PC-Compounds ::= { { id { id cid 53299592 }, 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 }, 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, 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, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24 }, aid2 { 23, 11, 8, 11, 31, 14, 15, 15, 41, 42, 7, 8, 25, 26, 9, 27, 28, 29, 30, 16, 17, 11, 13, 15, 13, 14, 18, 32, 19, 20, 33, 21, 34, 22, 35, 23, 36, 24, 37, 24, 38, 23, 39, 40 }, order { single, double, single, single, single, double, single, single, single, 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, 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 }, conformers { { x { { 2, 10, 0 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 89942, 10, -4 }, { 79162, 10, -4 }, { 75176, 10, -4 }, { 92063, 10, -4 }, { 96048, 10, -4 }, { 83402, 10, -4 }, { 87388, 10, -4 }, { 67252, 10, -4 }, { 55301, 10, -4 }, { 103972, 10, -4 }, { 75913, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 103972, 10, -4 }, { 75913, 10, -4 }, { 23284, 10, -4 }, { 89942, 10, -4 }, { 72622, 10, -4 }, { 77991, 10, -4 } }, y { { -37142, 10, -4 }, { -219, 10, -2 }, { -69, 10, -2 }, { -369, 10, -2 }, { -369, 10, -2 }, { 81, 10, -2 }, { 131, 10, -2 }, { -19, 10, -2 }, { 231, 10, -2 }, { -219, 10, -2 }, { -169, 10, -2 }, { -219, 10, -2 }, { -169, 10, -2 }, { -319, 10, -2 }, { -319, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { -16553, 10, -4 }, { -37247, 10, -4 }, { 381, 10, -2 }, { 381, 10, -2 }, { -21692, 10, -4 }, { -32108, 10, -4 }, { 431, 10, -2 }, { 13926, 10, -4 }, { 7023, 10, -4 }, { 7274, 10, -4 }, { 14177, 10, -4 }, { -7726, 10, -4 }, { -823, 10, -4 }, { -38, 10, -2 }, { -107, 10, -2 }, { 25, 10, -1 }, { 25, 10, -1 }, { -10354, 10, -4 }, { -43446, 10, -4 }, { 412, 10, -2 }, { 412, 10, -2 }, { -18571, 10, -4 }, { 493, 10, -2 }, { -431, 10, -2 }, { -338, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 9, 9, 10, 10, 12, 12, 12, 14, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 14, 15, 16, 17, 13, 15, 13, 14, 18, 19, 20, 21, 22, 23, 24, 24, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 413, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B20000400000000000000000000000000000000003C60 80000000000000B1F400001E02100000000C0AC19E2431F0F2C81000A803277274008280292507 200898A13866D88820FAC1D791842188609602C8C9E71889C09E04000000020200000800000004 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-7-chloro-N-(3-phenylpropyl)quinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-7-chloro-N-(3-phenylpropyl)-3-quinolinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-7-chloro-N-(3-phenylpropyl)quinoline-3-carb oxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-7-chloro-N-(3-phenylpropyl)quinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azanyl-7-chloranyl-N-(3-phenylpropyl)quinoline-3-carboxa mide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-7-chloro-N-(3-phenylpropyl)quinoline-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H18ClN3O/c20-15-9-8-14-11-16(18(21)23-17(14)12 -15)19(24)22-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12H,4,7,10H2,(H2,21,23)(H, 22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JNBPJDZBSRPJBA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 46, 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 "339.1138399" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H18ClN3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "339.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)CCCNC(=O)C2=C(N=C3C=C(C=CC3=C2)Cl)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)CCCNC(=O)C2=C(N=C3C=C(C=CC3=C2)Cl)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 68, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "339.1138399" } }, count { heavy-atom 24, 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 } } }