PC-Compounds ::= { { id { id cid 53299593 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 25, 25, 25 }, aid2 { 24, 12, 22, 25, 8, 12, 30, 14, 15, 15, 39, 40, 8, 9, 26, 27, 28, 29, 16, 17, 12, 13, 15, 13, 14, 18, 31, 21, 19, 32, 20, 33, 23, 34, 22, 35, 22, 36, 24, 37, 24, 38, 41, 42, 43 }, order { single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 81282, 10, -4 }, { 115923, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 37702, 10, -4 }, { 107263, 10, -4 }, { 98602, 10, -4 }, { 37702, 10, -4 }, { 107263, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 115923, 10, -4 }, { 79162, 10, -4 }, { 75176, 10, -4 }, { 83402, 10, -4 }, { 87388, 10, -4 }, { 67252, 10, -4 }, { 55301, 10, -4 }, { 98602, 10, -4 }, { 84573, 10, -4 }, { 37773, 10, -4 }, { 112632, 10, -4 }, { 98602, 10, -4 }, { 37773, 10, -4 }, { 23284, 10, -4 }, { 72622, 10, -4 }, { 77991, 10, -4 }, { 122123, 10, -4 }, { 115923, 10, -4 }, { 109723, 10, -4 } }, y { { -34642, 10, -4 }, { -194, 10, -2 }, { 306, 10, -2 }, { -44, 10, -2 }, { -344, 10, -2 }, { -344, 10, -2 }, { 106, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { -194, 10, -2 }, { -194, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { 106, 10, -2 }, { 256, 10, -2 }, { -14053, 10, -4 }, { 156, 10, -2 }, { 306, 10, -2 }, { -34747, 10, -4 }, { 256, 10, -2 }, { -19192, 10, -4 }, { -29608, 10, -4 }, { 406, 10, -2 }, { 16426, 10, -4 }, { 9523, 10, -4 }, { -5226, 10, -4 }, { 1677, 10, -4 }, { -13, 10, -2 }, { -82, 10, -2 }, { 44, 10, -2 }, { 287, 10, -2 }, { -7854, 10, -4 }, { 125, 10, -2 }, { 368, 10, -2 }, { -40946, 10, -4 }, { -16071, 10, -4 }, { -406, 10, -2 }, { -313, 10, -2 }, { 406, 10, -2 }, { 468, 10, -2 }, { 406, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 9, 10, 10, 11, 11, 11, 14, 16, 17, 18, 19, 20, 21, 23 }, aid2 { 14, 15, 16, 17, 13, 15, 13, 14, 18, 21, 19, 20, 23, 22, 22, 24, 24 } } } } } }, 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 { 442, 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 4 }, { 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 2 }, { 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 '00000371E07B30000400000000000000000000000000000000003C60 80000000000000B1F400001E02100000000C0EC19E2633F6F2C81400A803277274008288292527 200898A13E6ED88C26FAC5F79B8431A864D613C8E9E798C9C09E24000000020200004800000004 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 "2-amino-7-chloro-N-[2-(4-methoxyphenyl)ethyl]quinoline-3-c arboxamide" }, { 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 "2-amino-7-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-quinolinec arboxamide" }, { 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 "2-amino-7-chloro-N-[2-(4-methoxyphenyl)ethyl]quinol ine-3-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 "2-amino-7-chloro-N-[2-(4-methoxyphenyl)ethyl]quinoline-3-c arboxamide" }, { 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 "2-azanyl-7-chloranyl-N-[2-(4-methoxyphenyl)ethyl]quinoline -3-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 "2-amino-7-chloro-N-[2-(4-methoxyphenyl)ethyl]quinoline-3-c arboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H18ClN3O2/c1-25-15-6-2-12(3-7-15)8-9-22-19(24) 16-10-13-4-5-14(20)11-17(13)23-18(16)21/h2-7,10-11H,8-9H2,1H3,(H2,21,23)(H,22, 24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AWCWKPFEOVLCML-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 { 42, 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 "355.1087545" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H18ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "355.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)CCNC(=O)C2=C(N=C3C=C(C=CC3=C2)Cl)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)CCNC(=O)C2=C(N=C3C=C(C=CC3=C2)Cl)N" }, { 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 { 772, 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 "355.1087545" } }, count { heavy-atom 25, 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 } } }