PC-Compounds ::= { { id { id cid 4301634 }, 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 }, element { s, 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, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 17, 21, 12, 6, 7, 10, 29, 11, 12, 42, 15, 20, 46, 8, 30, 31, 9, 32, 33, 9, 34, 35, 36, 37, 11, 38, 39, 40, 41, 13, 14, 16, 15, 43, 17, 18, 44, 18, 45, 20, 21, 22, 25, 24, 23, 47, 26, 27, 26, 48, 28, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 5, lbottom 19, right 25, rtop 28, rbottom 49, parity any, type planar } }, 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 }, conformers { { x { { 105371, 10, -4 }, { 64809, 10, -4 }, { 33195, 10, -4 }, { 5964, 10, -3 }, { 100371, 10, -4 }, { 36179, 10, -4 }, { 23196, 10, -4 }, { 28024, 10, -4 }, { 2, 10, 0 }, { 42739, 10, -4 }, { 50096, 10, -4 }, { 66997, 10, -4 }, { 76541, 10, -4 }, { 84231, 10, -4 }, { 94136, 10, -4 }, { 78859, 10, -4 }, { 96362, 10, -4 }, { 88836, 10, -4 }, { 116606, 10, -4 }, { 110371, 10, -4 }, { 114381, 10, -4 }, { 126511, 10, -4 }, { 134201, 10, -4 }, { 121906, 10, -4 }, { 11471, 10, -3 }, { 131883, 10, -4 }, { 143746, 10, -4 }, { 109077, 10, -4 }, { 33306, 10, -4 }, { 41871, 10, -4 }, { 3922, 10, -3 }, { 17146, 10, -4 }, { 23912, 10, -4 }, { 32122, 10, -4 }, { 23825, 10, -4 }, { 16841, 10, -4 }, { 14364, 10, -4 }, { 39889, 10, -4 }, { 47667, 10, -4 }, { 52946, 10, -4 }, { 45168, 10, -4 }, { 60996, 10, -4 }, { 82922, 10, -4 }, { 7433, 10, -3 }, { 90285, 10, -4 }, { 97681, 10, -4 }, { 127821, 10, -4 }, { 120457, 10, -4 }, { 120893, 10, -4 }, { 136412, 10, -4 }, { 145596, 10, -4 }, { 149663, 10, -4 }, { 141895, 10, -4 }, { 1142, 10, -2 }, { 105585, 10, -4 }, { 103954, 10, -4 } }, y { { -17436, 10, -4 }, { 5592, 10, -4 }, { -11743, 10, -4 }, { -10939, 10, -4 }, { 4471, 10, -4 }, { -2199, 10, -4 }, { -11854, 10, -4 }, { 3589, 10, -4 }, { -2379, 10, -4 }, { -14728, 10, -4 }, { -7954, 10, -4 }, { -4165, 10, -4 }, { -715, 10, -3 }, { -124, 10, -4 }, { -3348, 10, -4 }, { -17305, 10, -4 }, { -13097, 10, -4 }, { -20299, 10, -4 }, { -3348, 10, -4 }, { 4471, 10, -4 }, { -13097, 10, -4 }, { -124, 10, -4 }, { -715, 10, -3 }, { -20299, 10, -4 }, { 1348, 10, -3 }, { -17306, 10, -4 }, { -4166, 10, -4 }, { 21743, 10, -4 }, { -21743, 10, -4 }, { -4658, 10, -4 }, { 3204, 10, -4 }, { -13211, 10, -4 }, { -18013, 10, -4 }, { 8242, 10, -4 }, { 815, 10, -3 }, { 2956, 10, -4 }, { -4963, 10, -4 }, { -20234, 10, -4 }, { -1849, 10, -3 }, { -2448, 10, -4 }, { -4192, 10, -4 }, { -16989, 10, -4 }, { 5936, 10, -4 }, { -2154, 10, -3 }, { -26327, 10, -4 }, { 10057, 10, -4 }, { 5936, 10, -4 }, { -26327, 10, -4 }, { 13944, 10, -4 }, { -2154, 10, -3 }, { -10084, 10, -4 }, { -2316, 10, -4 }, { 1751, 10, -4 }, { 25235, 10, -4 }, { 26865, 10, -4 }, { 1825, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 15, 16, 17, 19, 19, 20, 21, 22, 23, 24 }, aid2 { 14, 16, 15, 17, 18, 18, 21, 22, 25, 24, 23, 26, 26 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 574, 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 3 }, { 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 4 }, { 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 '00000371E07B20004000000000000000000000000001600000003060 00000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A 1008889D0864C8086032E09591942108609600E8C9871C88408E10000240000401002000048000 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 "6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)-5H- 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 "2021.05.07" }, value sval "6-ethylidene-8-methyl-N-[2-(1-pyrrolidin-1-iumyl)ethyl]-5H -benzo[b][1,4]benzothiazepine-3-carboxamide" }, { 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 "6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-yleth yl)-5H-benzo[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 "2021.05.07" }, value sval "6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)-5H- benzo[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 "2021.05.07" }, value sval "6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)-5H- 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 "2021.05.07" }, value sval "6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)-5H- benzo[b][1,4]benzothiazepine-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H27N3OS/c1-3-19-18-14-16(2)6-8-21(18)28-22-9-7 -17(15-20(22)25-19)23(27)24-10-13-26-11-4-5-12-26/h3,6-9,14-15,25H,4-5,10-13H2 ,1-2H3,(H,24,27)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QPGLSSAFKKKAAS-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "394.19530870" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H28N3OS+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC=C1C2=C(C=CC(=C2)C)SC3=C(N1)C=C(C=C3)C(=O)NCC[NH+]4CCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC=C1C2=C(C=CC(=C2)C)SC3=C(N1)C=C(C=C3)C(=O)NCC[NH+]4CCCC4" }, { 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 { 709, 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 "394.19530870" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }