PC-Compounds ::= { { id { id cid 651552 }, 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, 55, 56, 57, 58, 59 }, element { cl, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 20, 21, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36 }, aid2 { 22, 16, 11, 12, 15, 13, 14, 16, 15, 23, 9, 19, 24, 10, 22, 26, 19, 23, 21, 20, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 17, 18, 19, 21, 20, 22, 25, 45, 46, 27, 28, 47, 48, 49, 29, 30, 31, 50, 32, 51, 33, 52, 34, 53, 35, 54, 35, 55, 36, 56, 36, 57, 58, 59 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, 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, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 54448, 10, -4 }, { 82983, 10, -4 }, { 74323, 10, -4 }, { 74323, 10, -4 }, { 65662, 10, -4 }, { 92445, 10, -4 }, { 49836, 10, -4 }, { 74323, 10, -4 }, { 98281, 10, -4 }, { 54836, 10, -4 }, { 65662, 10, -4 }, { 82983, 10, -4 }, { 65662, 10, -4 }, { 82983, 10, -4 }, { 74323, 10, -4 }, { 74323, 10, -4 }, { 82983, 10, -4 }, { 65662, 10, -4 }, { 82983, 10, -4 }, { 64617, 10, -4 }, { 92445, 10, -4 }, { 56527, 10, -4 }, { 65662, 10, -4 }, { 95552, 10, -4 }, { 72049, 10, -4 }, { 3989, 10, -3 }, { 105337, 10, -4 }, { 88873, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 108443, 10, -4 }, { 9198, 10, -3 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 101765, 10, -4 }, { 2, 10, 0 }, { 59557, 10, -4 }, { 63542, 10, -4 }, { 85103, 10, -4 }, { 89089, 10, -4 }, { 63542, 10, -4 }, { 59557, 10, -4 }, { 89089, 10, -4 }, { 85103, 10, -4 }, { 94371, 10, -4 }, { 60293, 10, -4 }, { 76197, 10, -4 }, { 76656, 10, -4 }, { 679, 10, -2 }, { 109477, 10, -4 }, { 82807, 10, -4 }, { 39467, 10, -4 }, { 36534, 10, -4 }, { 11451, 10, -3 }, { 87839, 10, -4 }, { 23356, 10, -4 }, { 20423, 10, -4 }, { 103691, 10, -4 }, { 13834, 10, -4 } }, y { { 23614, 10, -4 }, { 37463, 10, -4 }, { 2463, 10, -4 }, { 22463, 10, -4 }, { -12537, 10, -4 }, { -25584, 10, -4 }, { 40827, 10, -4 }, { -27537, 10, -4 }, { -17537, 10, -4 }, { 49488, 10, -4 }, { 7463, 10, -4 }, { 7463, 10, -4 }, { 17463, 10, -4 }, { 17463, 10, -4 }, { -7537, 10, -4 }, { 32463, 10, -4 }, { -12537, 10, -4 }, { 37463, 10, -4 }, { -22537, 10, -4 }, { 47408, 10, -4 }, { -9489, 10, -4 }, { 33396, 10, -4 }, { -22537, 10, -4 }, { -35089, 10, -4 }, { 541, 10, -2 }, { 39782, 10, -4 }, { -37152, 10, -4 }, { -42532, 10, -4 }, { 30646, 10, -4 }, { 47872, 10, -4 }, { -46657, 10, -4 }, { -52038, 10, -4 }, { 29601, 10, -4 }, { 46827, 10, -4 }, { -541, 10, -2 }, { 37691, 10, -4 }, { 854, 10, -3 }, { 1637, 10, -4 }, { 1637, 10, -4 }, { 854, 10, -3 }, { 23289, 10, -4 }, { 16387, 10, -4 }, { 16387, 10, -4 }, { 23289, 10, -4 }, { -3596, 10, -4 }, { -25637, 10, -4 }, { 49492, 10, -4 }, { 58248, 10, -4 }, { 58707, 10, -4 }, { -32537, 10, -4 }, { -41254, 10, -4 }, { 25631, 10, -4 }, { 53536, 10, -4 }, { -47935, 10, -4 }, { -56652, 10, -4 }, { 23937, 10, -4 }, { 51843, 10, -4 }, { -59993, 10, -4 }, { 37043, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 15, 17, 17, 18, 18, 24, 24, 26, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, aid2 { 15, 23, 9, 19, 10, 22, 19, 23, 21, 20, 17, 19, 21, 20, 22, 27, 28, 29, 30, 31, 32, 33, 34, 35, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 754, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BE000040000000000000000000000000162C000003C78 8100000000005801FE00001E02080000000C0AC19F243FF0DF081000AA033777740092842B3586 A01DD8213866D88868FAC1DBD194A588688E02C8CD671000000800000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)-[4-(1-phenylpyra zolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5-chloro-3-methyl-1-phenyl-4-pyrazolyl)-[4-(1-phenyl-4-py razolo[3,4-d]pyrimidinyl)-1-piperazinyl]methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyraz olo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyraz olo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5-chloranyl-3-methyl-1-phenyl-pyrazol-4-yl)-[4-(1-phenylp yrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)-[4-(1-phenylpyra zolo[3,4-d]pyrimidin-4-yl)piperazino]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H23ClN8O/c1-18-22(23(27)34(31-18)19-8-4-2-5-9- 19)26(36)33-14-12-32(13-15-33)24-21-16-30-35(25(21)29-17-28-24)20-10-6-3-7-11- 20/h2-11,16-17H,12-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LPEVUOCRHJVJLQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "498.1683351" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H23ClN8O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "499.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NN(C(=C1C(=O)N2CCN(CC2)C3=NC=NC4=C3C=NN4C5=CC=CC=C5)Cl )C6=CC=CC=C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NN(C(=C1C(=O)N2CCN(CC2)C3=NC=NC4=C3C=NN4C5=CC=CC=C5)Cl )C6=CC=CC=C6" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 85, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "498.1683351" } }, count { heavy-atom 36, 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 } } }