PC-Compounds ::= { { id { id cid 11957178 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 14, 17, 9, 18, 6, 9, 28, 12, 18, 32, 7, 8, 23, 8, 24, 25, 26, 27, 10, 11, 13, 12, 29, 14, 15, 30, 15, 31, 17, 18, 19, 20, 21, 33, 22, 34, 22, 35, 36 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 85033, 10, -4 }, { 44471, 10, -4 }, { 94372, 10, -4 }, { 39302, 10, -4 }, { 80033, 10, -4 }, { 29758, 10, -4 }, { 22984, 10, -4 }, { 2, 10, 0 }, { 46659, 10, -4 }, { 56203, 10, -4 }, { 63893, 10, -4 }, { 73798, 10, -4 }, { 58521, 10, -4 }, { 76023, 10, -4 }, { 68498, 10, -4 }, { 96268, 10, -4 }, { 94043, 10, -4 }, { 90033, 10, -4 }, { 106173, 10, -4 }, { 101568, 10, -4 }, { 113863, 10, -4 }, { 111545, 10, -4 }, { 33077, 10, -4 }, { 26747, 10, -4 }, { 17478, 10, -4 }, { 13851, 10, -4 }, { 20285, 10, -4 }, { 40658, 10, -4 }, { 62584, 10, -4 }, { 53992, 10, -4 }, { 69947, 10, -4 }, { 77343, 10, -4 }, { 107483, 10, -4 }, { 100119, 10, -4 }, { 119781, 10, -4 }, { 116074, 10, -4 } }, y { { -14026, 10, -4 }, { 9002, 10, -4 }, { 1689, 10, -3 }, { -753, 10, -3 }, { 788, 10, -3 }, { -4545, 10, -4 }, { 2812, 10, -4 }, { -6733, 10, -4 }, { -756, 10, -4 }, { -3741, 10, -4 }, { 3285, 10, -4 }, { 62, 10, -4 }, { -13896, 10, -4 }, { -9688, 10, -4 }, { -16889, 10, -4 }, { 62, 10, -4 }, { -9688, 10, -4 }, { 788, 10, -3 }, { 3285, 10, -4 }, { -1689, 10, -3 }, { -3741, 10, -4 }, { -13896, 10, -4 }, { 692, 10, -4 }, { 7739, 10, -4 }, { 5661, 10, -4 }, { -5938, 10, -4 }, { -12926, 10, -4 }, { -13579, 10, -4 }, { 9345, 10, -4 }, { -1813, 10, -3 }, { -22918, 10, -4 }, { 13466, 10, -4 }, { 9345, 10, -4 }, { -22918, 10, -4 }, { -1891, 10, -4 }, { -18131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 12, 13, 14, 16, 16, 17, 19, 20, 21 }, aid2 { 11, 13, 12, 14, 15, 15, 17, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 466, 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 "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 "2021.05.07" }, value binary '00000371C07B30004000000000000000000018000000000000003060 00000580000000014000001E04100000000C28C1D80430C182C00008880225525000820000250A 1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000 080200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-cyclopropyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carb oxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-cyclopropyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carb oxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-cyclopropyl-6-oxo-5H-benzo[b][1,4]benzothi azepine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-cyclopropyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carb oxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-cyclopropyl-6-oxidanylidene-5H-benzo[b][1,4]benzothiazep ine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-cyclopropyl-6-keto-5H-benzo[b][1,4]benzothiazepine-3-car boxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H14N2O2S/c20-16(18-11-6-7-11)10-5-8-15-13(9-10 )19-17(21)12-3-1-2-4-14(12)22-15/h1-5,8-9,11H,6-7H2,(H,18,20)(H,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BAWIBKGOMJWPDH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.07759887" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H14N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 835, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.07759887" } }, count { heavy-atom 22, 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 } } }