PC-Compound ::= { id { id cid 53382850 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 16, 6, 16, 32, 13, 18, 18, 44, 45, 6, 10, 11, 28, 29, 14, 15, 17, 12, 16, 18, 12, 13, 19, 14, 30, 15, 31, 33, 20, 34, 35, 21, 22, 23, 36, 24, 37, 25, 38, 26, 39, 24, 40, 41, 27, 42, 27, 43, 46 }, order { double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 72241, 10, -4 }, { 72241, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 54641, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 72169, 10, -4 }, { 72169, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 86659, 10, -4 }, { 86659, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 3732, 10, -3 }, { 31951, 10, -4 }, { 2866, 10, -3 } }, y { { 294, 10, -2 }, { 144, 10, -2 }, { 444, 10, -2 }, { 444, 10, -2 }, { -6, 10, -2 }, { 94, 10, -2 }, { -206, 10, -2 }, { 294, 10, -2 }, { 294, 10, -2 }, { -56, 10, -2 }, { -56, 10, -2 }, { 244, 10, -2 }, { 394, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { 244, 10, -2 }, { -306, 10, -2 }, { 394, 10, -2 }, { 24053, 10, -4 }, { 44747, 10, -4 }, { -356, 10, -2 }, { -356, 10, -2 }, { 29192, 10, -4 }, { 39608, 10, -4 }, { -456, 10, -2 }, { -456, 10, -2 }, { -506, 10, -2 }, { 15226, 10, -4 }, { 8323, 10, -4 }, { -25, 10, -2 }, { -25, 10, -2 }, { 113, 10, -2 }, { 182, 10, -2 }, { -187, 10, -2 }, { -187, 10, -2 }, { 17854, 10, -4 }, { 50946, 10, -4 }, { -325, 10, -2 }, { -325, 10, -2 }, { 26071, 10, -4 }, { 42729, 10, -4 }, { -487, 10, -2 }, { -487, 10, -2 }, { 506, 10, -2 }, { 413, 10, -2 }, { -568, 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 { 3, 3, 5, 5, 7, 7, 8, 8, 9, 9, 9, 10, 11, 13, 17, 17, 19, 20, 21, 22, 23, 25, 26 }, aid2 { 13, 18, 10, 11, 14, 15, 12, 18, 12, 13, 19, 14, 15, 20, 21, 22, 23, 24, 25, 26, 24, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 482, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B20000000000000000000000000000000000000003C60C1 000000000000B1F400001E00100000000C08C19E0431F0F2C81000A80327727400828029250220 0898A13864D88820FAC0D591842188608602C8C9E71889C09EC000000000020000800000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-amino-N-[(4-phenylphenyl)methyl]quinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-amino-N-[(4-phenylphenyl)methyl]-3-quinolinecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-amino-N-[(4-phenylphenyl)methyl]quinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-azanyl-N-[(4-phenylphenyl)methyl]quinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-amino-N-(4-phenylbenzyl)quinoline-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C23H19N3O/c24-22-20(14-19-8-4-5-9-21(19)26-22)23(27 )25-15-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H,15H2,(H2,24,26)(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "XMFAEFAZCFUPJW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 353152812, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C23H19N3O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 35341646, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C(C=C1)C2=CC=C(C=C2)CNC(=O)C3=CC4=CC=CC=C4N=C3N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C(C=C1)C2=CC=C(C=C2)CNC(=O)C3=CC4=CC=CC=C4N=C3N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 68, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 353152812, 10, -6 } } }, count { heavy-atom 27, 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 9 } }