PC-Compounds ::= { { id { id cid 60353345 }, 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 }, 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, 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, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 10, 15, 12, 16, 8, 12, 14, 7, 13, 16, 7, 10, 27, 28, 29, 30, 9, 31, 32, 11, 34, 35, 18, 33, 12, 36, 37, 15, 21, 19, 20, 23, 17, 19, 22, 38, 39, 40, 41, 24, 42, 25, 43, 24, 44, 26, 45, 46, 26, 47, 48 }, 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, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 1, top 6, bottom 18, below 33, 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 }, conformers { { x { { 67726, 10, -4 }, { 28327, 10, -4 }, { 79507, 10, -4 }, { 36178, 10, -4 }, { 67726, 10, -4 }, { 53638, 10, -4 }, { 57976, 10, -4 }, { 32946, 10, -4 }, { 22948, 10, -4 }, { 57976, 10, -4 }, { 2, 10, 0 }, { 28177, 10, -4 }, { 75544, 10, -4 }, { 45734, 10, -4 }, { 75544, 10, -4 }, { 69951, 10, -4 }, { 6262, 10, -3 }, { 51742, 10, -4 }, { 53065, 10, -4 }, { 4796, 10, -3 }, { 84484, 10, -4 }, { 64846, 10, -4 }, { 84484, 10, -4 }, { 57515, 10, -4 }, { 93544, 10, -4 }, { 93544, 10, -4 }, { 4879, 10, -3 }, { 4879, 10, -3 }, { 57976, 10, -4 }, { 51932, 10, -4 }, { 32206, 10, -4 }, { 38991, 10, -4 }, { 60024, 10, -4 }, { 16864, 10, -4 }, { 23503, 10, -4 }, { 16981, 10, -4 }, { 14299, 10, -4 }, { 46894, 10, -4 }, { 47876, 10, -4 }, { 56589, 10, -4 }, { 51685, 10, -4 }, { 43414, 10, -4 }, { 84412, 10, -4 }, { 7077, 10, -3 }, { 84412, 10, -4 }, { 58895, 10, -4 }, { 98902, 10, -4 }, { 98902, 10, -4 } }, y { { -25166, 10, -4 }, { 30759, 10, -4 }, { 10001, 10, -4 }, { 14762, 10, -4 }, { -2696, 10, -4 }, { -13931, 10, -4 }, { -4921, 10, -4 }, { 5298, 10, -4 }, { 5448, 10, -4 }, { -2294, 10, -3 }, { 15004, 10, -4 }, { 2076, 10, -3 }, { -8931, 10, -4 }, { 17709, 10, -4 }, { -18931, 10, -4 }, { 7053, 10, -4 }, { 13855, 10, -4 }, { -30759, 10, -4 }, { 10908, 10, -4 }, { 27458, 10, -4 }, { -3584, 10, -4 }, { 23604, 10, -4 }, { -24277, 10, -4 }, { 30406, 10, -4 }, { -8723, 10, -4 }, { -19139, 10, -4 }, { -10065, 10, -4 }, { -17796, 10, -4 }, { 1279, 10, -4 }, { -3541, 10, -4 }, { -857, 10, -4 }, { 3919, 10, -4 }, { -28793, 10, -4 }, { 425, 10, -3 }, { -727, 10, -4 }, { 20419, 10, -4 }, { 12567, 10, -4 }, { -26893, 10, -4 }, { -35606, 10, -4 }, { -34624, 10, -4 }, { 4863, 10, -4 }, { 31676, 10, -4 }, { 2615, 10, -4 }, { 25432, 10, -4 }, { -30477, 10, -4 }, { 36451, 10, -4 }, { -5602, 10, -4 }, { -2226, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 13, 13, 14, 14, 15, 17, 17, 20, 21, 22, 23, 25 }, aid2 { 18, 15, 21, 19, 20, 23, 19, 22, 24, 25, 24, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 54, 10, 1 } }, { 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 0 }, { 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 2 }, { 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 00000580000000014000001E04000000000C08C5D804B2C183000008880225525000820000250A 1008881D0864C8082032E09591842108608600E8C9871C88008E00000040000001000000008000 000200000000000000'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-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbon yl)phenyl]pyrrolidin-2-one" }, { 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-[3-[(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-ox omethyl]phenyl]-2-pyrrolidinone" }, { 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-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5 -carbonyl)phenyl]pyrrolidin-2-one" }, { 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-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbon yl)phenyl]pyrrolidin-2-one" }, { 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-[3-[(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)car bonyl]phenyl]pyrrolidin-2-one" }, { 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-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbon yl)phenyl]-2-pyrrolidone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H22N2O2S/c1-15-11-13-23(18-8-2-3-9-19(18)26-15 )21(25)16-6-4-7-17(14-16)22-12-5-10-20(22)24/h2-4,6-9,14-15H,5,10-13H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XSPNAACBPSSOSX-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 { 34, 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 "366.14019912" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "366.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(C2=CC=CC=C2S1)C(=O)C3=CC(=CC=C3)N4CCCC4=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(C2=CC=CC=C2S1)C(=O)C3=CC(=CC=C3)N4CCCC4=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 { 659, 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 "366.14019912" } }, count { heavy-atom 26, 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 } } }