PC-Compounds ::= { { id { id cid 44143806 }, 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 }, element { cl, s, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 19, 11, 16, 9, 5, 6, 8, 24, 7, 25, 26, 9, 27, 28, 10, 11, 12, 13, 10, 29, 14, 17, 30, 18, 31, 15, 32, 16, 20, 21, 19, 33, 19, 34, 22, 35, 23, 36, 23, 37, 38 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 6, below 24, parity counterclockwise, 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 }, conformers { { x { { 97619, 10, -4 }, { 46783, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 74519, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 87368, 10, -4 }, { 87368, 10, -4 }, { 64519, 10, -4 }, { 71419, 10, -4 }, { 95719, 10, -4 }, { 48709, 10, -4 }, { 79519, 10, -4 }, { 103819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -30311, 10, -4 }, { 4943, 10, -4 }, { 30311, 10, -4 }, { 433, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 1299, 10, -3 }, { -433, 10, -3 }, { 21651, 10, -4 }, { 21651, 10, -4 }, { 1299, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { 21038, 10, -4 }, { 1799, 10, -3 }, { 799, 10, -3 }, { -21651, 10, -4 }, { -1299, 10, -3 }, { -21651, 10, -4 }, { 2299, 10, -3 }, { 299, 10, -3 }, { 1799, 10, -3 }, { 799, 10, -3 }, { -1039, 10, -4 }, { 221, 10, -3 }, { -1776, 10, -4 }, { 9005, 10, -4 }, { 16976, 10, -4 }, { 2702, 10, -3 }, { -1299, 10, -3 }, { 1039, 10, -4 }, { 26931, 10, -4 }, { -2702, 10, -3 }, { -1299, 10, -3 }, { 2919, 10, -3 }, { -321, 10, -3 }, { 2109, 10, -3 }, { 489, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 8, 8, 11, 12, 13, 14, 15, 15, 16, 17, 18, 20, 21, 22 }, aid2 { 11, 16, 8, 12, 13, 14, 17, 18, 15, 16, 20, 21, 19, 19, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 48, 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 2 }, { 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 '00000371C07820004400000000000000000000000001200000003060 8000000000004801F400001A06000000000D0680D8203001C00000088C02A0520000030080200D 104888190002C8082032A113108020002080002889070888C08E84000000000400000800000000 080000000000000000'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 "(5R)-3-(benzothiophen-2-yl)-5-(4-chlorophenyl)cyclohex-2-e n-1-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 "(5R)-3-(1-benzothiophen-2-yl)-5-(4-chlorophenyl)-1-cyclohe x-2-enone" }, { 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 "(5R)-3-(1-benzothiophen-2-yl)-5-(4-chlorophenyl)cyc lohex-2-en-1-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 "(5R)-3-(1-benzothiophen-2-yl)-5-(4-chlorophenyl)cyclohex-2 -en-1-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 "(5R)-3-(1-benzothiophen-2-yl)-5-(4-chlorophenyl)cyclohex-2 -en-1-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 "(5R)-3-(benzothiophen-2-yl)-5-(4-chlorophenyl)cyclohex-2-e n-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H15ClOS/c21-17-7-5-13(6-8-17)15-9-16(11-18(22) 10-15)20-12-14-3-1-2-4-19(14)23-20/h1-8,11-12,15H,9-10H2/t15-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JJJLXBQPMJJXFL-OAHLLOKOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 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 "338.0532140" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H15ClOS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(CC(=O)C=C1C2=CC3=CC=CC=C3S2)C4=CC=C(C=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1[C@H](CC(=O)C=C1C2=CC3=CC=CC=C3S2)C4=CC=C(C=C4)Cl" }, { 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 { 453, 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 "338.0532140" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }