PC-Compounds ::= { { id { id cid 4530301 }, 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 }, element { s, o, o, n, n, 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 } }, 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, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 17, 22, 12, 20, 6, 12, 39, 14, 19, 20, 7, 8, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 11, 35, 36, 37, 38, 13, 15, 16, 15, 17, 40, 18, 41, 18, 42, 23, 43, 44, 21, 22, 24, 25, 45, 46, 47, 26, 48, 27, 49, 27, 50, 51 }, 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, 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 } }, 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 }, conformers { { x { { 94364, 10, -4 }, { 53802, 10, -4 }, { 103703, 10, -4 }, { 48633, 10, -4 }, { 89364, 10, -4 }, { 39088, 10, -4 }, { 36901, 10, -4 }, { 31732, 10, -4 }, { 27357, 10, -4 }, { 22188, 10, -4 }, { 2, 10, 0 }, { 5599, 10, -3 }, { 65534, 10, -4 }, { 83129, 10, -4 }, { 73224, 10, -4 }, { 67852, 10, -4 }, { 85354, 10, -4 }, { 77828, 10, -4 }, { 85025, 10, -4 }, { 99364, 10, -4 }, { 105599, 10, -4 }, { 103373, 10, -4 }, { 90658, 10, -4 }, { 115504, 10, -4 }, { 110899, 10, -4 }, { 123194, 10, -4 }, { 120876, 10, -4 }, { 4365, 10, -3 }, { 43094, 10, -4 }, { 37696, 10, -4 }, { 28882, 10, -4 }, { 3666, 10, -3 }, { 30206, 10, -4 }, { 22429, 10, -4 }, { 15994, 10, -4 }, { 21393, 10, -4 }, { 16656, 10, -4 }, { 14278, 10, -4 }, { 49989, 10, -4 }, { 71914, 10, -4 }, { 63323, 10, -4 }, { 79278, 10, -4 }, { 80587, 10, -4 }, { 79991, 10, -4 }, { 95781, 10, -4 }, { 94151, 10, -4 }, { 85536, 10, -4 }, { 116813, 10, -4 }, { 10945, 10, -3 }, { 129111, 10, -4 }, { 125405, 10, -4 } }, y { { -18158, 10, -4 }, { 487, 10, -3 }, { 12758, 10, -4 }, { -11661, 10, -4 }, { 3749, 10, -4 }, { -8676, 10, -4 }, { 1081, 10, -4 }, { -1545, 10, -3 }, { 4066, 10, -4 }, { -12465, 10, -4 }, { -2708, 10, -4 }, { -4887, 10, -4 }, { -7872, 10, -4 }, { -407, 10, -3 }, { -846, 10, -4 }, { -18027, 10, -4 }, { -13819, 10, -4 }, { -21021, 10, -4 }, { 12758, 10, -4 }, { 3749, 10, -4 }, { -407, 10, -3 }, { -13819, 10, -4 }, { 21021, 10, -4 }, { -846, 10, -4 }, { -21021, 10, -4 }, { -7872, 10, -4 }, { -18027, 10, -4 }, { -4477, 10, -4 }, { 1367, 10, -4 }, { 723, 10, -3 }, { -20956, 10, -4 }, { -19212, 10, -4 }, { 9572, 10, -4 }, { 7829, 10, -4 }, { -1275, 10, -3 }, { -18614, 10, -4 }, { 2514, 10, -4 }, { -5094, 10, -4 }, { -17711, 10, -4 }, { 5214, 10, -4 }, { -22262, 10, -4 }, { -27049, 10, -4 }, { 17088, 10, -4 }, { 9139, 10, -4 }, { 17528, 10, -4 }, { 26144, 10, -4 }, { 24513, 10, -4 }, { 5214, 10, -4 }, { -27049, 10, -4 }, { -6022, 10, -4 }, { -22262, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 16, 17, 21, 21, 22, 24, 25, 26 }, aid2 { 15, 16, 15, 17, 18, 18, 22, 24, 25, 26, 27, 27 } } } } } }, 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 { 548, 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 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 3 }, { 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 '00000371E07B30004000000000000000000000000000000000003060 C0000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A 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-cyclohexyl-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-cyclohexyl-5-ethyl-6-oxo-3-benzo[b][1,4]benzothiazepinec arboxamide" }, { 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-cyclohexyl-5-ethyl-6-oxobenzo[b][1,4]benzothiazep ine-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-cyclohexyl-5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-c arboxamide" }, { 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-cyclohexyl-5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothi azepine-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-cyclohexyl-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/C22H24N2O2S/c1-2-24-18-14-15(21(25)23-16-8-4-3-5- 9-16)12-13-20(18)27-19-11-7-6-10-17(19)22(24)26/h6-7,10-14,16H,2-5,8-9H2,1H3,( H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BVGFFHVKMKIFCT-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 "380.15584919" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H24N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.5" }, { 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)NC3CCCCC3)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)NC3CCCCC3)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 { 747, 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 "380.15584919" } }, count { heavy-atom 27, 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 } } }