PC-Compounds ::= { { id { id cid 3342391 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31 }, aid2 { 18, 25, 12, 17, 20, 8, 11, 12, 14, 17, 44, 15, 20, 23, 9, 32, 33, 10, 34, 35, 12, 36, 37, 13, 38, 39, 14, 40, 41, 42, 43, 18, 19, 17, 19, 21, 24, 45, 22, 24, 46, 25, 26, 28, 47, 48, 49, 27, 29, 50, 30, 51, 31, 52, 30, 53, 54, 55, 56 }, order { single, single, double, 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, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 11424, 10, -3 }, { 20735, 10, -4 }, { 73679, 10, -4 }, { 12358, 10, -3 }, { 34708, 10, -4 }, { 6851, 10, -3 }, { 109241, 10, -4 }, { 35863, 10, -4 }, { 26773, 10, -4 }, { 2, 10, 0 }, { 42064, 10, -4 }, { 24904, 10, -4 }, { 51608, 10, -4 }, { 58965, 10, -4 }, { 103006, 10, -4 }, { 8541, 10, -3 }, { 75866, 10, -4 }, { 105231, 10, -4 }, { 93101, 10, -4 }, { 119241, 10, -4 }, { 87728, 10, -4 }, { 125475, 10, -4 }, { 104902, 10, -4 }, { 97705, 10, -4 }, { 12325, 10, -3 }, { 135381, 10, -4 }, { 130776, 10, -4 }, { 110535, 10, -4 }, { 143071, 10, -4 }, { 140753, 10, -4 }, { 106196, 10, -4 }, { 37844, 10, -4 }, { 41913, 10, -4 }, { 21798, 10, -4 }, { 29933, 10, -4 }, { 14944, 10, -4 }, { 15903, 10, -4 }, { 44914, 10, -4 }, { 37136, 10, -4 }, { 48759, 10, -4 }, { 56536, 10, -4 }, { 61815, 10, -4 }, { 54037, 10, -4 }, { 69866, 10, -4 }, { 91791, 10, -4 }, { 832, 10, -2 }, { 100464, 10, -4 }, { 99868, 10, -4 }, { 99155, 10, -4 }, { 13669, 10, -3 }, { 129326, 10, -4 }, { 116718, 10, -4 }, { 148988, 10, -4 }, { 145281, 10, -4 }, { 109689, 10, -4 }, { 100014, 10, -4 } }, y { { -16503, 10, -4 }, { -6524, 10, -4 }, { 6525, 10, -4 }, { 14413, 10, -4 }, { -17584, 10, -4 }, { -10006, 10, -4 }, { 5404, 10, -4 }, { -27517, 10, -4 }, { -31685, 10, -4 }, { -24329, 10, -4 }, { -1081, 10, -3 }, { -15613, 10, -4 }, { -13795, 10, -4 }, { -7022, 10, -4 }, { -2415, 10, -4 }, { -6217, 10, -4 }, { -3233, 10, -4 }, { -12164, 10, -4 }, { 809, 10, -4 }, { 5403, 10, -4 }, { -16372, 10, -4 }, { -2415, 10, -4 }, { 14413, 10, -4 }, { -19366, 10, -4 }, { -12164, 10, -4 }, { 808, 10, -4 }, { -19366, 10, -4 }, { 22676, 10, -4 }, { -6217, 10, -4 }, { -16373, 10, -4 }, { 31685, 10, -4 }, { -33392, 10, -4 }, { -26161, 10, -4 }, { -35385, 10, -4 }, { -3702, 10, -3 }, { -2074, 10, -3 }, { -28982, 10, -4 }, { -5304, 10, -4 }, { -7048, 10, -4 }, { -19301, 10, -4 }, { -17558, 10, -4 }, { -1515, 10, -4 }, { -3259, 10, -4 }, { -16056, 10, -4 }, { 6869, 10, -4 }, { -20607, 10, -4 }, { 18742, 10, -4 }, { 10794, 10, -4 }, { -25394, 10, -4 }, { 6868, 10, -4 }, { -25394, 10, -4 }, { 22212, 10, -4 }, { -4367, 10, -4 }, { -20607, 10, -4 }, { 36808, 10, -4 }, { 32149, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 16, 18, 21, 22, 22, 25, 26, 27, 29 }, aid2 { 18, 19, 19, 21, 24, 24, 25, 26, 27, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 7, 10, 2 } }, { 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 7 }, { 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 '00000371E07B30004000000000000000000000000001600000003060 00000580000000014000001E04100000000C08C1D80430C183C00008880225525000820000250A 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-allyl-6-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]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-oxo-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-5-prop-2-enyl-3-b enzo[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 "6-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-prop-2-e nylbenzo[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-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-prop-2-enylbenz o[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-oxidanylidene-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propy l]-5-prop-2-enyl-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-allyl-6-keto-N-[3-(2-ketopyrrolidino)propyl]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/C24H25N3O3S/c1-2-13-27-19-16-17(23(29)25-12-6-15- 26-14-5-9-22(26)28)10-11-21(19)31-20-8-4-3-7-18(20)24(27)30/h2-4,7-8,10-11,16H ,1,5-6,9,12-15H2,(H,25,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NBTZIEVJQOQREY-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 { 29, 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 "435.16166284" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "435.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CCN1C2=C(C=CC(=C2)C(=O)NCCCN3CCCC3=O)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 "C=CCN1C2=C(C=CC(=C2)C(=O)NCCCN3CCCC3=O)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 { 95, 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 "435.16166284" } }, count { heavy-atom 31, 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 } } }