PC-Compounds ::= { { id { id cid 51361192 }, 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 }, element { o, o, o, 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, h, 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 14, 15, 25, 28, 9, 14, 33, 6, 8, 34, 15, 37, 16, 26, 27, 9, 10, 15, 17, 18, 12, 13, 29, 30, 14, 31, 32, 21, 22, 19, 20, 19, 35, 20, 36, 38, 39, 23, 40, 24, 41, 25, 42, 25, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 5694, 10, -3 }, { 44865, 10, -4 }, { 114003, 10, -4 }, { 51588, 10, -4 }, { 25896, 10, -4 }, { 28987, 10, -4 }, { 33987, 10, -4 }, { 33987, 10, -4 }, { 42077, 10, -4 }, { 33987, 10, -4 }, { 75961, 10, -4 }, { 6853, 10, -3 }, { 85472, 10, -4 }, { 59019, 10, -4 }, { 38987, 10, -4 }, { 33987, 10, -4 }, { 42647, 10, -4 }, { 25326, 10, -4 }, { 42647, 10, -4 }, { 25326, 10, -4 }, { 87551, 10, -4 }, { 92903, 10, -4 }, { 97061, 10, -4 }, { 102413, 10, -4 }, { 104493, 10, -4 }, { 25326, 10, -4 }, { 42647, 10, -4 }, { 121435, 10, -4 }, { 78872, 10, -4 }, { 71075, 10, -4 }, { 65619, 10, -4 }, { 73415, 10, -4 }, { 52876, 10, -4 }, { 2, 10, 0 }, { 48016, 10, -4 }, { 19957, 10, -4 }, { 25342, 10, -4 }, { 48016, 10, -4 }, { 19957, 10, -4 }, { 82943, 10, -4 }, { 91614, 10, -4 }, { 9835, 10, -3 }, { 107021, 10, -4 }, { 22226, 10, -4 }, { 19957, 10, -4 }, { 28426, 10, -4 }, { 39547, 10, -4 }, { 48016, 10, -4 }, { 45747, 10, -4 }, { 125583, 10, -4 }, { 126042, 10, -4 }, { 117286, 10, -4 } }, y { { 30021, 10, -4 }, { 34239, 10, -4 }, { 1148, 10, -3 }, { 13548, 10, -4 }, { 16639, 10, -4 }, { 26149, 10, -4 }, { -29239, 10, -4 }, { 10761, 10, -4 }, { 16639, 10, -4 }, { 761, 10, -4 }, { 23841, 10, -4 }, { 1715, 10, -3 }, { 20751, 10, -4 }, { 2024, 10, -3 }, { 26149, 10, -4 }, { -19239, 10, -4 }, { -4239, 10, -4 }, { -4239, 10, -4 }, { -14239, 10, -4 }, { -14239, 10, -4 }, { 10969, 10, -4 }, { 27442, 10, -4 }, { 7879, 10, -4 }, { 24352, 10, -4 }, { 1457, 10, -3 }, { -34239, 10, -4 }, { -34239, 10, -4 }, { 18172, 10, -4 }, { 29315, 10, -4 }, { 27658, 10, -4 }, { 11675, 10, -4 }, { 13332, 10, -4 }, { 7484, 10, -4 }, { 14723, 10, -4 }, { -1139, 10, -4 }, { -1139, 10, -4 }, { 31165, 10, -4 }, { -17339, 10, -4 }, { -17339, 10, -4 }, { 6821, 10, -4 }, { 33506, 10, -4 }, { 1814, 10, -4 }, { 285, 10, -2 }, { -2887, 10, -3 }, { -37339, 10, -4 }, { -39609, 10, -4 }, { -39609, 10, -4 }, { -37339, 10, -4 }, { -2887, 10, -3 }, { 13564, 10, -4 }, { 2232, 10, -3 }, { 22779, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 8, 9, 10, 10, 13, 13, 16, 16, 17, 18, 21, 22, 23, 24 }, aid2 { 6, 8, 15, 9, 15, 17, 18, 21, 22, 19, 20, 19, 20, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 589, 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 3 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000000000001000000003060 00000000000000014000001E00180000000C0C81980632C683E204008802255250008208002122 021AA8018E6CC80C6632C4B1BB94302864D411C8E94798C8A08E28000000000000005000000000 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 "N-[3-[4-(dimethylamino)phenyl]-5-oxo-1,2-dihydropyrazol-4- yl]-3-(4-methoxyphenyl)propanamide" }, { 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 "N-[3-[4-(dimethylamino)phenyl]-5-oxo-1,2-dihydropyrazol-4- yl]-3-(4-methoxyphenyl)propanamide" }, { 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 "N-[3-[4-(dimethylamino)phenyl]-5-oxo-1,2-dihydropyr azol-4-yl]-3-(4-methoxyphenyl)propanamide" }, { 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 "N-[3-[4-(dimethylamino)phenyl]-5-oxo-1,2-dihydropyrazol-4- yl]-3-(4-methoxyphenyl)propanamide" }, { 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 "N-[3-[4-(dimethylamino)phenyl]-5-oxidanylidene-1,2-dihydro pyrazol-4-yl]-3-(4-methoxyphenyl)propanamide" }, { 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 "N-[3-[4-(dimethylamino)phenyl]-5-keto-3-pyrazolin-4-yl]-3- (4-methoxyphenyl)propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H24N4O3/c1-25(2)16-9-7-15(8-10-16)19-20(21(27) 24-23-19)22-18(26)13-6-14-4-11-17(28-3)12-5-14/h4-5,7-12H,6,13H2,1-3H3,(H,22,2 6)(H2,23,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YAUWCLGXKSYXME-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 { 27, 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 "380.18484064" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H24N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=CC=C(C=C1)C2=C(C(=O)NN2)NC(=O)CCC3=CC=C(C=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=CC=C(C=C1)C2=C(C(=O)NN2)NC(=O)CCC3=CC=C(C=C3)OC" }, { 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 { 827, 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 "380.18484064" } }, 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 } } }