PC-Compounds ::= { { id { id cid 3654037 }, 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 }, 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, 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, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30 }, aid2 { 19, 24, 13, 14, 21, 11, 12, 14, 13, 41, 42, 17, 21, 22, 9, 10, 13, 31, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 15, 16, 18, 17, 40, 19, 20, 43, 20, 44, 23, 27, 45, 46, 24, 25, 26, 28, 47, 29, 48, 30, 49, 29, 50, 51, 52, 53 }, 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, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 101907, 10, -4 }, { 36293, 10, -4 }, { 61345, 10, -4 }, { 111246, 10, -4 }, { 56176, 10, -4 }, { 24561, 10, -4 }, { 96907, 10, -4 }, { 41462, 10, -4 }, { 39275, 10, -4 }, { 51006, 10, -4 }, { 46631, 10, -4 }, { 58363, 10, -4 }, { 34105, 10, -4 }, { 63532, 10, -4 }, { 73077, 10, -4 }, { 80767, 10, -4 }, { 90672, 10, -4 }, { 75394, 10, -4 }, { 92897, 10, -4 }, { 85371, 10, -4 }, { 106907, 10, -4 }, { 92568, 10, -4 }, { 113142, 10, -4 }, { 110916, 10, -4 }, { 123047, 10, -4 }, { 118442, 10, -4 }, { 98201, 10, -4 }, { 130737, 10, -4 }, { 128419, 10, -4 }, { 93862, 10, -4 }, { 35545, 10, -4 }, { 35931, 10, -4 }, { 33552, 10, -4 }, { 48157, 10, -4 }, { 55934, 10, -4 }, { 49481, 10, -4 }, { 41704, 10, -4 }, { 61707, 10, -4 }, { 64086, 10, -4 }, { 79457, 10, -4 }, { 2, 10, 0 }, { 23205, 10, -4 }, { 70866, 10, -4 }, { 86821, 10, -4 }, { 8813, 10, -3 }, { 87534, 10, -4 }, { 124356, 10, -4 }, { 116992, 10, -4 }, { 104384, 10, -4 }, { 136654, 10, -4 }, { 132947, 10, -4 }, { 97355, 10, -4 }, { 8768, 10, -3 } }, y { { -12304, 10, -4 }, { -35885, 10, -4 }, { 10724, 10, -4 }, { 18612, 10, -4 }, { -5807, 10, -4 }, { -23142, 10, -4 }, { 9603, 10, -4 }, { -19353, 10, -4 }, { -9596, 10, -4 }, { -22338, 10, -4 }, { -2822, 10, -4 }, { -15564, 10, -4 }, { -26127, 10, -4 }, { 967, 10, -4 }, { -2018, 10, -4 }, { 5008, 10, -4 }, { 1785, 10, -4 }, { -12173, 10, -4 }, { -7965, 10, -4 }, { -15166, 10, -4 }, { 9603, 10, -4 }, { 18612, 10, -4 }, { 1784, 10, -4 }, { -7965, 10, -4 }, { 5008, 10, -4 }, { -15167, 10, -4 }, { 26875, 10, -4 }, { -2018, 10, -4 }, { -12173, 10, -4 }, { 35885, 10, -4 }, { -17503, 10, -4 }, { -4375, 10, -4 }, { -11982, 10, -4 }, { -27844, 10, -4 }, { -26101, 10, -4 }, { 2684, 10, -4 }, { 94, 10, -3 }, { -20786, 10, -4 }, { -13178, 10, -4 }, { 11068, 10, -4 }, { -27342, 10, -4 }, { -17092, 10, -4 }, { -16408, 10, -4 }, { -21195, 10, -4 }, { 22942, 10, -4 }, { 14993, 10, -4 }, { 11068, 10, -4 }, { -21195, 10, -4 }, { 26412, 10, -4 }, { -168, 10, -4 }, { -16408, 10, -4 }, { 41007, 10, -4 }, { 36348, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 18, 19, 23, 23, 24, 25, 26, 28 }, aid2 { 16, 18, 17, 19, 20, 20, 24, 25, 26, 28, 29, 29 } } } } } }, 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 { 691, 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 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 '00000371E07B30004000000000000000000000000000000000003C60 80000580000000014000001E04100000000D08C1D80430C183400008880225525000820000250A 1008881D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000 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 "1-(5-allyl-6-oxo-benzo[b][1,4]benzothiazepine-3-carbonyl)p iperidine-4-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 "1-[oxo-(6-oxo-5-prop-2-enyl-3-benzo[b][1,4]benzothiazepiny l)methyl]-4-piperidinecarboxamide" }, { 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 "1-(6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carbo nyl)piperidine-4-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 "1-(6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carbo nyl)piperidine-4-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 "1-(6-oxidanylidene-5-prop-2-enyl-benzo[b][1,4]benzothiazep in-3-yl)carbonylpiperidine-4-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 "1-(5-allyl-6-keto-benzo[b][1,4]benzothiazepine-3-carbonyl) isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H23N3O3S/c1-2-11-26-18-14-16(22(28)25-12-9-15( 10-13-25)21(24)27)7-8-20(18)30-19-6-4-3-5-17(19)23(26)29/h2-8,14-15H,1,9-13H2, (H2,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QHZBHSHFNBKRNO-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 { 26, 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 "421.14601278" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H23N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.5" }, { 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)N3CCC(CC3)C(=O)N)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)N3CCC(CC3)C(=O)N)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 { 109, 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 "421.14601278" } }, 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 } } }