +12 13 8 +12 14 8 +16 19 8 +16 23 8 +17 21 8 +18 22 8 +19 24 8 +20 26 8 +20 27 8 +21 25 8 +22 25 8 +23 28 8 +24 29 8 +26 30 8 +27 31 8 +28 29 8 +30 32 8 +31 32 8 +5 9 3 +6 11 8 +6 8 8 +8 13 8 + +$$$$ diff -r 000000000000 -r 1b8b6787dfbb test-data/CID_2244.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CID_2244.sdf Mon May 22 03:02:39 2017 -0400 @@ -0,0 +1,155 @@ +2244 + -OEChem-05151212332D + + 21 21 0 0 0 0 0 0 0999 V2000 + 3.7320 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5981 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8660 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0611 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8671 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8671 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 12 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 2 0 0 0 0 + 6 8 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 20 1 0 0 0 0 +M END +> +2244 + +> +1 + +> +212 + +> +4 + +> +1 + +> +3 + +> +AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA== + +> +2-acetoxybenzoic acid + +> +2-acetyloxybenzoic acid + +> +2-acetyloxybenzoic acid + +> +2-acetyloxybenzoic acid + +> +2-acetoxybenzoic acid + +> +InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) + +> +BSYNRYMUTXBXSQ-UHFFFAOYSA-N + +> +1.2 + +> +180.042259 + +> +C9H8O4 + +> +180.15742 + +> +CC(=O)OC1=CC=CC=C1C(=O)O + +> +CC(=O)OC1=CC=CC=C1C(=O)O + +> +63.6 + +> +180.042259 + +> +0 + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +5 6 8 +5 7 8 +6 8 8 +7 9 8 +8 10 8 +9 10 8 + +$$$$ + diff -r 000000000000 -r 1b8b6787dfbb test-data/aliginit_scores.tabular.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/aliginit_scores.tabular.tabular Mon May 22 03:02:39 2017 -0400 @@ -0,0 +1,1 @@ +2244 89.8904 2244 89.8904 89.8904 0 89.8904 5 1 1 1 diff -r 000000000000 -r 1b8b6787dfbb test-data/align-it_Search_on_CID2244.phar --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/align-it_Search_on_CID2244.phar Mon May 22 03:02:39 2017 -0400 @@ -0,0 +1,7 @@ +NAME +HYBL 5.63852 -1.334 0 0.7 0 -1.77636e-15 -2.22045e-16 0 +HYBH 6.3301 1.44 0 1 1 7.19612 1.94001 0 +HACC 3.732 -0.06 0 1 1 3.7319 0.94 0 +HACC 4.5981 1.44 0 1 1 3.73208 1.94001 0 +HACC 2.866 -1.56 0 1 1 2.866 -2.56 0 +$$$$ diff -r 000000000000 -r 1b8b6787dfbb test-data/align-it_Search_on_CID2244.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/align-it_Search_on_CID2244.sdf Mon May 22 03:02:39 2017 -0400 @@ -0,0 +1,163 @@ +2244 + OpenBabel05221700322D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 3.7320 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5981 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8660 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0611 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8671 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8671 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 12 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 2 0 0 0 0 + 6 8 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 20 1 0 0 0 0 +M END +> +2244 + +> +1 + +> +212 + +> +4 + +> +1 + +> +3 + +> +AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA== + +> +2-acetoxybenzoic acid + +> +2-acetyloxybenzoic acid + +> +2-acetyloxybenzoic acid + +> +2-acetyloxybenzoic acid + +> +2-acetoxybenzoic acid + +> +InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) + +> +BSYNRYMUTXBXSQ-UHFFFAOYSA-N + +> +1.2 + +> +180.042259 + +> +C9H8O4 + +> +180.15742 + +> +CC(=O)OC1=CC=CC=C1C(=O)O + +> +CC(=O)OC1=CC=CC=C1C(=O)O + +> +63.6 + +> +180.042259 + +> +0 + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +5 6 8 +5 7 8 +6 8 8 +7 9 8 +8 10 8 +9 10 8 + +> +1 + +> +1 + +> +1 + +$$$$ diff -r 000000000000 -r 1b8b6787dfbb test-data/alignit_Create_Phar_DB_6mol.phar --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/alignit_Create_Phar_DB_6mol.phar Mon May 22 03:02:39 2017 -0400 @@ -0,0 +1,84 @@ +3639 +HYBL 5.135 0.2327 0 0.7 0 0 0 0 +HDON 7.801 -0.2881 0 1 1 8.66511 -0.791402 0 +HDON 6.895 1.2674 0 1 1 6.88356 2.26733 0 +HDON 2.5369 -1.2673 0 1 1 1.67086 -1.76727 0 +HACC 7.3849 -1.6737 0 1 1 7.87483 -2.54546 0 +HACC 6.385 -1.6622 0 1 1 5.87501 -2.52238 0 +HACC 3.903 -1.6333 0 1 1 4.40301 -2.49932 0 +HACC 2.903 0.0987 0 1 1 2.40299 0.964719 0 +$$$$ +3440 +HYBL 2.76694 -3.69567 0 0.7 0 0 0 0 +HYBL 3.73203 0.8644 0 0.7 0 0 0 0 +HYBH 6.3301 0.3644 0 1 1 7.19612 0.864411 0 +HDON 3.732 -1.1356 0 1 1 4.59802 -1.63561 0 +HDON 3.732 3.8644 0 1 1 3.732 4.8644 0 +HACC 3.675 -3.2234 0 1 1 4.62607 -2.91443 0 +HACC 4.732 2.8644 0 1 1 5.732 2.8644 0 +HACC 2.732 2.8644 0 1 1 1.732 2.8644 0 +HACC 5.4641 -1.1356 0 1 1 5.4641 -2.1356 0 +$$$$ +5770 +HYBL 6.16242 1.84504 0 0.7 0 0 0 0 +HYBL 4.62364 2.39911 0 0.7 0 0 0 0 +HYBL 14.9777 -0.177867 0 0.7 0 0 0 0 +HDON 6.1621 0.9988 0 1 1 6.1603 -0.00119838 0 +HACC 10.954 -2.0697 0 1 1 10.282 -2.81028 0 +HACC 12.3536 -0.5153 0 1 1 12.6664 -1.46512 0 +HACC 9.2094 -2.5737 0 1 1 10.1851 -2.79299 0 +HACC 7.9357 -1.3999 0 1 1 6.96002 -1.1807 0 +HACC 12.7071 1.1803 0 1 1 12.3944 2.13016 0 +HACC 2.6726 1.9031 0 1 1 2.36798 0.950627 0 +HACC 16.3102 1.3136 0 1 1 17.2892 1.10959 0 +HACC 15.6031 -2.0776 0 1 1 16.582 -2.28179 0 +HACC 16.9356 -0.5862 0 1 1 17.2483 -1.53604 0 +HACC 8.6152 2.1163 0 1 1 7.62744 1.96034 0 +HYBL 7.40226 2.93747 0 0.7 0 0 0 0 +$$$$ +24847843 +HYBL 4.6212 11.4143 0 0.7 0 0 0 0 +HYBL 3.08244 11.9684 0 0.7 0 0 0 0 +HYBL 13.4365 9.39135 0 0.7 0 0 0 0 +HYBL 8.19057 2.12 0 0.7 0 0 0 0 +HDON 4.6209 10.5681 0 1 1 4.6191 9.5681 0 +HDON 10.8566 1.5992 0 1 1 11.7207 1.09594 0 +HDON 9.9505 3.1547 0 1 1 9.93887 4.15463 0 +HDON 5.5925 0.62 0 1 1 4.72648 0.119989 0 +HACC 9.4128 7.4995 0 1 1 8.74088 6.75888 0 +HACC 10.8123 9.0539 0 1 1 11.1249 8.10401 0 +HACC 7.6682 6.9956 0 1 1 8.64388 6.7764 0 +HACC 6.3945 8.1694 0 1 1 5.41882 8.3886 0 +HACC 11.1659 10.7495 0 1 1 10.8532 11.6994 0 +HACC 1.1314 11.4723 0 1 1 0.826806 10.5198 0 +HACC 14.769 10.8828 0 1 1 15.7479 10.6786 0 +HACC 14.0618 7.4917 0 1 1 15.0408 7.28767 0 +HACC 15.3944 8.9831 0 1 1 15.7072 8.03328 0 +HACC 10.4405 0.2136 0 1 1 10.9305 -0.658117 0 +HACC 9.4405 0.2252 0 1 1 8.93047 -0.634955 0 +HACC 6.9585 0.254 0 1 1 7.45851 -0.612019 0 +HACC 5.9585 1.986 0 1 1 5.45849 2.85202 0 +HACC 7.0739 11.6855 0 1 1 6.08703 11.524 0 +HYBL 5.86105 12.5068 0 0.7 0 0 0 0 +$$$$ +473727 +HYBL 6.1184 -0.1891 0 0.7 0 0 0 0 +HYBL 3.64759 -3.15249 0 0.7 0 0 0 0 +HYBL 7.8824 -0.189083 0 0.7 0 0 0 0 +HYBL 9.98896 -0.303677 0 0.7 0 0 0 0 +HYBL 7.87839 3.11341 0 0.7 0 0 0 0 +HACC 4.3062 0.6156 0 1 1 3.99553 1.56612 0 +HACC 7.8784 -1.2237 0 1 1 7.86695 -2.22363 0 +HYBL 3.0181 1.3932 0 0.7 0 0 0 0 +HYBL 2 -0.3701 0 0.7 0 0 0 0 +$$$$ +473726 +HYBL 5.41207 -0.1891 0 0.7 0 0 0 0 +HYBL 2.92103 -3.14557 0 0.7 0 0 0 0 +HYBL 7.17607 -0.189083 0 0.7 0 0 0 0 +HYBL 9.28261 -0.303677 0 0.7 0 0 0 0 +HYBL 7.17208 3.11341 0 0.7 0 0 0 0 +HACC 3.5998 0.6156 0 1 1 3.28913 1.56612 0 +HACC 7.172 -1.2237 0 1 1 7.16036 -2.22363 0 +HYBL 2.3117 1.3932 0 0.7 0 0 0 0 +$$$$ diff -r 000000000000 -r 1b8b6787dfbb test-data/alignit_on_CID2244.phar --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/alignit_on_CID2244.phar Mon May 22 03:02:39 2017 -0400 @@ -0,0 +1,7 @@ +2244 +HYBL 5.63852 -1.334 0 0.7 0 0 0 0 +HYBH 6.3301 1.44 0 1 1 7.19612 1.94001 0 +HACC 3.732 -0.06 0 1 1 3.7319 0.94 0 +HACC 4.5981 1.44 0 1 1 3.73208 1.94001 0 +HACC 2.866 -1.56 0 1 1 2.866 -2.56 0 +$$$$ diff -r 000000000000 -r 1b8b6787dfbb test-data/reference.phar --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/reference.phar Mon May 22 03:02:39 2017 -0400 @@ -0,0 +1,84 @@ +3639 +HYBL 5.135 0.2327 0 0.7 0 0 0 0 +HDON 7.801 -0.2881 0 1 1 8.66511 -0.791402 0 +HDON 6.895 1.2674 0 1 1 6.88356 2.26733 0 +HDON 2.5369 -1.2673 0 1 1 1.67086 -1.76727 0 +HACC 7.3849 -1.6737 0 1 1 7.87483 -2.54546 0 +HACC 6.385 -1.6622 0 1 1 5.87501 -2.52238 0 +HACC 3.903 -1.6333 0 1 1 4.40301 -2.49932 0 +HACC 2.903 0.0987 0 1 1 2.40299 0.964719 0 +$$$$ +3440 +HYBL 2.76694 -3.69567 0 0.7 0 0 0 0 +HYBL 3.73203 0.8644 0 0.7 0 0 0 0 +HYBH 6.3301 0.3644 0 1 1 7.19612 0.864411 0 +HDON 3.732 -1.1356 0 1 1 4.59802 -1.63561 0 +HDON 3.732 3.8644 0 1 1 3.732 4.8644 0 +HACC 3.675 -3.2234 0 1 1 4.62607 -2.91443 0 +HACC 4.732 2.8644 0 1 1 5.732 2.8644 0 +HACC 2.732 2.8644 0 1 1 1.732 2.8644 0 +HACC 5.4641 -1.1356 0 1 1 5.4641 -2.1356 0 +$$$$ +5770 +HYBL 6.16242 1.84504 0 0.7 0 0 0 0 +HYBL 4.62364 2.39911 0 0.7 0 0 0 0 +HYBL 14.9777 -0.177867 0 0.7 0 0 0 0 +HDON 6.1621 0.9988 0 1 1 6.1603 -0.00119838 0 +HACC 10.954 -2.0697 0 1 1 10.282 -2.81028 0 +HACC 12.3536 -0.5153 0 1 1 12.6664 -1.46512 0 +HACC 9.2094 -2.5737 0 1 1 10.1851 -2.79299 0 +HACC 7.9357 -1.3999 0 1 1 6.96002 -1.1807 0 +HACC 12.7071 1.1803 0 1 1 12.3944 2.13016 0 +HACC 2.6726 1.9031 0 1 1 2.36798 0.950627 0 +HACC 16.3102 1.3136 0 1 1 17.2892 1.10959 0 +HACC 15.6031 -2.0776 0 1 1 16.582 -2.28179 0 +HACC 16.9356 -0.5862 0 1 1 17.2483 -1.53604 0 +HACC 8.6152 2.1163 0 1 1 7.62744 1.96034 0 +HYBL 7.40226 2.93747 0 0.7 0 0 0 0 +$$$$ +24847843 +HYBL 4.6212 11.4143 0 0.7 0 0 0 0 +HYBL 8.19057 2.12 0 0.7 0 0 0 0 +HYBL 3.08244 11.9684 0 0.7 0 0 0 0 +HYBL 13.4365 9.39135 0 0.7 0 0 0 0 +HDON 4.6209 10.5681 0 1 1 4.6191 9.5681 0 +HDON 10.8566 1.5992 0 1 1 11.7207 1.09594 0 +HDON 9.9505 3.1547 0 1 1 9.93887 4.15463 0 +HDON 5.5925 0.62 0 1 1 4.72648 0.119989 0 +HACC 9.4128 7.4995 0 1 1 8.74088 6.75888 0 +HACC 10.8123 9.0539 0 1 1 11.1249 8.10401 0 +HACC 7.6682 6.9956 0 1 1 8.64388 6.7764 0 +HACC 6.3945 8.1694 0 1 1 5.41882 8.3886 0 +HACC 11.1659 10.7495 0 1 1 10.8532 11.6994 0 +HACC 1.1314 11.4723 0 1 1 0.826806 10.5198 0 +HACC 14.769 10.8828 0 1 1 15.7479 10.6786 0 +HACC 14.0618 7.4917 0 1 1 15.0408 7.28767 0 +HACC 15.3944 8.9831 0 1 1 15.7072 8.03328 0 +HACC 10.4405 0.2136 0 1 1 10.9305 -0.658117 0 +HACC 9.4405 0.2252 0 1 1 8.93047 -0.634955 0 +HACC 6.9585 0.254 0 1 1 7.45851 -0.612019 0 +HACC 5.9585 1.986 0 1 1 5.45849 2.85202 0 +HACC 7.0739 11.6855 0 1 1 6.08703 11.524 0 +HYBL 5.86105 12.5068 0 0.7 0 0 0 0 +$$$$ +473727 +HYBL 6.1184 -0.1891 0 0.7 0 0 0 0 +HYBL 7.8824 -0.189083 0 0.7 0 0 0 0 +HYBL 9.98896 -0.303677 0 0.7 0 0 0 0 +HYBL 3.64759 -3.15249 0 0.7 0 0 0 0 +HYBL 7.87839 3.11341 0 0.7 0 0 0 0 +HACC 4.3062 0.6156 0 1 1 3.99553 1.56612 0 +HACC 7.8784 -1.2237 0 1 1 7.86695 -2.22363 0 +HYBL 3.0181 1.3932 0 0.7 0 0 0 0 +HYBL 2 -0.3701 0 0.7 0 0 0 0 +$$$$ +473726 +HYBL 5.41207 -0.1891 0 0.7 0 0 0 0 +HYBL 7.17607 -0.189083 0 0.7 0 0 0 0 +HYBL 9.28261 -0.303677 0 0.7 0 0 0 0 +HYBL 2.92103 -3.14557 0 0.7 0 0 0 0 +HYBL 7.17208 3.11341 0 0.7 0 0 0 0 +HACC 3.5998 0.6156 0 1 1 3.28913 1.56612 0 +HACC 7.172 -1.2237 0 1 1 7.16036 -2.22363 0 +HYBL 2.3117 1.3932 0 0.7 0 0 0 0 +$$$$