PC-Compounds ::= { { id { id cid 53299581 }, 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 }, element { cl, cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22 }, aid2 { 17, 23, 13, 9, 13, 27, 11, 14, 14, 35, 36, 10, 13, 14, 10, 11, 15, 12, 24, 25, 26, 16, 17, 18, 19, 28, 20, 29, 21, 22, 30, 20, 31, 32, 23, 33, 23, 34 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 55321, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 4666, 10, -3 }, { 58612, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 86671, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 58612, 10, -4 }, { 86671, 10, -4 }, { 63981, 10, -4 }, { 6935, 10, -3 } }, y { { 106, 10, -2 }, { 406, 10, -2 }, { -194, 10, -2 }, { -44, 10, -2 }, { -344, 10, -2 }, { -344, 10, -2 }, { -194, 10, -2 }, { -194, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { -294, 10, -2 }, { 106, 10, -2 }, { -144, 10, -2 }, { -294, 10, -2 }, { -14053, 10, -4 }, { -34747, 10, -4 }, { 156, 10, -2 }, { 156, 10, -2 }, { -19192, 10, -4 }, { -29608, 10, -4 }, { 256, 10, -2 }, { 256, 10, -2 }, { 306, 10, -2 }, { -5226, 10, -4 }, { 1677, 10, -4 }, { -82, 10, -2 }, { -13, 10, -2 }, { -7854, 10, -4 }, { -40946, 10, -4 }, { 125, 10, -2 }, { -16071, 10, -4 }, { -32729, 10, -4 }, { 287, 10, -2 }, { 287, 10, -2 }, { -406, 10, -2 }, { -313, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 8, 8, 11, 12, 12, 15, 16, 17, 18, 19, 21, 22 }, aid2 { 11, 14, 10, 14, 10, 11, 15, 16, 17, 18, 19, 20, 21, 22, 20, 23, 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 { 423, 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 3 }, { 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 '00000371C07B20000600000000000000000000000000000000003C60 80000000000000B1F400001E02100000000C0AC19E2431F0F2C81000A803277274008280292507 200898A13866D88820FAC1D791842188608602C8C9E71889C09E04000000008300000800000001 060000000000000000'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-N-[(2,4-dichlorophenyl)methyl]quinoline-3-carboxam ide" }, { 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-N-[(2,4-dichlorophenyl)methyl]-3-quinolinecarboxam ide" }, { 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-N-[(2,4-dichlorophenyl)methyl]quinoline-3-c arboxamide" }, { 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-N-[(2,4-dichlorophenyl)methyl]quinoline-3-carboxam ide" }, { 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-N-[(2,4-dichlorophenyl)methyl]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-N-(2,4-dichlorobenzyl)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/C17H13Cl2N3O/c18-12-6-5-11(14(19)8-12)9-21-17(23) 13-7-10-3-1-2-4-15(10)22-16(13)20/h1-8H,9H2,(H2,20,22)(H,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LLCFXDKVMACDOG-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 { 44, 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 "345.0435674" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H13Cl2N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C=C(C(=N2)N)C(=O)NCC3=C(C=C(C=C3)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C=C(C(=N2)N)C(=O)NCC3=C(C=C(C=C3)Cl)Cl" }, { 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 "345.0435674" } }, count { heavy-atom 23, 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 } } }