PC-Compound ::= { id { id cid 49837913 }, 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 }, element { o, o, 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, 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, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 14, 52, 14, 16, 24, 34, 11, 16, 45, 17, 18, 19, 15, 17, 22, 27, 10, 11, 35, 36, 12, 13, 37, 14, 38, 39, 43, 44, 40, 41, 42, 16, 19, 21, 20, 23, 46, 22, 25, 24, 26, 28, 27, 47, 30, 29, 48, 31, 49, 50, 32, 51, 32, 53, 33, 54, 33, 55, 56, 57, 58, 59, 60 }, order { single, single, double, double, single, single, single, 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, double, single, single, double, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 9, bottom 14, below 38, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 71121, 10, -4 }, { 55298, 10, -4 }, { 77445, 10, -4 }, { 33669, 10, -4 }, { 63432, 10, -4 }, { 56622, 10, -4 }, { 51622, 10, -4 }, { 56622, 10, -4 }, { 79255, 10, -4 }, { 85133, 10, -4 }, { 6931, 10, -3 }, { 95078, 10, -4 }, { 81066, 10, -4 }, { 65243, 10, -4 }, { 61622, 10, -4 }, { 675, 10, -2 }, { 48532, 10, -4 }, { 56622, 10, -4 }, { 64712, 10, -4 }, { 65282, 10, -4 }, { 39021, 10, -4 }, { 65282, 10, -4 }, { 47962, 10, -4 }, { 3159, 10, -3 }, { 74222, 10, -4 }, { 36942, 10, -4 }, { 47962, 10, -4 }, { 74222, 10, -4 }, { 83282, 10, -4 }, { 22079, 10, -4 }, { 27431, 10, -4 }, { 83282, 10, -4 }, { 2, 10, 0 }, { 26237, 10, -4 }, { 84828, 10, -4 }, { 77546, 10, -4 }, { 78967, 10, -4 }, { 63144, 10, -4 }, { 95727, 10, -4 }, { 75402, 10, -4 }, { 78544, 10, -4 }, { 8673, 10, -3 }, { 101245, 10, -4 }, { 9443, 10, -3 }, { 57266, 10, -4 }, { 70609, 10, -4 }, { 42592, 10, -4 }, { 7415, 10, -3 }, { 4155, 10, -3 }, { 42592, 10, -4 }, { 7415, 10, -3 }, { 68599, 10, -4 }, { 8864, 10, -3 }, { 17472, 10, -4 }, { 26142, 10, -4 }, { 8864, 10, -3 }, { 14103, 10, -4 }, { 22089, 10, -4 }, { 2163, 10, -3 }, { 30386, 10, -4 } }, y { { -41306, 10, -4 }, { -34261, 10, -4 }, { -581, 10, -3 }, { -2637, 10, -4 }, { -1599, 10, -3 }, { 16624, 10, -4 }, { 1235, 10, -4 }, { 46624, 10, -4 }, { -23035, 10, -4 }, { -31126, 10, -4 }, { -24081, 10, -4 }, { -3008, 10, -3 }, { -40261, 10, -4 }, { -33216, 10, -4 }, { 1235, 10, -4 }, { -6855, 10, -4 }, { 10746, 10, -4 }, { 26624, 10, -4 }, { 10746, 10, -4 }, { 31624, 10, -4 }, { 13836, 10, -4 }, { 41624, 10, -4 }, { 31624, 10, -4 }, { 7145, 10, -4 }, { 26277, 10, -4 }, { 23617, 10, -4 }, { 41624, 10, -4 }, { 4697, 10, -3 }, { 31415, 10, -4 }, { 10235, 10, -4 }, { 26708, 10, -4 }, { 41832, 10, -4 }, { 20016, 10, -4 }, { -9328, 10, -4 }, { -20317, 10, -4 }, { -17076, 10, -4 }, { -31774, 10, -4 }, { -24729, 10, -4 }, { -36246, 10, -4 }, { -37739, 10, -4 }, { -45925, 10, -4 }, { -42783, 10, -4 }, { -29432, 10, -4 }, { -23914, 10, -4 }, { -16638, 10, -4 }, { 12662, 10, -4 }, { 28524, 10, -4 }, { 20077, 10, -4 }, { 27766, 10, -4 }, { 44724, 10, -4 }, { 5317, 10, -3 }, { -4697, 10, -3 }, { 28295, 10, -4 }, { 6086, 10, -4 }, { 32772, 10, -4 }, { 44952, 10, -4 }, { 21932, 10, -4 }, { -4721, 10, -4 }, { -13477, 10, -4 }, { -13936, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 11, 15, 18, 18, 20, 20, 21, 21, 22, 23, 24, 25, 26, 28, 29, 30, 31 }, aid2 { 17, 19, 15, 17, 22, 27, 5, 19, 20, 23, 22, 25, 24, 26, 28, 27, 30, 29, 31, 32, 32, 33, 33 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 704, 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 6 }, { 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 8 }, { 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 '00000371E07BB8000000000000000000000000000001600000003C6080 000000000000B1FC00001E00100800000D2CC19F063FDEF7CC1600A80337F77C0082882D3732A0 09D8A1BE7CD88E6EFAC4F9FB9474A86ED613D8E8E798C0A00E00000000000A0000000000000014 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 "(2S)-2-[[2-(2-methoxyphenyl)-1-(4-quinolyl)imidazole-4-carbo nyl]amino]-4-methyl-pentanoic acid" }, { 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 "(2S)-2-[[[2-(2-methoxyphenyl)-1-(4-quinolinyl)-4-imidazolyl] -oxomethyl]amino]-4-methylpentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2S)-2-[[2-(2-methoxyphenyl)-1-quinolin-4-ylimidazole-4-carb onyl]amino]-4-methylpentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2S)-2-[[2-(2-methoxyphenyl)-1-quinolin-4-yl-imidazol-4-yl]c arbonylamino]-4-methyl-pentanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2S)-2-[[2-(2-methoxyphenyl)-1-(4-quinolyl)imidazole-4-carbo nyl]amino]-4-methyl-valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C26H26N4O4/c1-16(2)14-20(26(32)33)29-25(31)21-15-30 (22-12-13-27-19-10-6-4-8-17(19)22)24(28-21)18-9-5-7-11-23(18)34-3/h4-13,15-16, 20H,14H2,1-3H3,(H,29,31)(H,32,33)/t20-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "ZAOHUDBTLMWIMN-FQEVSTJZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 45, 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 { 458195405, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C26H26N4O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 45850904, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C)CC(C(=O)O)NC(=O)C1=CN(C(=N1)C2=CC=CC=C2OC)C3=CC=NC4=CC= CC=C43" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C)C[C@@H](C(=O)O)NC(=O)C1=CN(C(=N1)C2=CC=CC=C2OC)C3=CC=NC 4=CC=CC=C43" }, { 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 { 106, 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 { 458195405, 10, -6 } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }