PC-Compounds ::= { { id { id cid 4529975 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 21, 26, 16, 24, 7, 8, 12, 15, 16, 50, 18, 23, 24, 9, 13, 32, 10, 14, 33, 11, 34, 35, 11, 36, 37, 38, 39, 15, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 17, 19, 20, 19, 21, 51, 22, 52, 22, 53, 27, 54, 55, 25, 26, 28, 29, 56, 57, 58, 30, 59, 31, 60, 31, 61, 62 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 10, bottom 14, below 33, parity any, type tetrahedral } }, 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 { { 111265, 10, -4 }, { 70703, 10, -4 }, { 120604, 10, -4 }, { 39088, 10, -4 }, { 65534, 10, -4 }, { 106265, 10, -4 }, { 36901, 10, -4 }, { 31732, 10, -4 }, { 27357, 10, -4 }, { 22188, 10, -4 }, { 2, 10, 0 }, { 48633, 10, -4 }, { 44258, 10, -4 }, { 33919, 10, -4 }, { 5599, 10, -3 }, { 72891, 10, -4 }, { 82435, 10, -4 }, { 10003, 10, -3 }, { 90125, 10, -4 }, { 84753, 10, -4 }, { 102255, 10, -4 }, { 9473, 10, -3 }, { 101926, 10, -4 }, { 116265, 10, -4 }, { 1225, 10, -2 }, { 120274, 10, -4 }, { 107559, 10, -4 }, { 132405, 10, -4 }, { 1278, 10, -2 }, { 140095, 10, -4 }, { 137777, 10, -4 }, { 42819, 10, -4 }, { 37649, 10, -4 }, { 30206, 10, -4 }, { 22429, 10, -4 }, { 15994, 10, -4 }, { 21393, 10, -4 }, { 16656, 10, -4 }, { 14278, 10, -4 }, { 45783, 10, -4 }, { 5356, 10, -3 }, { 48457, 10, -4 }, { 48819, 10, -4 }, { 40058, 10, -4 }, { 2787, 10, -3 }, { 35276, 10, -4 }, { 39969, 10, -4 }, { 58839, 10, -4 }, { 51062, 10, -4 }, { 6689, 10, -3 }, { 88815, 10, -4 }, { 80224, 10, -4 }, { 96179, 10, -4 }, { 97488, 10, -4 }, { 96892, 10, -4 }, { 112682, 10, -4 }, { 111052, 10, -4 }, { 102437, 10, -4 }, { 133715, 10, -4 }, { 12635, 10, -3 }, { 146012, 10, -4 }, { 142306, 10, -4 } }, y { { -1417, 10, -3 }, { 8858, 10, -4 }, { 16746, 10, -4 }, { -8477, 10, -4 }, { -7673, 10, -4 }, { 7737, 10, -4 }, { 128, 10, -3 }, { -15251, 10, -4 }, { 4265, 10, -4 }, { -12266, 10, -4 }, { -2509, 10, -4 }, { -11462, 10, -4 }, { 8054, 10, -4 }, { -25009, 10, -4 }, { -4689, 10, -4 }, { -9, 10, -2 }, { -3884, 10, -4 }, { -82, 10, -4 }, { 3142, 10, -4 }, { -14039, 10, -4 }, { -9831, 10, -4 }, { -17033, 10, -4 }, { 16746, 10, -4 }, { 7736, 10, -4 }, { -82, 10, -4 }, { -9831, 10, -4 }, { 25009, 10, -4 }, { 3141, 10, -4 }, { -17033, 10, -4 }, { -3884, 10, -4 }, { -1404, 10, -3 }, { -57, 10, -3 }, { -17101, 10, -4 }, { 9771, 10, -4 }, { 8027, 10, -4 }, { -12552, 10, -4 }, { -18415, 10, -4 }, { 2713, 10, -4 }, { -4895, 10, -4 }, { -16968, 10, -4 }, { -15224, 10, -4 }, { 3493, 10, -4 }, { 12253, 10, -4 }, { 12615, 10, -4 }, { -26365, 10, -4 }, { -31059, 10, -4 }, { -23652, 10, -4 }, { 818, 10, -4 }, { -926, 10, -4 }, { -13723, 10, -4 }, { 9202, 10, -4 }, { -18274, 10, -4 }, { -23061, 10, -4 }, { 21075, 10, -4 }, { 13127, 10, -4 }, { 21516, 10, -4 }, { 30131, 10, -4 }, { 28501, 10, -4 }, { 9202, 10, -4 }, { -23061, 10, -4 }, { -2034, 10, -4 }, { -18274, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 17, 17, 18, 18, 20, 21, 25, 25, 26, 28, 29, 30 }, aid2 { 13, 14, 19, 20, 19, 21, 22, 22, 26, 28, 29, 30, 31, 31 } } } } } }, charge 0, 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 { 634, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 '00000371E07B30004000000000000000000000000000000000003C60 80000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A 1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000 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-[2-(2,6-dimethyl-1-piperidyl)ethyl]-5-ethyl-6-oxo-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 "N-[2-(2,6-dimethyl-1-piperidinyl)ethyl]-5-ethyl-6-oxo-3-be nzo[b][1,4]benzothiazepinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-5-ethyl-6-o xobenzo[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 "N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-5-ethyl-6-oxobenzo [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 "N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-5-ethyl-6-oxidanyl idene-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 "N-[2-(2,6-dimethylpiperidino)ethyl]-5-ethyl-6-keto-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/C25H31N3O2S/c1-4-27-21-16-19(24(29)26-14-15-28-17 (2)8-7-9-18(28)3)12-13-23(21)31-22-11-6-5-10-20(22)25(27)30/h5-6,10-13,16-18H, 4,7-9,14-15H2,1-3H3,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DBPBZDHOTGPABU-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 { 45, 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 "437.21369841" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H31N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=C(C=CC(=C2)C(=O)NCCN3C(CCCC3C)C)SC4=CC=CC=C4C1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=C(C=CC(=C2)C(=O)NCCN3C(CCCC3C)C)SC4=CC=CC=C4C1=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 78, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.21369841" } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }