PC-Compounds ::= { { id { id cid 56190487 }, 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 }, element { o, 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, 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, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 15, 8, 10, 19, 7, 15, 21, 11, 12, 34, 7, 9, 16, 17, 11, 18, 12, 13, 14, 31, 32, 20, 15, 33, 26, 27, 22, 35, 23, 36, 24, 37, 38, 39, 40, 25, 41, 42, 43, 44, 23, 45, 46, 25, 47, 48, 28, 49, 29, 50, 30, 51, 30, 52, 53 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 38, 10, -1 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 6069, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 6935, 10, -3 }, { 66441, 10, -4 }, { 72641, 10, -4 }, { 78841, 10, -4 }, { 41291, 10, -4 }, { 4046, 10, -3 }, { 4666, 10, -3 }, { 5286, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 55321, 10, -4 }, { 41291, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 81301, 10, -4 } }, y { { 0, 10, 0 }, { -35, 10, -1 }, { 1, 10, 0 }, { -35, 10, -1 }, { 0, 10, 0 }, { -2, 10, 0 }, { -3, 10, 0 }, { 15, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { 25, 10, -1 }, { -3, 10, 0 }, { -14653, 10, -4 }, { -35347, 10, -4 }, { 25, 10, -1 }, { -0, 10, 0 }, { 15, 10, -1 }, { -45, 10, -1 }, { -19792, 10, -4 }, { -30208, 10, -4 }, { 3, 10, 0 }, { 25, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 45, 10, -1 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { -169, 10, -2 }, { -31, 10, -2 }, { -8454, 10, -4 }, { -41546, 10, -4 }, { 281, 10, -2 }, { -0, 10, 0 }, { -62, 10, -2 }, { -0, 10, 0 }, { 119, 10, -2 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 }, { -16671, 10, -4 }, { -33329, 10, -4 }, { 362, 10, -2 }, { 281, 10, -2 }, { 269, 10, -2 }, { 269, 10, -2 }, { 431, 10, -2 }, { 431, 10, -2 }, { 512, 10, -2 } }, 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 }, aid1 { 4, 4, 6, 6, 6, 7, 8, 8, 9, 11, 13, 14, 14, 16, 17, 18, 20, 22, 24, 26, 27, 28, 29 }, aid2 { 7, 15, 7, 9, 16, 17, 11, 18, 13, 20, 15, 26, 27, 22, 23, 24, 25, 23, 25, 28, 29, 30, 30 } } } } } }, 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 { 655, 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 3 }, { 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000000000000003060 C1000000000000815000001E00100000000C08C1980432C083C000008802255250008200002102 000888010874C8086032C09591942008609600C8C9871C88808E00000000000200200000000000 040040000000000000'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-[2-[benzyl(methyl)amino]phenyl]-1-methyl-2-oxo-quinoline -4-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 "1-methyl-N-[2-[methyl-(phenylmethyl)amino]phenyl]-2-oxo-4- 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-[2-[benzyl(methyl)amino]phenyl]-1-methyl-2-oxoqui noline-4-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-[2-[benzyl(methyl)amino]phenyl]-1-methyl-2-oxoquinoline- 4-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 "1-methyl-N-[2-[methyl-(phenylmethyl)amino]phenyl]-2-oxidan ylidene-quinoline-4-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-[2-[benzyl(methyl)amino]phenyl]-2-keto-1-methyl-cinchoni namide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H23N3O2/c1-27(17-18-10-4-3-5-11-18)23-15-9-7-1 3-21(23)26-25(30)20-16-24(29)28(2)22-14-8-6-12-19(20)22/h3-16H,17H2,1-2H3,(H,2 6,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KVGYSBSAYOQZPP-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 { 37, 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 "397.17902698" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H23N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=CC=CC=C2C(=CC1=O)C(=O)NC3=CC=CC=C3N(C)CC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=CC=CC=C2C(=CC1=O)C(=O)NC3=CC=CC=C3N(C)CC4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 526, 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 "397.17902698" } }, count { heavy-atom 30, 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 } } }