PC-Compounds ::= { { id { id cid 57383415 }, 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 }, 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, 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, 1, 2, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 3, 18, 20, 15, 24, 8, 9, 13, 14, 15, 44, 16, 24, 25, 10, 30, 31, 11, 32, 33, 12, 34, 35, 12, 36, 37, 38, 39, 14, 40, 41, 42, 43, 17, 18, 19, 19, 21, 23, 45, 22, 26, 23, 46, 24, 27, 47, 48, 49, 50, 28, 51, 29, 52, 29, 53, 54 }, order { double, 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, double, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 1, above 3, top 18, bottom 20, below -1, 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 }, conformers { { x { { 111265, 10, -4 }, { 70703, 10, -4 }, { 111265, 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 }, { 5599, 10, -3 }, { 72891, 10, -4 }, { 10003, 10, -3 }, { 82435, 10, -4 }, { 102255, 10, -4 }, { 90125, 10, -4 }, { 120274, 10, -4 }, { 84753, 10, -4 }, { 1225, 10, -2 }, { 9473, 10, -3 }, { 116265, 10, -4 }, { 101926, 10, -4 }, { 1278, 10, -2 }, { 132405, 10, -4 }, { 137777, 10, -4 }, { 140095, 10, -4 }, { 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 }, { 45783, 10, -4 }, { 5356, 10, -3 }, { 58839, 10, -4 }, { 51062, 10, -4 }, { 6689, 10, -3 }, { 88815, 10, -4 }, { 80224, 10, -4 }, { 96179, 10, -4 }, { 107512, 10, -4 }, { 99236, 10, -4 }, { 9634, 10, -3 }, { 12635, 10, -3 }, { 133715, 10, -4 }, { 142306, 10, -4 }, { 146012, 10, -4 } }, y { { -10458, 10, -4 }, { 1257, 10, -3 }, { -20458, 10, -4 }, { 20458, 10, -4 }, { -4766, 10, -4 }, { -3961, 10, -4 }, { 11448, 10, -4 }, { 4992, 10, -4 }, { -11539, 10, -4 }, { 7977, 10, -4 }, { -8555, 10, -4 }, { 1203, 10, -4 }, { -775, 10, -3 }, { -977, 10, -4 }, { 2812, 10, -4 }, { 363, 10, -3 }, { -172, 10, -4 }, { -6119, 10, -4 }, { 6854, 10, -4 }, { -6119, 10, -4 }, { -10327, 10, -4 }, { 363, 10, -3 }, { -13321, 10, -4 }, { 11448, 10, -4 }, { 20458, 10, -4 }, { -13321, 10, -4 }, { 6853, 10, -4 }, { -10328, 10, -4 }, { -173, 10, -4 }, { 5277, 10, -4 }, { 11141, 10, -4 }, { -17045, 10, -4 }, { -15302, 10, -4 }, { 13483, 10, -4 }, { 11739, 10, -4 }, { -884, 10, -3 }, { -14703, 10, -4 }, { 6424, 10, -4 }, { -1183, 10, -4 }, { -13256, 10, -4 }, { -11513, 10, -4 }, { 453, 10, -3 }, { 2786, 10, -4 }, { -10011, 10, -4 }, { 12914, 10, -4 }, { -14562, 10, -4 }, { -19349, 10, -4 }, { 23148, 10, -4 }, { 26044, 10, -4 }, { 17768, 10, -4 }, { -19349, 10, -4 }, { 12913, 10, -4 }, { -14562, 10, -4 }, { 1678, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 16, 16, 17, 17, 18, 20, 20, 21, 22, 26, 27, 28 }, aid2 { 20, 18, 19, 19, 21, 23, 22, 26, 23, 27, 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 { 637, 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 5 }, { 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 80000580000000014000001E04100000000C08C1D80432C183C0000A880225525040C20000250A 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 "5-methyl-6,11-dioxo-N-[2-(1-piperidyl)ethyl]benzo[b][1,4]b enzothiazepine-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-methyl-6,11-dioxo-N-[2-(1-piperidinyl)ethyl]-3-benzo[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 "5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)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-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[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 "5-methyl-6,11-bis(oxidanylidene)-N-(2-piperidin-1-ylethyl) 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 "6,11-diketo-5-methyl-N-(2-piperidinoethyl)benzo[b][1,4]ben zothiazepine-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/C22H25N3O3S/c1-24-18-15-16(21(26)23-11-14-25-12-5 -2-6-13-25)9-10-20(18)29(28)19-8-4-3-7-17(19)22(24)27/h3-4,7-10,15H,2,5-6,11-1 4H2,1H3,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZRMUKMPLFVQJES-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 { 2, 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 "411.16166284" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H25N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C=CC(=C2)C(=O)NCCN3CCCCC3)S(=O)C4=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 "CN1C2=C(C=CC(=C2)C(=O)NCCN3CCCCC3)S(=O)C4=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 { 889, 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 "411.16166284" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }