PC-Compound ::= { id { id cid 49837912 }, 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 }, element { cl, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 36, 36, 36, 37, 37, 37 }, aid2 { 35, 18, 56, 18, 19, 26, 36, 27, 37, 13, 19, 48, 16, 20, 21, 16, 17, 25, 29, 12, 13, 38, 39, 14, 15, 40, 18, 41, 42, 46, 47, 43, 44, 45, 22, 19, 21, 23, 24, 49, 26, 27, 25, 28, 29, 50, 32, 30, 31, 33, 51, 52, 34, 53, 34, 54, 35, 55, 35, 57, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, double, double, single, 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, single, single, double, double, single, single, double, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 7, top 11, bottom 18, below 41, 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, 61, 62, 63, 64 }, conformers { { x { { 92736, 10, -4 }, { 71933, 10, -4 }, { 5611, 10, -3 }, { 78258, 10, -4 }, { 35962, 10, -4 }, { 43164, 10, -4 }, { 64245, 10, -4 }, { 57435, 10, -4 }, { 52435, 10, -4 }, { 57435, 10, -4 }, { 80068, 10, -4 }, { 85946, 10, -4 }, { 70123, 10, -4 }, { 95891, 10, -4 }, { 81879, 10, -4 }, { 49344, 10, -4 }, { 62435, 10, -4 }, { 66056, 10, -4 }, { 68312, 10, -4 }, { 57435, 10, -4 }, { 65525, 10, -4 }, { 39563, 10, -4 }, { 66095, 10, -4 }, { 48774, 10, -4 }, { 66095, 10, -4 }, { 32872, 10, -4 }, { 36472, 10, -4 }, { 75034, 10, -4 }, { 48774, 10, -4 }, { 2309, 10, -3 }, { 26691, 10, -4 }, { 75034, 10, -4 }, { 84095, 10, -4 }, { 2, 10, 0 }, { 84095, 10, -4 }, { 2927, 10, -3 }, { 40074, 10, -4 }, { 85641, 10, -4 }, { 78359, 10, -4 }, { 7978, 10, -3 }, { 63957, 10, -4 }, { 96539, 10, -4 }, { 76215, 10, -4 }, { 79357, 10, -4 }, { 87543, 10, -4 }, { 102057, 10, -4 }, { 95243, 10, -4 }, { 58079, 10, -4 }, { 71421, 10, -4 }, { 43405, 10, -4 }, { 74963, 10, -4 }, { 43405, 10, -4 }, { 18942, 10, -4 }, { 24775, 10, -4 }, { 74963, 10, -4 }, { 69412, 10, -4 }, { 89452, 10, -4 }, { 13936, 10, -4 }, { 33878, 10, -4 }, { 25122, 10, -4 }, { 24663, 10, -4 }, { 34177, 10, -4 }, { 38158, 10, -4 }, { 4597, 10, -3 } }, y { { 46865, 10, -4 }, { -41306, 10, -4 }, { -34261, 10, -4 }, { -581, 10, -3 }, { 25609, 10, -4 }, { -8275, 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 }, { 10746, 10, -4 }, { 1235, 10, -4 }, { -33216, 10, -4 }, { -6855, 10, -4 }, { 26624, 10, -4 }, { 10746, 10, -4 }, { 8667, 10, -4 }, { 31624, 10, -4 }, { 31624, 10, -4 }, { 41624, 10, -4 }, { 16098, 10, -4 }, { -843, 10, -4 }, { 26277, 10, -4 }, { 41624, 10, -4 }, { 14019, 10, -4 }, { -2922, 10, -4 }, { 4697, 10, -3 }, { 31415, 10, -4 }, { 4508, 10, -4 }, { 41832, 10, -4 }, { 3304, 10, -3 }, { -17786, 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 }, { 44724, 10, -4 }, { 18626, 10, -4 }, { -8819, 10, -4 }, { 5317, 10, -3 }, { -4697, 10, -3 }, { 28295, 10, -4 }, { 3219, 10, -4 }, { 37189, 10, -4 }, { 37648, 10, -4 }, { 28892, 10, -4 }, { -1587, 10, -3 }, { -23683, 10, -4 }, { -19702, 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 { 8, 8, 9, 9, 10, 10, 13, 17, 20, 20, 22, 22, 23, 23, 24, 25, 26, 27, 28, 30, 31, 32, 33 }, aid2 { 16, 21, 16, 17, 25, 29, 7, 21, 23, 24, 26, 27, 25, 28, 29, 32, 30, 31, 33, 34, 34, 35, 35 } } } } } }, 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 { 776, 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 7 }, { 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 9 }, { 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 '00000371E07BB8000400000000000000000000000001600000003C6080 000000000000B1FC00001E02100800000D2EC19F263FDEF7CC1600A80337F77C0082882D3737A0 09D8A1BE7ED88E6FFAC5FBFB9474A86FD617D8E8E798E0AC0E04000008020A0000080000100414 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-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imid azole-4-carbonyl]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-[[[1-(7-chloro-4-quinolinyl)-2-(2,6-dimethoxyphenyl)- 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-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)im idazole-4-carbonyl]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-[[1-(7-chloranylquinolin-4-yl)-2-(2,6-dimethoxyphenyl )imidazol-4-yl]carbonylamino]-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-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imid azole-4-carbonyl]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/C27H27ClN4O5/c1-15(2)12-19(27(34)35)31-26(33)20-14- 32(21-10-11-29-18-13-16(28)8-9-17(18)21)25(30-20)24-22(36-3)6-5-7-23(24)37-4/h 5-11,13-15,19H,12H2,1-4H3,(H,31,33)(H,34,35)/t19-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "OUZUXYQXCXYGMX-IBGZPJMESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 51, 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 { 522166998, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C27H27ClN4O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 52298008, 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=C(C=CC=C2OC)OC)C3=C4C=CC (=CC4=NC=C3)Cl" }, { 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=C(C=CC=C2OC)OC)C3=C 4C=CC(=CC4=NC=C3)Cl" }, { 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 { 116, 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 { 522166998, 10, -6 } } }, count { heavy-atom 37, 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 } }