PC-Compounds ::= { { id { id cid 51361190 }, 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 }, element { o, o, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 15, 16, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 17, 4, 8, 29, 14, 34, 10, 17, 35, 11, 22, 23, 18, 20, 9, 10, 12, 13, 14, 15, 16, 15, 30, 16, 31, 32, 33, 18, 21, 20, 24, 25, 26, 24, 36, 37, 38, 39, 40, 41, 42, 43, 27, 44, 28, 45, 28, 46, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, double, 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 } }, 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 }, conformers { { x { { 74915, 10, -4 }, { 63981, 10, -4 }, { 97128, 10, -4 }, { 92128, 10, -4 }, { 72641, 10, -4 }, { 98753, 10, -4 }, { 4666, 10, -3 }, { 90437, 10, -4 }, { 92516, 10, -4 }, { 81301, 10, -4 }, { 96674, 10, -4 }, { 102026, 10, -4 }, { 85084, 10, -4 }, { 82347, 10, -4 }, { 104106, 10, -4 }, { 87164, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 108264, 10, -4 }, { 91322, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 103294, 10, -4 }, { 106634, 10, -4 }, { 79188, 10, -4 }, { 110002, 10, -4 }, { 82556, 10, -4 }, { 9465, 10, -3 }, { 72641, 10, -4 }, { 6069, 10, -3 }, { 11018, 10, -3 }, { 11416, 10, -3 }, { 106348, 10, -4 }, { 9547, 10, -3 }, { 86714, 10, -4 }, { 87173, 10, -4 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -32735, 10, -4 }, { -26098, 10, -4 }, { -19462, 10, -4 }, { -28122, 10, -4 }, { -11098, 10, -4 }, { 27095, 10, -4 }, { -16098, 10, -4 }, { -12031, 10, -4 }, { -2249, 10, -4 }, { -16098, 10, -4 }, { 17314, 10, -4 }, { 841, 10, -4 }, { 4442, 10, -4 }, { -26043, 10, -4 }, { 10622, 10, -4 }, { 14224, 10, -4 }, { -16098, 10, -4 }, { -11098, 10, -4 }, { -1098, 10, -4 }, { -11098, 10, -4 }, { -1098, 10, -4 }, { 30185, 10, -4 }, { 33786, 10, -4 }, { 3902, 10, -4 }, { 4248, 10, -4 }, { -16445, 10, -4 }, { -89, 10, -3 }, { -11306, 10, -4 }, { -18814, 10, -4 }, { -3308, 10, -4 }, { 2526, 10, -4 }, { 12538, 10, -4 }, { 18372, 10, -4 }, { -33786, 10, -4 }, { -4898, 10, -4 }, { 2002, 10, -4 }, { 24289, 10, -4 }, { 32101, 10, -4 }, { 36082, 10, -4 }, { 38394, 10, -4 }, { 37935, 10, -4 }, { 29179, 10, -4 }, { 10102, 10, -4 }, { 10448, 10, -4 }, { -22644, 10, -4 }, { 2231, 10, -4 }, { -14427, 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, 4, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 18, 19, 19, 19, 20, 21, 25, 26, 27 }, aid2 { 4, 8, 14, 18, 20, 10, 12, 13, 14, 15, 16, 15, 16, 21, 20, 24, 25, 26, 24, 27, 28, 28 } } } } } }, 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 { 639, 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 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 "2021.05.07" }, value binary '00000371E07BB0000000000000000000000000000001000000003C60 80000000000000B1F400001E00180000000C08819E0432C0F3EA1000A803257254008280202702 221AB821B864D80860F2C095B1942108608400C8C9C71888808E08000000000200001000000000 040000000000000000'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]quinoline-2-carboxamide" }, { 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]-2-quinolinecarboxamide" }, { 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]quinoline-2-carboxamide" }, { 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]quinoline-2-carboxamide" }, { 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]quinoline-2-carboxamide" }, { 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]qui naldamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H19N5O2/c1-26(2)15-10-7-14(8-11-15)18-19(21(28 )25-24-18)23-20(27)17-12-9-13-5-3-4-6-16(13)22-17/h3-12H,1-2H3,(H,23,27)(H2,24 ,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MMYKVOYCWBHGLL-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 { 31, 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 "373.15387487" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H19N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.4" }, { 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)C3=NC4=CC=CC=C4C=C3" }, { 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)C3=NC4=CC=CC=C4C=C3" }, { 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 { 864, 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 "373.15387487" } }, 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 } } }