PC-Compounds ::= { { id { id cid 46943132 }, 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 }, element { s, s, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 10, 12, 9, 14, 7, 34, 8, 9, 6, 8, 12, 10, 13, 9, 11, 23, 14, 15, 16, 17, 24, 18, 25, 26, 19, 27, 20, 28, 21, 29, 19, 30, 31, 22, 32, 22, 33, 35 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 9, bottom 11, below 23, 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 }, conformers { { x { { 46783, 10, -4 }, { 59422, 10, -4 }, { 37066, 10, -4 }, { 44026, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 46844, 10, -4 }, { 49889, 10, -4 }, { 49917, 10, -4 }, { 3732, 10, -3 }, { 53548, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 59405, 10, -4 }, { 2866, 10, -3 }, { 63326, 10, -4 }, { 50474, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 7003, 10, -3 }, { 57178, 10, -4 }, { 66956, 10, -4 }, { 42687, 10, -4 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 64415, 10, -4 }, { 2866, 10, -3 }, { 65231, 10, -4 }, { 44412, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 76092, 10, -4 }, { 55273, 10, -4 }, { 3516, 10, -3 }, { 71113, 10, -4 } }, y { { -3685, 10, -3 }, { 1824, 10, -4 }, { 16543, 10, -4 }, { -3149, 10, -4 }, { -20755, 10, -4 }, { -23802, 10, -4 }, { 14447, 10, -4 }, { -1125, 10, -3 }, { 4931, 10, -4 }, { -33802, 10, -4 }, { 21866, 10, -4 }, { -28802, 10, -4 }, { -18802, 10, -4 }, { -8176, 10, -4 }, { -38802, 10, -4 }, { 1977, 10, -3 }, { 31382, 10, -4 }, { -23802, 10, -4 }, { -33802, 10, -4 }, { 2719, 10, -3 }, { 38802, 10, -4 }, { 36706, 10, -4 }, { 9846, 10, -4 }, { -28802, 10, -4 }, { -12602, 10, -4 }, { -11829, 10, -4 }, { -45002, 10, -4 }, { 1387, 10, -3 }, { 32682, 10, -4 }, { -20702, 10, -4 }, { -36902, 10, -4 }, { 25891, 10, -4 }, { 44702, 10, -4 }, { 22442, 10, -4 }, { 41306, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 4, 5, 5, 6, 6, 7, 8, 10, 11, 11, 13, 15, 16, 17, 18, 20, 21 }, aid2 { 10, 12, 9, 14, 8, 9, 6, 12, 10, 13, 3, 14, 15, 16, 17, 18, 19, 20, 21, 19, 22, 22 } } } } } }, 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 { 374, 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 3 }, { 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 '00000371C07A20006000000000000000000000000001624000003060 0000000000004801FC00001E04000800000C1CA5DE02B081D2081208A4032462440483F0A0610A 3848883C302C980A36A2A0911184700864C001B8980790C0E00E80000000000400000000000000 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 "[4-(benzothiophen-3-yl)thiazol-2-yl]-phenyl-methanol" }, { 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 "[4-(1-benzothiophen-3-yl)-2-thiazolyl]-phenylmethanol" }, { 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 "[4-(1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethanol" }, { 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 "[4-(1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethanol" }, { 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 "[4-(1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenyl-methanol" }, { 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 "[4-(benzothiophen-3-yl)thiazol-2-yl]-phenyl-methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H13NOS2/c20-17(12-6-2-1-3-7-12)18-19-15(11-22- 18)14-10-21-16-9-5-4-8-13(14)16/h1-11,17,20H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZEUJBMPUKIFLKO-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 { 45, 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 "323.04385639" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H13NOS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(C2=NC(=CS2)C3=CSC4=CC=CC=C43)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(C2=NC(=CS2)C3=CSC4=CC=CC=C43)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 { 896, 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 "323.04385639" } }, count { heavy-atom 22, 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 } } }