PC-Compounds ::= { { id { id cid 50919373 }, 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, 17, 17, 18, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 34, 34, 36, 36, 36, 37, 37, 37 }, aid2 { 35, 16, 54, 16, 19, 26, 36, 33, 37, 13, 19, 48, 18, 20, 21, 17, 18, 24, 29, 12, 13, 38, 39, 14, 15, 40, 16, 41, 42, 43, 44, 45, 46, 47, 19, 21, 22, 23, 25, 49, 26, 27, 24, 28, 31, 29, 50, 30, 32, 51, 34, 52, 53, 33, 55, 35, 56, 33, 57, 35, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 7, top 11, bottom 16, 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 { { 23155, 10, -4 }, { 43958, 10, -4 }, { 59781, 10, -4 }, { 37634, 10, -4 }, { 8141, 10, -3 }, { 104589, 10, -4 }, { 51646, 10, -4 }, { 58457, 10, -4 }, { 63457, 10, -4 }, { 58457, 10, -4 }, { 35823, 10, -4 }, { 29945, 10, -4 }, { 45768, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 49836, 10, -4 }, { 53457, 10, -4 }, { 66547, 10, -4 }, { 47579, 10, -4 }, { 58457, 10, -4 }, { 50366, 10, -4 }, { 76057, 10, -4 }, { 49796, 10, -4 }, { 49796, 10, -4 }, { 67117, 10, -4 }, { 83489, 10, -4 }, { 78136, 10, -4 }, { 40857, 10, -4 }, { 67117, 10, -4 }, { 92999, 10, -4 }, { 40857, 10, -4 }, { 87647, 10, -4 }, { 95078, 10, -4 }, { 31796, 10, -4 }, { 31796, 10, -4 }, { 88841, 10, -4 }, { 106668, 10, -4 }, { 3025, 10, -3 }, { 37532, 10, -4 }, { 36111, 10, -4 }, { 51934, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 39677, 10, -4 }, { 36534, 10, -4 }, { 28349, 10, -4 }, { 57812, 10, -4 }, { 4447, 10, -3 }, { 72486, 10, -4 }, { 73529, 10, -4 }, { 40929, 10, -4 }, { 72486, 10, -4 }, { 4648, 10, -3 }, { 97607, 10, -4 }, { 40929, 10, -4 }, { 88936, 10, -4 }, { 26439, 10, -4 }, { 9299, 10, -3 }, { 93449, 10, -4 }, { 84692, 10, -4 }, { 100604, 10, -4 }, { 107957, 10, -4 }, { 112733, 10, -4 } }, y { { -46865, 10, -4 }, { 41306, 10, -4 }, { 34261, 10, -4 }, { 581, 10, -3 }, { 2637, 10, -4 }, { -23106, 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 }, { -10746, 10, -4 }, { 6855, 10, -4 }, { -26624, 10, -4 }, { -10746, 10, -4 }, { -13836, 10, -4 }, { -31624, 10, -4 }, { -41624, 10, -4 }, { -31624, 10, -4 }, { -7145, 10, -4 }, { -23617, 10, -4 }, { -26277, 10, -4 }, { -41624, 10, -4 }, { -10235, 10, -4 }, { -4697, 10, -3 }, { -26708, 10, -4 }, { -20016, 10, -4 }, { -31415, 10, -4 }, { -41832, 10, -4 }, { 9328, 10, -4 }, { -32888, 10, -4 }, { 20317, 10, -4 }, { 17076, 10, -4 }, { 31774, 10, -4 }, { 24729, 10, -4 }, { 36246, 10, -4 }, { 29432, 10, -4 }, { 23914, 10, -4 }, { 37739, 10, -4 }, { 45925, 10, -4 }, { 42783, 10, -4 }, { 16638, 10, -4 }, { -12662, 10, -4 }, { -28524, 10, -4 }, { -27766, 10, -4 }, { -20077, 10, -4 }, { -44724, 10, -4 }, { 4697, 10, -3 }, { -6086, 10, -4 }, { -5317, 10, -3 }, { -32772, 10, -4 }, { -28295, 10, -4 }, { 4721, 10, -4 }, { 13477, 10, -4 }, { 13936, 10, -4 }, { -34177, 10, -4 }, { -38952, 10, -4 }, { -31599, 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, 34 }, aid2 { 18, 21, 17, 18, 24, 29, 7, 21, 23, 25, 26, 27, 24, 28, 31, 29, 30, 32, 34, 33, 35, 33, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 788, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BB8000400000000000000000000000001600000003C60 80000000000000B1FC00001E02100800000D2EC19F263FDEF7CC1600A80337F77C0082882D3737 A009D8A1BE7ED88E6FFAC5FBFB9474A86FD617D8E8E798F0AE0E24000008020A00004800001004 140000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[[1-(7-chloro-4-quinolyl)-2-(2,4-dimethoxyphenyl)im idazole-4-carbonyl]amino]-4-methyl-pentanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[[[1-(7-chloro-4-quinolinyl)-2-(2,4-dimethoxyphenyl )-4-imidazolyl]-oxomethyl]amino]-4-methylpentanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[[1-(7-chloroquinolin-4-yl)-2-(2,4-dimethoxy phenyl)imidazole-4-carbonyl]amino]-4-methylpentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[[1-(7-chloroquinolin-4-yl)-2-(2,4-dimethoxyphenyl) imidazole-4-carbonyl]amino]-4-methylpentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[[1-(7-chloranylquinolin-4-yl)-2-(2,4-dimethoxyphen yl)imidazol-4-yl]carbonylamino]-4-methyl-pentanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[[1-(7-chloro-4-quinolyl)-2-(2,4-dimethoxyphenyl)im idazole-4-carbonyl]amino]-4-methyl-valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H27ClN4O5/c1-15(2)11-21(27(34)35)31-26(33)22-1 4-32(23-9-10-29-20-12-16(28)5-7-18(20)23)25(30-22)19-8-6-17(36-3)13-24(19)37-4 /h5-10,12-15,21H,11H2,1-4H3,(H,31,33)(H,34,35)/t21-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MSSVRMZTTHGMIT-NRFANRHFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 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 "522.1669977" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H27ClN4O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "523.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC(C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=C(C=C2)OC)OC)C3=C4 C=CC(=CC4=NC=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C[C@@H](C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=C(C=C2)OC)OC) C3=C4C=CC(=CC4=NC=C3)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 116, 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 "522.1669977" } }, 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 -1 } } }