PC-Compounds ::= { { id { id cid 37825 }, 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 }, element { cl, o, n, n, 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, 3, 3, 4, 4, 5, 5, 5, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21 }, aid2 { 19, 5, 30, 6, 8, 9, 6, 12, 6, 7, 11, 8, 13, 14, 10, 22, 23, 12, 24, 25, 15, 16, 26, 27, 17, 28, 18, 29, 19, 31, 20, 32, 18, 33, 34, 21, 21, 35, 36 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 11, 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 }, conformers { { x { { 7692, 10, -3 }, { 39396, 10, -4 }, { 50274, 10, -4 }, { 63518, 10, -4 }, { 45274, 10, -4 }, { 53364, 10, -4 }, { 37183, 10, -4 }, { 40274, 10, -4 }, { 57123, 10, -4 }, { 67328, 10, -4 }, { 51151, 10, -4 }, { 70547, 10, -4 }, { 27029, 10, -4 }, { 33424, 10, -4 }, { 61097, 10, -4 }, { 47084, 10, -4 }, { 2, 10, 0 }, { 23219, 10, -4 }, { 66974, 10, -4 }, { 52962, 10, -4 }, { 62907, 10, -4 }, { 51824, 10, -4 }, { 59387, 10, -4 }, { 67513, 10, -4 }, { 73466, 10, -4 }, { 76029, 10, -4 }, { 74339, 10, -4 }, { 25182, 10, -4 }, { 35408, 10, -4 }, { 3323, 10, -3 }, { 63618, 10, -4 }, { 40918, 10, -4 }, { 1394, 10, -3 }, { 19088, 10, -4 }, { 5044, 10, -3 }, { 66551, 10, -4 } }, y { { 1305, 10, -3 }, { 705, 10, -3 }, { -16428, 10, -4 }, { -4595, 10, -4 }, { -104, 10, -3 }, { -6918, 10, -4 }, { -6918, 10, -4 }, { -16428, 10, -4 }, { -24276, 10, -4 }, { -22189, 10, -4 }, { 705, 10, -3 }, { -12282, 10, -4 }, { -4595, 10, -4 }, { -24276, 10, -4 }, { 6005, 10, -4 }, { 16186, 10, -4 }, { -12282, 10, -4 }, { -22189, 10, -4 }, { 14095, 10, -4 }, { 24276, 10, -4 }, { 2323, 10, -3 }, { -27494, 10, -4 }, { -30048, 10, -4 }, { -28386, 10, -4 }, { -23067, 10, -4 }, { -15179, 10, -4 }, { -7377, 10, -4 }, { 1323, 10, -4 }, { -3015, 10, -3 }, { 6402, 10, -4 }, { 341, 10, -4 }, { 16834, 10, -4 }, { -1097, 10, -3 }, { -26812, 10, -4 }, { 2994, 10, -3 }, { 28246, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 7, 7, 8, 11, 11, 13, 14, 15, 16, 17, 19, 20 }, aid2 { 2, 8, 13, 14, 15, 16, 17, 18, 19, 20, 18, 21, 21 } } } } } }, 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 { 441, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 1 }, { 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 '00000371C07B20000400000000000000000000000001600000003060 80000000000058014000001E02000800000C4EC1982431C083000200A002266264048200012107 00098800286E880A2622C1DB9184700866C001D8D80790C0E00E80000020000200000000004000 040000000000000000'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 "10-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]indol-10 -ol" }, { 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 "10-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]indol-10 -ol" }, { 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 "10-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]i ndol-10-ol" }, { 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 "10-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]indol-10 -ol" }, { 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 "10-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]indol-10 -ol" }, { 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 "10-(3-chlorophenyl)-3,4-dihydro-2H-pyrimid[1,2-a]indol-10- ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H15ClN2O/c18-13-6-3-5-12(11-13)17(21)14-7-1-2- 8-15(14)20-10-4-9-19-16(17)20/h1-3,5-8,11,21H,4,9-10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VKQDZNZTPGLGFD-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 { 26, 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 "298.0872908" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H15ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "298.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN=C2C(C3=CC=CC=C3N2C1)(C4=CC(=CC=C4)Cl)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN=C2C(C3=CC=CC=C3N2C1)(C4=CC(=CC=C4)Cl)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 358, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "298.0872908" } }, count { heavy-atom 21, 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 } } }