PC-Compounds ::= { { id { id cid 2353710 }, 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 }, element { cl, o, 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, 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, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 15, 6, 9, 12, 15, 21, 40, 22, 23, 7, 8, 10, 13, 11, 29, 30, 10, 14, 15, 16, 31, 32, 17, 33, 34, 35, 36, 18, 37, 19, 20, 18, 38, 39, 22, 41, 23, 42, 24, 25, 43, 44, 26, 45, 27, 46, 28, 47, 28, 48 }, order { single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 72101, 10, -4 }, { 43211, 10, -4 }, { 3732, 10, -3 }, { 59674, 10, -4 }, { 52531, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 43211, 10, -4 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 46318, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 39639, 10, -4 }, { 56103, 10, -4 }, { 62781, 10, -4 }, { 42746, 10, -4 }, { 59209, 10, -4 }, { 56103, 10, -4 }, { 72566, 10, -4 }, { 59209, 10, -4 }, { 75673, 10, -4 }, { 68994, 10, -4 }, { 53715, 10, -4 }, { 55359, 10, -4 }, { 39385, 10, -4 }, { 37742, 10, -4 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 63815, 10, -4 }, { 33572, 10, -4 }, { 60243, 10, -4 }, { 38605, 10, -4 }, { 65276, 10, -4 }, { 50036, 10, -4 }, { 76707, 10, -4 }, { 55069, 10, -4 }, { 81739, 10, -4 } }, y { { 55573, 10, -4 }, { 22933, 10, -4 }, { -7062, 10, -4 }, { 17552, 10, -4 }, { -55573, 10, -4 }, { -1011, 10, -3 }, { -2062, 10, -4 }, { -19615, 10, -4 }, { 2938, 10, -4 }, { 5985, 10, -4 }, { -27058, 10, -4 }, { -12062, 10, -4 }, { -2062, 10, -4 }, { 7938, 10, -4 }, { 1549, 10, -3 }, { -36563, 10, -4 }, { -7062, 10, -4 }, { 2938, 10, -4 }, { -44006, 10, -4 }, { -38625, 10, -4 }, { 27058, 10, -4 }, { -53511, 10, -4 }, { -4813, 10, -3 }, { 34501, 10, -4 }, { 2912, 10, -3 }, { 44006, 10, -4 }, { 38625, 10, -4 }, { 46068, 10, -4 }, { -24494, 10, -4 }, { -16694, 10, -4 }, { -22179, 10, -4 }, { -29978, 10, -4 }, { -18262, 10, -4 }, { -8262, 10, -4 }, { -2062, 10, -4 }, { 4138, 10, -4 }, { 14138, 10, -4 }, { -10162, 10, -4 }, { 6038, 10, -4 }, { 12938, 10, -4 }, { -42727, 10, -4 }, { -3401, 10, -3 }, { -58126, 10, -4 }, { -49409, 10, -4 }, { 33222, 10, -4 }, { 24505, 10, -4 }, { 48621, 10, -4 }, { 39904, 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 }, aid1 { 3, 3, 3, 5, 5, 6, 7, 9, 9, 12, 14, 16, 16, 17, 19, 20, 21, 21, 24, 25, 26, 27 }, aid2 { 6, 9, 12, 22, 23, 7, 10, 10, 14, 17, 18, 19, 20, 18, 22, 23, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 516, 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 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 "2021.10.14" }, value binary '00000371E07B20000400000000000000000000000001600000003C58 8000000000005801FC00001E02100000000C0AC19E243EC0B3CC1800A803357754008280203507 2008D8213866D80820FAC1D791842188609400C8C9471C88C08E80004000000000000000800000 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 "N-(4-chlorophenyl)-2-methyl-3-[2-(4-pyridyl)ethyl]indolizi ne-1-carboxamide" }, { 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 "N-(4-chlorophenyl)-2-methyl-3-(2-pyridin-4-ylethyl)-1-indo lizinecarboxamide" }, { 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 "N-(4-chlorophenyl)-2-methyl-3-(2-pyridin-4-ylethyl) indolizine-1-carboxamide" }, { 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 "N-(4-chlorophenyl)-2-methyl-3-(2-pyridin-4-ylethyl)indoliz ine-1-carboxamide" }, { 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 "N-(4-chlorophenyl)-2-methyl-3-(2-pyridin-4-ylethyl)indoliz ine-1-carboxamide" }, { 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 "N-(4-chlorophenyl)-2-methyl-3-[2-(4-pyridyl)ethyl]indolizi ne-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H20ClN3O/c1-16-20(10-5-17-11-13-25-14-12-17)27 -15-3-2-4-21(27)22(16)23(28)26-19-8-6-18(24)7-9-19/h2-4,6-9,11-15H,5,10H2,1H3, (H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HYYNDJCSIMZIJW-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 { 55, 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 "389.1294900" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H20ClN3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "389.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N2C=CC=CC2=C1C(=O)NC3=CC=C(C=C3)Cl)CCC4=CC=NC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N2C=CC=CC2=C1C(=O)NC3=CC=C(C=C3)Cl)CCC4=CC=NC=C4" }, { 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 { 464, 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 "389.1294900" } }, count { heavy-atom 28, 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 } } }