Mercurial > repos > bgruening > silicos_it
diff align-it/test_data/align-it_Search_on_CID2244.sdf @ 5:987524196f3e
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| author | bgruening |
|---|---|
| date | Sat, 11 May 2013 17:14:14 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/align-it/test_data/align-it_Search_on_CID2244.sdf Sat May 11 17:14:14 2013 -0400 @@ -0,0 +1,1556 @@ +3639 + OpenBabel07171214472D + + 25 26 0 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 +> <PUBCHEM_COMPOUND_CID> +3639 + +> <PUBCHEM_COMPOUND_CANONICALIZED> +1 + +> <PUBCHEM_CACTVS_COMPLEXITY> +494 + +> <PUBCHEM_CACTVS_HBOND_ACCEPTOR> +7 + +> <PUBCHEM_CACTVS_HBOND_DONOR> +3 + +> <PUBCHEM_CACTVS_ROTATABLE_BOND> +1 + +> <PUBCHEM_CACTVS_SUBSKEYS> +AAADccBjOABkAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHAYQQAAACAqBUCQxwYLAAAKAACRCQHDCABAhBwAAiJwIZoiIICLBkpGEIAhgkAJIyCcQAAAAAAYAAEIAAYAADAAAhAADAAAAAAAAAA== + +> <PUBCHEM_IUPAC_OPENEYE_NAME> +6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide + +> <PUBCHEM_IUPAC_CAS_NAME> +6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide + +> <PUBCHEM_IUPAC_NAME> +6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide + +> <PUBCHEM_IUPAC_SYSTEMATIC_NAME> +6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide + +> <PUBCHEM_IUPAC_TRADITIONAL_NAME> +6-chloro-1,1-diketo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide + +> <PUBCHEM_IUPAC_INCHI> +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) + +> <PUBCHEM_IUPAC_INCHIKEY> +JZUFKLXOESDKRF-UHFFFAOYSA-N + +> <PUBCHEM_XLOGP3> +-0.1 + +> <PUBCHEM_EXACT_MASS> +296.964475 + +> <PUBCHEM_MOLECULAR_FORMULA> +C7H8ClN3O4S2 + +> <PUBCHEM_MOLECULAR_WEIGHT> +297.73912 + +> <PUBCHEM_OPENEYE_CAN_SMILES> +C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl + +> <PUBCHEM_OPENEYE_ISO_SMILES> +C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl + +> <PUBCHEM_CACTVS_TPSA> +135 + +> <PUBCHEM_MONOISOTOPIC_WEIGHT> +296.964475 + +> <PUBCHEM_TOTAL_CHARGE> +0 + +> <PUBCHEM_HEAVY_ATOM_COUNT> +17 + +> <PUBCHEM_ATOM_DEF_STEREO_COUNT> +0 + +> <PUBCHEM_ATOM_UDEF_STEREO_COUNT> +0 + +> <PUBCHEM_BOND_DEF_STEREO_COUNT> +0 + +> <PUBCHEM_BOND_UDEF_STEREO_COUNT> +0 + +> <PUBCHEM_ISOTOPIC_ATOM_COUNT> +0 + +> <PUBCHEM_COMPONENT_COUNT> +1 + +> <PUBCHEM_CACTVS_TAUTO_COUNT> +1 + +> <PUBCHEM_COORDINATE_TYPE> +1 +5 +255 + +> <PUBCHEM_BONDANNOTATIONS> +11 12 8 +11 14 8 +12 16 8 +14 15 8 +15 17 8 +16 17 8 + +> <PHARAO_TANIMOTO> +1 + +> <PHARAO_TVERSKY_REF> +1 + +> <PHARAO_TVERSKY_DB> +1 + +$$$$ +3440 + OpenBabel07171214472D + + 32 33 0 0 0 0 0 0 0 0999 V2000 + 3.3562 1.2701 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3313 -0.7297 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6130 2.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8205 -1.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8421 0.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7827 -1.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6673 -0.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8200 1.2271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4591 -1.2189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9478 0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2034 -0.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9354 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0632 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8324 2.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0881 1.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2159 0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7046 2.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7951 -0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8215 3.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8021 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2913 3.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0555 -1.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2206 2.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6275 2.8122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3530 0.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0958 1.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3659 4.1298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4514 -1.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9261 -0.9023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0613 4.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9070 2.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3158 -2.0894 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 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+4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid + +> <PUBCHEM_IUPAC_SYSTEMATIC_NAME> +4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid + +> <PUBCHEM_IUPAC_TRADITIONAL_NAME> +4-chloro-2-(2-furfurylamino)-5-sulfamoyl-benzoic acid + +> <PUBCHEM_IUPAC_INCHI> +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) + +> <PUBCHEM_IUPAC_INCHIKEY> +ZZUFCTLCJUWOSV-UHFFFAOYSA-N + +> <PUBCHEM_XLOGP3> +2 + +> <PUBCHEM_EXACT_MASS> +330.00772 + +> <PUBCHEM_MOLECULAR_FORMULA> +C12H11ClN2O5S + +> <PUBCHEM_MOLECULAR_WEIGHT> +330.74414 + +> <PUBCHEM_OPENEYE_CAN_SMILES> +C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl + +> <PUBCHEM_OPENEYE_ISO_SMILES> +C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl + +> <PUBCHEM_CACTVS_TPSA> +131 + +> <PUBCHEM_MONOISOTOPIC_WEIGHT> +330.00772 + +> <PUBCHEM_TOTAL_CHARGE> +0 + +> <PUBCHEM_HEAVY_ATOM_COUNT> +21 + +> <PUBCHEM_ATOM_DEF_STEREO_COUNT> +0 + +> <PUBCHEM_ATOM_UDEF_STEREO_COUNT> +0 + +> <PUBCHEM_BOND_DEF_STEREO_COUNT> +0 + +> <PUBCHEM_BOND_UDEF_STEREO_COUNT> +0 + +> <PUBCHEM_ISOTOPIC_ATOM_COUNT> +0 + +> <PUBCHEM_COMPONENT_COUNT> +1 + +> <PUBCHEM_CACTVS_TAUTO_COUNT> +4 + +> <PUBCHEM_COORDINATE_TYPE> +1 +5 +255 + +> <PUBCHEM_BONDANNOTATIONS> +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 + +> <PHARAO_TANIMOTO> +0.525032 + +> <PHARAO_TVERSKY_REF> +0.756062 + +> <PHARAO_TVERSKY_DB> +0.63211 + +$$$$ +5770 + OpenBabel07171214472D + + 84 89 0 0 1 0 0 0 0 0999 V2000 + 4.2025 4.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3618 2.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1464 6.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5991 7.2935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9170 2.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1028 11.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1537 -1.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0433 0.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1582 -1.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8374 5.7642 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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 +> <PUBCHEM_COMPOUND_CID> +5770 + +> <PUBCHEM_COMPOUND_CANONICALIZED> +1 + +> <PUBCHEM_CACTVS_COMPLEXITY> +1000 + +> <PUBCHEM_CACTVS_HBOND_ACCEPTOR> +10 + +> <PUBCHEM_CACTVS_HBOND_DONOR> +1 + +> <PUBCHEM_CACTVS_ROTATABLE_BOND> +10 + +> <PUBCHEM_CACTVS_SUBSKEYS> +AAADcfB/PAAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFix9AAAHgAQAAAADTzhngYyzvPJlACoAyTyTACCiCAlIiAImSE+7NgNZ/bEtZuWMSpn8B3K6Yf6/f/eoAABCgACQABAAAYUADSAAAAAAAAAAA== + +> <PUBCHEM_IUPAC_OPENEYE_NAME> +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 + +> <PUBCHEM_IUPAC_CAS_NAME> +(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 + +> <PUBCHEM_IUPAC_NAME> +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 + +> <PUBCHEM_IUPAC_SYSTEMATIC_NAME> +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 + +> <PUBCHEM_IUPAC_TRADITIONAL_NAME> +(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 + +> <PUBCHEM_IUPAC_INCHI> +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 + +> <PUBCHEM_IUPAC_INCHIKEY> +QEVHRUUCFGRFIF-MDEJGZGSSA-N + +> <PUBCHEM_XLOGP3_AA> +4 + +> <PUBCHEM_EXACT_MASS> +608.273381 + +> <PUBCHEM_MOLECULAR_FORMULA> +C33H40N2O9 + +> <PUBCHEM_MOLECULAR_WEIGHT> +608.6787 + +> <PUBCHEM_OPENEYE_CAN_SMILES> +COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC + +> <PUBCHEM_OPENEYE_ISO_SMILES> +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 + +> <PUBCHEM_CACTVS_TPSA> +118 + +> <PUBCHEM_MONOISOTOPIC_WEIGHT> +608.273381 + +> <PUBCHEM_TOTAL_CHARGE> +0 + +> <PUBCHEM_HEAVY_ATOM_COUNT> +44 + +> <PUBCHEM_ATOM_DEF_STEREO_COUNT> +6 + +> <PUBCHEM_ATOM_UDEF_STEREO_COUNT> +0 + +> <PUBCHEM_BOND_DEF_STEREO_COUNT> +0 + +> 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59 61 2 0 0 0 0 + 60 61 1 0 0 0 0 + 60107 1 0 0 0 0 +M END +> <PUBCHEM_COMPOUND_CID> +24847843 + +> <PUBCHEM_COMPOUND_CANONICALIZED> +1 + +> <PUBCHEM_CACTVS_COMPLEXITY> +1500 + +> <PUBCHEM_CACTVS_HBOND_ACCEPTOR> +17 + +> <PUBCHEM_CACTVS_HBOND_DONOR> +4 + +> <PUBCHEM_CACTVS_ROTATABLE_BOND> +11 + +> <PUBCHEM_CACTVS_SUBSKEYS> +AAADcfB/vABkAAAAAAAAAAAAAAAAAWAAAAA8ePGCAAAAAFix9AAAHgYQQAAADT7h3iYzz/PJlAKoAyTyTHDCiDAlJyAImb0+7tiNZ/bFt5uWMSpn8B/K6af6/f/eoAYBCkICQYBADAYUhDSDAAAAAAAAAA== + +> <PUBCHEM_IUPAC_OPENEYE_NAME> +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 + +> <PUBCHEM_IUPAC_CAS_NAME> +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 + +> <PUBCHEM_IUPAC_NAME> +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 + +> <PUBCHEM_IUPAC_SYSTEMATIC_NAME> +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 + +> <PUBCHEM_IUPAC_TRADITIONAL_NAME> +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 + +> <PUBCHEM_IUPAC_INCHI> +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 + +> <PUBCHEM_IUPAC_INCHIKEY> +NJKRHQRIYAWMRO-BQTSRIDJSA-N + +> <PUBCHEM_EXACT_MASS> +905.237856 + +> <PUBCHEM_MOLECULAR_FORMULA> +C40H48ClN5O13S2 + +> <PUBCHEM_MOLECULAR_WEIGHT> +906.41782 + +> <PUBCHEM_OPENEYE_CAN_SMILES> +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 + +> <PUBCHEM_OPENEYE_ISO_SMILES> +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 + +> <PUBCHEM_CACTVS_TPSA> +253 + +> <PUBCHEM_MONOISOTOPIC_WEIGHT> +905.237856 + +> <PUBCHEM_TOTAL_CHARGE> +0 + +> <PUBCHEM_HEAVY_ATOM_COUNT> +61 + +> <PUBCHEM_ATOM_DEF_STEREO_COUNT> +6 + +> <PUBCHEM_ATOM_UDEF_STEREO_COUNT> +0 + +> <PUBCHEM_BOND_DEF_STEREO_COUNT> +0 + +> <PUBCHEM_BOND_UDEF_STEREO_COUNT> +0 + +> <PUBCHEM_ISOTOPIC_ATOM_COUNT> +0 + +> <PUBCHEM_COMPONENT_COUNT> +2 + +> <PUBCHEM_CACTVS_TAUTO_COUNT> +1 + +> <PUBCHEM_COORDINATE_TYPE> +1 +5 +255 + +> <PUBCHEM_BONDANNOTATIONS> +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 + +> <PHARAO_TANIMOTO> +0.328121 + +> <PHARAO_TVERSKY_REF> +1 + +> <PHARAO_TVERSKY_DB> +0.328121 + +$$$$ +473727 + OpenBabel07171214472D + + 59 64 0 0 0 0 0 0 0 0999 V2000 + 3.0702 -1.0529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0741 0.5565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6468 0.7779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6419 -1.2914 0.0000 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<PUBCHEM_CACTVS_HBOND_ACCEPTOR> +4 + +> <PUBCHEM_CACTVS_HBOND_DONOR> +0 + +> <PUBCHEM_CACTVS_ROTATABLE_BOND> +4 + +> <PUBCHEM_CACTVS_SUBSKEYS> +AAADceB7gAAAAAAAAAAAAAAAAAAAAQAAAAAwYMECAAAAAECBUAAAHAAAAAAACAiBEAAzwIMAAACgASRiRACCAAAhAgAIiAAQdJiIYGLAkZGUIAhggALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA== + +> <PUBCHEM_IUPAC_OPENEYE_NAME> +2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine + +> <PUBCHEM_IUPAC_CAS_NAME> +2,2-diethyl-1,5-diphenylimidazo[4,5-b]phenazine + +> <PUBCHEM_IUPAC_NAME> +2,2-diethyl-1,5-diphenylimidazo[4,5-b]phenazine + +> <PUBCHEM_IUPAC_SYSTEMATIC_NAME> +2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine + +> <PUBCHEM_IUPAC_TRADITIONAL_NAME> +2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine + +> <PUBCHEM_IUPAC_INCHI> +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 + +> <PUBCHEM_IUPAC_INCHIKEY> +UOOUPHIKFMZJEA-UHFFFAOYSA-N + +> <PUBCHEM_XLOGP3_AA> +6.5 + +> 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-2.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4233 -2.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5492 -0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6377 1.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4654 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1105 -3.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4842 0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4790 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1314 -3.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4991 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7671 2.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4266 0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4240 -0.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4899 3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7580 3.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6194 3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0854 0.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4078 -0.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3149 -0.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1757 -1.1959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0413 -1.3352 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