PC-Compounds ::= { { id { id cid 652363 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 17, 18, 19, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 21, 28, 16, 20, 13, 14, 16, 15, 18, 15, 20, 8, 18, 22, 9, 45, 19, 11, 12, 15, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 17, 21, 41, 42, 19, 20, 24, 23, 43, 44, 25, 26, 27, 46, 29, 47, 30, 48, 28, 49, 50, 31, 51, 31, 52, 53 }, order { single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, 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, single, single, single, single, single, double, single, double, single, 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 { { 34782, 10, -4 }, { 53147, 10, -4 }, { 96448, 10, -4 }, { 61808, 10, -4 }, { 96448, 10, -4 }, { 87788, 10, -4 }, { 114571, 10, -4 }, { 120407, 10, -4 }, { 114571, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 87788, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 105109, 10, -4 }, { 105109, 10, -4 }, { 96448, 10, -4 }, { 35827, 10, -4 }, { 117678, 10, -4 }, { 127463, 10, -4 }, { 26691, 10, -4 }, { 130569, 10, -4 }, { 134141, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 140354, 10, -4 }, { 143926, 10, -4 }, { 147033, 10, -4 }, { 79128, 10, -4 }, { 66482, 10, -4 }, { 74453, 10, -4 }, { 85234, 10, -4 }, { 81249, 10, -4 }, { 55702, 10, -4 }, { 59687, 10, -4 }, { 74453, 10, -4 }, { 66482, 10, -4 }, { 40502, 10, -4 }, { 48472, 10, -4 }, { 117472, 10, -4 }, { 111539, 10, -4 }, { 126607, 10, -4 }, { 25402, 10, -4 }, { 126429, 10, -4 }, { 132215, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 }, { 14228, 10, -3 }, { 148067, 10, -4 }, { 1531, 10, -2 } }, y { { 26433, 10, -4 }, { 26488, 10, -4 }, { -28512, 10, -4 }, { 11488, 10, -4 }, { 1488, 10, -4 }, { -13512, 10, -4 }, { -465, 10, -4 }, { -8512, 10, -4 }, { -1656, 10, -3 }, { 1488, 10, -4 }, { -3512, 10, -4 }, { 11488, 10, -4 }, { 1488, 10, -4 }, { 16488, 10, -4 }, { -3512, 10, -4 }, { 16488, 10, -4 }, { 11488, 10, -4 }, { -3512, 10, -4 }, { -13512, 10, -4 }, { -18512, 10, -4 }, { 16488, 10, -4 }, { 904, 10, -3 }, { 11102, 10, -4 }, { 12421, 10, -4 }, { 20608, 10, -4 }, { 366, 10, -3 }, { 19852, 10, -4 }, { 28512, 10, -4 }, { 2267, 10, -3 }, { 5722, 10, -4 }, { 15227, 10, -4 }, { -4712, 10, -4 }, { -8262, 10, -4 }, { -8262, 10, -4 }, { 10411, 10, -4 }, { 17314, 10, -4 }, { 2564, 10, -4 }, { -4338, 10, -4 }, { 21237, 10, -4 }, { 21237, 10, -4 }, { 6738, 10, -4 }, { 6738, 10, -4 }, { 15237, 10, -4 }, { 9914, 10, -4 }, { -8512, 10, -4 }, { 6356, 10, -4 }, { 25222, 10, -4 }, { -2234, 10, -4 }, { 19204, 10, -4 }, { 34176, 10, -4 }, { 28563, 10, -4 }, { 1107, 10, -4 }, { 16506, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 6, 7, 7, 8, 9, 19, 21, 23, 23, 24, 25, 26, 27, 29, 30 }, aid2 { 21, 28, 15, 18, 15, 20, 8, 18, 9, 19, 20, 24, 25, 26, 27, 29, 30, 28, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 811, 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 5 }, { 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 '00000371E07BB0004000000000000000000000000001220000003C40 8000000000004001C000001E04180000000D08C5D804B10183020008AC03237234008300812008 1059A81938048808203AA0DD11842008608600A888071888000E00000000000000000000000000 000000000000000000'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 "3-benzyl-5-[1-[2-(2-thienyl)acetyl]-4-piperidyl]-2H-triazo lo[4,5-d]pyrimidin-7-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 "5-[1-(1-oxo-2-thiophen-2-ylethyl)-4-piperidinyl]-3-(phenyl methyl)-2H-triazolo[4,5-d]pyrimidin-7-one" }, { 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 "3-benzyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-2H -triazolo[4,5-d]pyrimidin-7-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 "3-benzyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-2H-tr iazolo[4,5-d]pyrimidin-7-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 "3-(phenylmethyl)-5-[1-(2-thiophen-2-ylethanoyl)piperidin-4 -yl]-2H-[1,2,3]triazolo[4,5-d]pyrimidin-7-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 "3-benzyl-5-[1-[2-(2-thienyl)acetyl]-4-piperidyl]-2H-triazo lo[4,5-d]pyrimidin-7-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/C22H22N6O2S/c29-18(13-17-7-4-12-31-17)27-10-8-16( 9-11-27)20-23-21-19(22(30)24-20)25-26-28(21)14-15-5-2-1-3-6-15/h1-7,12,16,26H, 8-11,13-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KWHVGLNKNYMHJP-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 "434.15249514" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22N6O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C2=NC(=O)C3=NNN(C3=N2)CC4=CC=CC=C4)C(=O)CC5=CC=CS5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C2=NC(=O)C3=NNN(C3=N2)CC4=CC=CC=C4)C(=O)CC5=CC=CS5" }, { 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 { 118, 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 "434.15249514" } }, count { heavy-atom 31, 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 } } }