PC-Compounds ::= { { id { id cid 46371797 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { s, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 33, 33, 33 }, aid2 { 9, 18, 10, 21, 7, 8, 10, 16, 21, 45, 17, 30, 31, 9, 11, 14, 34, 35, 19, 15, 13, 38, 16, 17, 36, 37, 20, 21, 22, 23, 18, 24, 39, 40, 41, 42, 25, 20, 43, 44, 27, 46, 28, 47, 29, 48, 32, 49, 27, 28, 33, 50, 51, 32, 58, 52, 53, 54, 55, 56, 57, 59, 60, 61, 62 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 109077, 10, -4 }, { 118416, 10, -4 }, { 68516, 10, -4 }, { 104077, 10, -4 }, { 63346, 10, -4 }, { 29544, 10, -4 }, { 97842, 10, -4 }, { 99739, 10, -4 }, { 100068, 10, -4 }, { 114077, 10, -4 }, { 87937, 10, -4 }, { 46445, 10, -4 }, { 80247, 10, -4 }, { 105372, 10, -4 }, { 120312, 10, -4 }, { 53802, 10, -4 }, { 36901, 10, -4 }, { 118087, 10, -4 }, { 92542, 10, -4 }, { 82565, 10, -4 }, { 70703, 10, -4 }, { 115344, 10, -4 }, { 101033, 10, -4 }, { 130217, 10, -4 }, { 125612, 10, -4 }, { 116638, 10, -4 }, { 120977, 10, -4 }, { 106666, 10, -4 }, { 137907, 10, -4 }, { 2, 10, 0 }, { 31732, 10, -4 }, { 135589, 10, -4 }, { 122272, 10, -4 }, { 953, 10, -2 }, { 94705, 10, -4 }, { 43595, 10, -4 }, { 51373, 10, -4 }, { 86628, 10, -4 }, { 56652, 10, -4 }, { 48874, 10, -4 }, { 39751, 10, -4 }, { 31973, 10, -4 }, { 93991, 10, -4 }, { 78036, 10, -4 }, { 64703, 10, -4 }, { 118034, 10, -4 }, { 9485, 10, -3 }, { 131527, 10, -4 }, { 124163, 10, -4 }, { 12716, 10, -3 }, { 103976, 10, -4 }, { 2185, 10, -3 }, { 14083, 10, -4 }, { 1815, 10, -3 }, { 25682, 10, -4 }, { 33088, 10, -4 }, { 37782, 10, -4 }, { 143825, 10, -4 }, { 140118, 10, -4 }, { 127394, 10, -4 }, { 125764, 10, -4 }, { 117149, 10, -4 } }, y { { -26563, 10, -4 }, { 4353, 10, -4 }, { -3535, 10, -4 }, { -4657, 10, -4 }, { -20066, 10, -4 }, { -27644, 10, -4 }, { -12475, 10, -4 }, { 4353, 10, -4 }, { -22224, 10, -4 }, { -4657, 10, -4 }, { -9252, 10, -4 }, { -23855, 10, -4 }, { -16278, 10, -4 }, { 12615, 10, -4 }, { -12475, 10, -4 }, { -17082, 10, -4 }, { -20871, 10, -4 }, { -22225, 10, -4 }, { -29426, 10, -4 }, { -26433, 10, -4 }, { -13293, 10, -4 }, { 11868, 10, -4 }, { 21625, 10, -4 }, { -9252, 10, -4 }, { -29426, 10, -4 }, { 2914, 10, -3 }, { 2013, 10, -3 }, { 29887, 10, -4 }, { -16278, 10, -4 }, { -2466, 10, -3 }, { -37402, 10, -4 }, { -26433, 10, -4 }, { 37402, 10, -4 }, { 8682, 10, -4 }, { 734, 10, -4 }, { -29362, 10, -4 }, { -27618, 10, -4 }, { -3192, 10, -4 }, { -11576, 10, -4 }, { -13319, 10, -4 }, { -15365, 10, -4 }, { -17108, 10, -4 }, { -35454, 10, -4 }, { -30667, 10, -4 }, { -26116, 10, -4 }, { 6282, 10, -4 }, { 22088, 10, -4 }, { -3192, 10, -4 }, { -35455, 10, -4 }, { 19667, 10, -4 }, { 35473, 10, -4 }, { -18742, 10, -4 }, { -2281, 10, -3 }, { -30577, 10, -4 }, { -38758, 10, -4 }, { -43452, 10, -4 }, { -36046, 10, -4 }, { -14428, 10, -4 }, { -30668, 10, -4 }, { 3391, 10, -3 }, { 42525, 10, -4 }, { 40895, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 11, 13, 14, 14, 15, 15, 18, 19, 22, 23, 24, 25, 26, 26, 29 }, aid2 { 9, 11, 19, 13, 20, 22, 23, 18, 24, 25, 20, 27, 28, 29, 32, 27, 28, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 664, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000000000000003060 C0000580000000015000001E04100000000C08C1D80432C183C00008880225525000820000250A 1008889D0864C8082032E0D591842108609600E8C9871C88008E5000004000040100A000008000 080200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-(dimethylamino)propyl]-6-oxo-5-(p-tolylmethyl)benzo[b ][1,4]benzothiazepine-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-(dimethylamino)propyl]-5-[(4-methylphenyl)methyl]-6-o xo-3-benzo[b][1,4]benzothiazepinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-(dimethylamino)propyl]-5-[(4-methylphenyl)meth yl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-(dimethylamino)propyl]-5-[(4-methylphenyl)methyl]-6-o xobenzo[b][1,4]benzothiazepine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-(dimethylamino)propyl]-5-[(4-methylphenyl)methyl]-6-o xidanylidene-benzo[b][1,4]benzothiazepine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-(dimethylamino)propyl]-6-keto-5-(4-methylbenzyl)benzo [b][1,4]benzothiazepine-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H29N3O2S/c1-19-9-11-20(12-10-19)18-30-23-17-21 (26(31)28-15-6-16-29(2)3)13-14-25(23)33-24-8-5-4-7-22(24)27(30)32/h4-5,7-14,17 H,6,15-16,18H2,1-3H3,(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QTUVJOBAVRSIED-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.19804835" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H29N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)NCCCN(C)C)SC4=CC=CC=C4 C2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)NCCCN(C)C)SC4=CC=CC=C4 C2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 78, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.19804835" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }