PC-Compounds ::= { { id { id cid 4530306 }, 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 }, 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, 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, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 19, 25, 15, 22, 7, 8, 12, 14, 15, 47, 16, 20, 22, 9, 31, 32, 10, 33, 34, 11, 35, 36, 11, 37, 38, 39, 40, 13, 41, 42, 14, 43, 44, 45, 46, 17, 18, 19, 18, 21, 48, 23, 26, 49, 50, 23, 51, 24, 52, 25, 27, 28, 53, 54, 55, 29, 56, 30, 57, 30, 58, 59 }, 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, double, double, single, single, single, single, single, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 116434, 10, -4 }, { 75872, 10, -4 }, { 125773, 10, -4 }, { 36901, 10, -4 }, { 70703, 10, -4 }, { 111434, 10, -4 }, { 27357, 10, -4 }, { 39088, 10, -4 }, { 2, 10, 0 }, { 31732, 10, -4 }, { 22188, 10, -4 }, { 44258, 10, -4 }, { 53802, 10, -4 }, { 61159, 10, -4 }, { 7806, 10, -3 }, { 105199, 10, -4 }, { 87604, 10, -4 }, { 95294, 10, -4 }, { 107424, 10, -4 }, { 107095, 10, -4 }, { 89922, 10, -4 }, { 121434, 10, -4 }, { 99899, 10, -4 }, { 127669, 10, -4 }, { 125444, 10, -4 }, { 112729, 10, -4 }, { 137574, 10, -4 }, { 132969, 10, -4 }, { 145264, 10, -4 }, { 142946, 10, -4 }, { 30206, 10, -4 }, { 22429, 10, -4 }, { 42432, 10, -4 }, { 44811, 10, -4 }, { 16656, 10, -4 }, { 14278, 10, -4 }, { 28882, 10, -4 }, { 3666, 10, -3 }, { 15994, 10, -4 }, { 21393, 10, -4 }, { 47108, 10, -4 }, { 3933, 10, -3 }, { 50952, 10, -4 }, { 5873, 10, -3 }, { 64008, 10, -4 }, { 56231, 10, -4 }, { 72059, 10, -4 }, { 93985, 10, -4 }, { 102657, 10, -4 }, { 102061, 10, -4 }, { 85393, 10, -4 }, { 101348, 10, -4 }, { 117851, 10, -4 }, { 116221, 10, -4 }, { 107606, 10, -4 }, { 138884, 10, -4 }, { 13152, 10, -3 }, { 151182, 10, -4 }, { 147475, 10, -4 } }, y { { -10783, 10, -4 }, { 12245, 10, -4 }, { 20133, 10, -4 }, { -11864, 10, -4 }, { -4286, 10, -4 }, { 11123, 10, -4 }, { -888, 10, -3 }, { -21622, 10, -4 }, { -15653, 10, -4 }, { -28395, 10, -4 }, { -25411, 10, -4 }, { -5091, 10, -4 }, { -8075, 10, -4 }, { -1302, 10, -4 }, { 2487, 10, -4 }, { 3305, 10, -4 }, { -497, 10, -4 }, { 6528, 10, -4 }, { -6444, 10, -4 }, { 20133, 10, -4 }, { -10652, 10, -4 }, { 11123, 10, -4 }, { -13646, 10, -4 }, { 3305, 10, -4 }, { -6444, 10, -4 }, { 28395, 10, -4 }, { 6528, 10, -4 }, { -13646, 10, -4 }, { -498, 10, -4 }, { -10653, 10, -4 }, { -3373, 10, -4 }, { -5117, 10, -4 }, { -26843, 10, -4 }, { -19236, 10, -4 }, { -10432, 10, -4 }, { -18039, 10, -4 }, { -33902, 10, -4 }, { -32158, 10, -4 }, { -25696, 10, -4 }, { -3156, 10, -3 }, { 415, 10, -4 }, { -1328, 10, -4 }, { -13582, 10, -4 }, { -11838, 10, -4 }, { 4204, 10, -4 }, { 2461, 10, -4 }, { -10336, 10, -4 }, { 12588, 10, -4 }, { 24462, 10, -4 }, { 16514, 10, -4 }, { -14887, 10, -4 }, { -19674, 10, -4 }, { 24903, 10, -4 }, { 33518, 10, -4 }, { 31888, 10, -4 }, { 12588, 10, -4 }, { -19674, 10, -4 }, { 1352, 10, -4 }, { -14888, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 17, 19, 21, 24, 24, 25, 27, 28, 29 }, aid2 { 18, 19, 18, 21, 23, 23, 25, 27, 28, 29, 30, 30 } } } } } }, 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 { 595, 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 6 }, { 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 80000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A 1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000401002000008000 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 "5-ethyl-6-oxo-N-[3-(1-piperidyl)propyl]benzo[b][1,4]benzot hiazepine-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 "5-ethyl-6-oxo-N-[3-(1-piperidinyl)propyl]-3-benzo[b][1,4]b enzothiazepinecarboxamide" }, { 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 "5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)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 "5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzo thiazepine-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 "5-ethyl-6-oxidanylidene-N-(3-piperidin-1-ylpropyl)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 "5-ethyl-6-keto-N-(3-piperidinopropyl)benzo[b][1,4]benzothi azepine-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/C24H29N3O2S/c1-2-27-20-17-18(23(28)25-13-8-16-26- 14-6-3-7-15-26)11-12-22(20)30-21-10-5-4-9-19(21)24(27)29/h4-5,9-12,17H,2-3,6-8 ,13-16H2,1H3,(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FKCFYPUZVBMDED-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.19804835" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H29N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.6" }, { 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)NCCCN3CCCCC3)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)NCCCN3CCCCC3)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 "423.19804835" } }, count { heavy-atom 30, 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 } } }