PC-Compounds ::= { { 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, 43, 44, 45, 46, 47, 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 { { 23155, 10, -4 }, { 43958, 10, -4 }, { 59781, 10, -4 }, { 37634, 10, -4 }, { 72727, 10, -4 }, { 79929, 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 }, { 66547, 10, -4 }, { 53457, 10, -4 }, { 49836, 10, -4 }, { 47579, 10, -4 }, { 58457, 10, -4 }, { 50366, 10, -4 }, { 76328, 10, -4 }, { 49796, 10, -4 }, { 67117, 10, -4 }, { 49796, 10, -4 }, { 79418, 10, -4 }, { 8302, 10, -3 }, { 40857, 10, -4 }, { 67117, 10, -4 }, { 892, 10, -2 }, { 92801, 10, -4 }, { 40857, 10, -4 }, { 31796, 10, -4 }, { 95891, 10, -4 }, { 31796, 10, -4 }, { 75817, 10, -4 }, { 86621, 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 }, { 40929, 10, -4 }, { 72486, 10, -4 }, { 91116, 10, -4 }, { 9695, 10, -3 }, { 40929, 10, -4 }, { 4648, 10, -3 }, { 26439, 10, -4 }, { 101956, 10, -4 }, { 81714, 10, -4 }, { 77733, 10, -4 }, { 69921, 10, -4 }, { 82013, 10, -4 }, { 90769, 10, -4 }, { 91228, 10, -4 } }, y { { -46865, 10, -4 }, { 41306, 10, -4 }, { 34261, 10, -4 }, { 581, 10, -3 }, { 8275, 10, -4 }, { -25609, 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 }, { 844, 10, -4 }, { -16098, 10, -4 }, { -26277, 10, -4 }, { -41624, 10, -4 }, { 2923, 10, -4 }, { -14019, 10, -4 }, { -4697, 10, -3 }, { -31415, 10, -4 }, { -4508, 10, -4 }, { -41832, 10, -4 }, { 17786, 10, -4 }, { -3304, 10, -3 }, { 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 }, { -20077, 10, -4 }, { -44724, 10, -4 }, { 882, 10, -3 }, { -18626, 10, -4 }, { -5317, 10, -3 }, { 4697, 10, -3 }, { -28295, 10, -4 }, { -3219, 10, -4 }, { 1587, 10, -3 }, { 23683, 10, -4 }, { 19702, 10, -4 }, { -37189, 10, -4 }, { -37648, 10, -4 }, { -28892, 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 "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 { 776, 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 A009D8A1BE7ED88E6FFAC5FBFB9474A86FD617D8E8E798E0AC0E04000008020A00000800001004 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-(2,6-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-(2,6-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-(2,6-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-(2,6-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-(2,6-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-(2,6-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)12-19(27(34)35)31-26(33)20-1 4-32(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 /h5-11,13-15,19H,12H2,1-4H3,(H,31,33)(H,34,35)/t19-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OUZUXYQXCXYGMX-IBGZPJMESA-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=CC=C2OC)OC)C3=C4C= 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=CC=C2OC)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 } } }