Mercurial > repos > bgruening > silicos_it
view align-it/test_data/align-it_Search_on_CID2244.sdf @ 0:bb92d30b4f52 draft
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| author | bgruening |
|---|---|
| date | Thu, 15 Aug 2013 03:34:00 -0400 |
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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 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 > <PUBCHEM_COMPOUND_CID> 3440 > <PUBCHEM_COMPOUND_CANONICALIZED> 1 > <PUBCHEM_CACTVS_COMPLEXITY> 481 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> 7 > <PUBCHEM_CACTVS_HBOND_DONOR> 3 > <PUBCHEM_CACTVS_ROTATABLE_BOND> 5 > <PUBCHEM_CACTVS_SUBSKEYS> AAADccBzOABEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgYQSAAADA7h2CYwzYLABkKIAqzSyHDCCBAlJwAIiJmObsgOJjrFt7uHeajm0BHY+ceY2SKOBAQAgAICAIAICAEABAQBAAAAAAAAAA== > <PUBCHEM_IUPAC_OPENEYE_NAME> 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid > <PUBCHEM_IUPAC_CAS_NAME> 4-chloro-2-(2-furanylmethylamino)-5-sulfamoylbenzoic acid > <PUBCHEM_IUPAC_NAME> 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 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.3623 8.4177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7733 5.6163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3507 4.7493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2427 6.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 5.5638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2831 6.5967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3896 4.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8843 3.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 4.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8021 3.6921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7268 7.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8353 5.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7248 7.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2790 6.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 6.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9685 8.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1282 9.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 3.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8926 8.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 1.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1537 10.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9420 10.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0666 10.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 7.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 1.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4813 0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5962 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9862 12.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -0.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1514 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7158 -2.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3105 6.3292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8299 4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3191 7.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6496 6.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0705 5.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8175 7.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3275 4.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9868 4.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8222 3.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4815 3.6028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9245 4.0401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1834 3.6514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7669 5.2119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4302 5.6537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7785 6.3569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7276 7.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 8.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2007 3.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 3.0863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 3.3636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4128 8.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6257 10.4117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4919 10.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1219 7.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 7.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 6.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 1.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6551 0.2778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2767 11.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5340 12.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6959 12.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1933 -2.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7699 -1.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1095 -0.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 1.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 1.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 0.5176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 -2.8033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 -2.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 -2.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 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 0 0 0 0 15 49 1 6 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 1 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 1 0 0 0 20 2 1 0 0 0 0 20 56 1 6 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 > <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 > <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> 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 > <PHARAO_TANIMOTO> 0.19772 > <PHARAO_TVERSKY_REF> 0.503107 > <PHARAO_TVERSKY_DB> 0.2457 $$$$ 24847843 OpenBabel07171214472D 109115 0 0 1 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 6.3572 5.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7567 7.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 5.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 6.2821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1103 8.8622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 9.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7134 8.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0062 5.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3388 7.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3850 -1.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3850 -1.6621 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 4.0183 9.7982 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.5653 8.6808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8011 -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 2.5370 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 7.8352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3699 8.6092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6558 8.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 6.7982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3492 9.0551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0404 9.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4346 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 6.5645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7778 7.3708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3711 9.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 10.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7312 10.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 10.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 6.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 10.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 9.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3345 5.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 10.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4230 7.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2476 9.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 10.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 9.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 4.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4019 7.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 6.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0682 8.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0471 8.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6936 6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5968 10.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3598 7.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4007 9.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3401 4.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0050 7.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0011 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0011 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8011 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 -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 5.1351 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 4.0969 7.2101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9314 9.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 7.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 7.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1782 6.2067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 8.4278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6535 9.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0541 10.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 8.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4482 9.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 6.4344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9705 6.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 10.8356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 11.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 11.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 11.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 8.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2033 4.7946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9404 5.2693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4657 6.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 11.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 8.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 11.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 4.7931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5149 3.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 3.9528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3015 6.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8743 9.0428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 10.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0138 10.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0556 9.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9896 10.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2069 10.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8118 9.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8776 5.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9270 4.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8024 4.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4674 7.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4181 8.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5427 8.2546 0.0000 H 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 8.3368 -0.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8879 1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 -1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 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 2.5370 -1.8873 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 4 38 1 0 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 0 0 0 0 25 66 1 6 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 4 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 1 0 0 0 30 5 1 0 0 0 0 30 73 1 6 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 > <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 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 -0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0196 0.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 -2.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8820 -1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 0.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7515 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -2.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 -2.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5516 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5491 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6376 1.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1104 -3.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4841 0.8166 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 8.4790 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4990 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 0.2791 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 7.4898 3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 3.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 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 -0.2138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -1.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -1.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 -1.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 1.3674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 0.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 -0.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -0.9895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 1.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8541 1.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 1.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 -1.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 -3.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -4.1608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4784 1.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 -4.4911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4703 -1.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 1.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 1.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9631 0.5899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9590 -1.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 3.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6136 4.3977 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 > <PUBCHEM_COMPOUND_CID> 473727 > <PUBCHEM_COMPOUND_CANONICALIZED> 1 > <PUBCHEM_CACTVS_COMPLEXITY> 864 > <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 > <PUBCHEM_EXACT_MASS> 430.215747 > <PUBCHEM_MOLECULAR_FORMULA> C29H26N4 > <PUBCHEM_MOLECULAR_WEIGHT> 430.54354 > <PUBCHEM_OPENEYE_CAN_SMILES> CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)CC > <PUBCHEM_OPENEYE_ISO_SMILES> CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)CC > <PUBCHEM_CACTVS_TPSA> 31.2 > <PUBCHEM_MONOISOTOPIC_WEIGHT> 430.215747 > <PUBCHEM_TOTAL_CHARGE> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <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> 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 > <PHARAO_TANIMOTO> 0.171691 > <PHARAO_TVERSKY_REF> 0.381328 > <PHARAO_TVERSKY_DB> 0.237983 $$$$ 473726 OpenBabel07171214472D 56 61 0 0 1 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 6.6418 -1.2914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 -0.2468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0171 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 0.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 -0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 -2.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8820 -1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7516 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 0.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 1.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5517 0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -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 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 -1.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8883 1.3674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 1.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8541 1.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 1.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 -1.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4785 1.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 -3.2827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -4.1608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4703 -1.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 -4.4911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0389 1.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 1.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9632 0.5899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9591 -1.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 3.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2182 3.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 4.3977 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 > <PUBCHEM_COMPOUND_CID> 473726 > <PUBCHEM_COMPOUND_CANONICALIZED> 1 > <PUBCHEM_CACTVS_COMPLEXITY> 855 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> 4 > <PUBCHEM_CACTVS_HBOND_DONOR> 0 > <PUBCHEM_CACTVS_ROTATABLE_BOND> 3 > <PUBCHEM_CACTVS_SUBSKEYS> AAADceB7gAAAAAAAAAAAAAAAAAAAAQAAAAAwYMECAAAAAECBUAAAHAAAAAAACAiBEAAzwIMAAACgASRiRACCAAAhAgAIiAAQdJiIYGLAkZGUIAhggALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA== > <PUBCHEM_IUPAC_OPENEYE_NAME> 2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine > <PUBCHEM_IUPAC_CAS_NAME> 2-ethyl-2-methyl-1,5-diphenylimidazo[4,5-b]phenazine > <PUBCHEM_IUPAC_NAME> 2-ethyl-2-methyl-1,5-diphenylimidazo[4,5-b]phenazine > <PUBCHEM_IUPAC_SYSTEMATIC_NAME> 2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine > <PUBCHEM_IUPAC_TRADITIONAL_NAME> 2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine > <PUBCHEM_IUPAC_INCHI> 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 > <PUBCHEM_IUPAC_INCHIKEY> YQCDIJPZZOKCLA-UHFFFAOYSA-N > <PUBCHEM_XLOGP3_AA> 6 > <PUBCHEM_EXACT_MASS> 416.200097 > <PUBCHEM_MOLECULAR_FORMULA> C28H24N4 > <PUBCHEM_MOLECULAR_WEIGHT> 416.51696 > <PUBCHEM_OPENEYE_CAN_SMILES> CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)C > <PUBCHEM_OPENEYE_ISO_SMILES> CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)C > <PUBCHEM_CACTVS_TPSA> 31.2 > <PUBCHEM_MONOISOTOPIC_WEIGHT> 416.200097 > <PUBCHEM_TOTAL_CHARGE> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 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 > <PHARAO_TANIMOTO> 0.188319 > <PHARAO_TVERSKY_REF> 0.38133 > <PHARAO_TVERSKY_DB> 0.27117 $$$$