PC-Compound ::= { id { id cid 4195914 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { cl, cl, cl, cl, o, o, n, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 40, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47 }, aid2 { 40, 41, 49, 48, 16, 17, 12, 16, 60, 13, 17, 61, 24, 26, 25, 27, 12, 13, 14, 15, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 19, 18, 21, 23, 20, 22, 24, 29, 25, 28, 26, 30, 27, 31, 32, 33, 34, 35, 62, 63, 64, 65, 66, 67, 36, 68, 37, 69, 40, 43, 41, 42, 38, 71, 39, 70, 38, 72, 39, 73, 74, 75, 44, 45, 47, 77, 46, 76, 49, 78, 48, 79, 49, 81, 48, 80 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 72641, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 68981, 10, -4 }, { 58981, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 98901, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 98901, 10, -4 }, { 29061, 10, -4 }, { 107962, 10, -4 }, { 2, 10, 0 }, { 107962, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 63612, 10, -4 }, { 72081, 10, -4 }, { 7435, 10, -3 }, { 6435, 10, -3 }, { 55881, 10, -4 }, { 53612, 10, -4 }, { 67272, 10, -4 }, { 6069, 10, -3 }, { 67081, 10, -4 }, { 6935, 10, -3 }, { 60881, 10, -4 }, { 60881, 10, -4 }, { 58612, 10, -4 }, { 67081, 10, -4 }, { 98829, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 98829, 10, -4 }, { 113319, 10, -4 }, { 14643, 10, -4 }, { 113319, 10, -4 }, { 14643, 10, -4 }, { 55321, 10, -4 }, { 58612, 10, -4 }, { 55321, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 41291, 10, -4 } }, y { { 65, 10, -1 }, { -35, 10, -1 }, { 65, 10, -1 }, { -65, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { 5, 10, 0 }, { -5, 10, 0 }, { 0, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -866, 10, -3 }, { 866, 10, -3 }, { 2, 10, 0 }, { -2, 10, 0 }, { -3, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { -35, 10, -1 }, { 35, 10, -1 }, { -35, 10, -1 }, { 45, 10, -1 }, { -45, 10, -1 }, { 45, 10, -1 }, { -45, 10, -1 }, { -3, 10, 0 }, { 3, 10, 0 }, { 29653, 10, -4 }, { -29653, 10, -4 }, { 5, 10, 0 }, { -5, 10, 0 }, { 50347, 10, -4 }, { -50347, 10, -4 }, { 34792, 10, -4 }, { -34792, 10, -4 }, { 45208, 10, -4 }, { -45208, 10, -4 }, { 6, 10, 0 }, { -45, 10, -1 }, { -6, 10, 0 }, { 45, 10, -1 }, { 65, 10, -1 }, { -5, 10, 0 }, { 5, 10, 0 }, { -65, 10, -1 }, { -6, 10, 0 }, { 6, 10, 0 }, { -826, 10, -4 }, { 6077, 10, -4 }, { 826, 10, -4 }, { -6077, 10, -4 }, { -1176, 10, -3 }, { -1403, 10, -3 }, { -556, 10, -3 }, { 1176, 10, -3 }, { 1403, 10, -3 }, { 556, 10, -3 }, { 181, 10, -2 }, { -181, 10, -2 }, { -35369, 10, -4 }, { -269, 10, -2 }, { -24631, 10, -4 }, { 35369, 10, -4 }, { 269, 10, -2 }, { 24631, 10, -4 }, { 23454, 10, -4 }, { -23454, 10, -4 }, { -56546, 10, -4 }, { 56546, 10, -4 }, { 31671, 10, -4 }, { -31671, 10, -4 }, { 48329, 10, -4 }, { -48329, 10, -4 }, { 388, 10, -2 }, { -631, 10, -2 }, { 712, 10, -2 }, { -469, 10, -2 }, { -712, 10, -2 }, { 469, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 26, 27, 30, 31, 32, 32, 33, 33, 34, 35, 36, 37, 40, 41, 42, 43, 44, 45, 46, 47 }, aid2 { 24, 26, 25, 27, 21, 23, 20, 22, 24, 25, 26, 30, 27, 31, 34, 35, 36, 37, 40, 43, 41, 42, 38, 39, 38, 39, 44, 45, 47, 46, 49, 48, 49, 48 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 106, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371F07FB0000700000000000000000000000000000000003C78C1 820000000000B1FE00001E02100000000E0AC19E2432C0F2C81000A80325725400828020250720 0898A13866D80820F2C1D791842108608600C8C9071C88C08E8400000000830000080000000106 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "2-(2,4-dichlorophenyl)-N-[3-[[2-(2,4-dichlorophenyl)-3-methy l-quinoline-4-carbonyl]amino]-2,2-dimethyl-propyl]-3-methyl-quinoline-4-carbox amide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "2-(2,4-dichlorophenyl)-N-[3-[[[2-(2,4-dichlorophenyl)-3-meth yl-4-quinolinyl]-oxomethyl]amino]-2,2-dimethylpropyl]-3-methyl-4-quinolinecarb oxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "2-(2,4-dichlorophenyl)-N-[3-[[2-(2,4-dichlorophenyl)-3-methy lquinoline-4-carbonyl]amino]-2,2-dimethylpropyl]-3-methylquinoline-4-carboxami de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "2-(2,4-dichlorophenyl)-N-[3-[[2-(2,4-dichlorophenyl)-3-methy l-quinolin-4-yl]carbonylamino]-2,2-dimethyl-propyl]-3-methyl-quinoline-4-carbo xamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "2-(2,4-dichlorophenyl)-N-[3-[[2-(2,4-dichlorophenyl)-3-methy l-quinoline-4-carbonyl]amino]-2,2-dimethyl-propyl]-3-methyl-cinchoninamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C39H32Cl4N4O2/c1-21-33(27-9-5-7-11-31(27)46-35(21)2 5-15-13-23(40)17-29(25)42)37(48)44-19-39(3,4)20-45-38(49)34-22(2)36(26-16-14-2 4(41)18-30(26)43)47-32-12-8-6-10-28(32)34/h5-18H,19-20H2,1-4H3,(H,44,48)(H,45, 49)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "CSGWFOAZISCIHS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 105, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 730124987, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C39H32Cl4N4O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 73050898, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CC1=C(C2=CC=CC=C2N=C1C3=C(C=C(C=C3)Cl)Cl)C(=O)NCC(C)(C)CNC(= O)C4=C(C(=NC5=CC=CC=C54)C6=C(C=C(C=C6)Cl)Cl)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CC1=C(C2=CC=CC=C2N=C1C3=C(C=C(C=C3)Cl)Cl)C(=O)NCC(C)(C)CNC(= O)C4=C(C(=NC5=CC=CC=C54)C6=C(C=C(C=C6)Cl)Cl)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 84, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 728127937, 10, -6 } } }, count { heavy-atom 49, 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 3 } }