PC-Compounds ::= { { id { id cid 72946463 }, 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 }, 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, 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, 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, 16, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 40, 40, 40, 41, 41, 41 }, aid2 { 39, 14, 15, 15, 18, 30, 40, 31, 41, 13, 18, 52, 23, 24, 25, 19, 23, 29, 33, 12, 13, 42, 43, 16, 17, 45, 15, 44, 20, 21, 22, 46, 47, 48, 49, 50, 51, 19, 24, 53, 54, 55, 56, 57, 58, 59, 60, 61, 26, 62, 27, 28, 30, 31, 29, 32, 33, 63, 36, 34, 35, 37, 64, 65, 38, 66, 38, 67, 39, 68, 39, 69, 70, 71, 72, 73, 74, 75, 76 }, 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 15, below 44, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 23155, 10, -4 }, { 43958, 10, -4 }, { 59781, 10, -4 }, { 37634, 10, -4 }, { 79929, 10, -4 }, { 72727, 10, -4 }, { 51646, 10, -4 }, { 58457, 10, -4 }, { 63457, 10, -4 }, { 58457, 10, -4 }, { 35823, 10, -4 }, { 29945, 10, -4 }, { 45768, 10, -4 }, { 48025, 10, -4 }, { 49836, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 47579, 10, -4 }, { 53457, 10, -4 }, { 52092, 10, -4 }, { 3889, 10, -3 }, { 57161, 10, -4 }, { 66547, 10, -4 }, { 50366, 10, -4 }, { 58457, 10, -4 }, { 76328, 10, -4 }, { 49796, 10, -4 }, { 67117, 10, -4 }, { 49796, 10, -4 }, { 8302, 10, -3 }, { 79418, 10, -4 }, { 40857, 10, -4 }, { 67117, 10, -4 }, { 92801, 10, -4 }, { 892, 10, -2 }, { 40857, 10, -4 }, { 31796, 10, -4 }, { 95891, 10, -4 }, { 31796, 10, -4 }, { 86621, 10, -4 }, { 75817, 10, -4 }, { 3025, 10, -3 }, { 37532, 10, -4 }, { 51934, 10, -4 }, { 36111, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 39677, 10, -4 }, { 36534, 10, -4 }, { 28349, 10, -4 }, { 57812, 10, -4 }, { 57756, 10, -4 }, { 54614, 10, -4 }, { 46429, 10, -4 }, { 41412, 10, -4 }, { 33226, 10, -4 }, { 36368, 10, -4 }, { 54639, 10, -4 }, { 62825, 10, -4 }, { 59682, 10, -4 }, { 4447, 10, -3 }, { 72486, 10, -4 }, { 40929, 10, -4 }, { 72486, 10, -4 }, { 9695, 10, -3 }, { 91116, 10, -4 }, { 40929, 10, -4 }, { 26439, 10, -4 }, { 101956, 10, -4 }, { 82013, 10, -4 }, { 90769, 10, -4 }, { 91228, 10, -4 }, { 81714, 10, -4 }, { 77733, 10, -4 }, { 69921, 10, -4 } }, y { { -53169, 10, -4 }, { 35003, 10, -4 }, { 27958, 10, -4 }, { -494, 10, -4 }, { -31912, 10, -4 }, { 1972, 10, -4 }, { 9687, 10, -4 }, { -22927, 10, -4 }, { -7539, 10, -4 }, { -52927, 10, -4 }, { 16732, 10, -4 }, { 24822, 10, -4 }, { 17777, 10, -4 }, { 44138, 10, -4 }, { 26913, 10, -4 }, { 23777, 10, -4 }, { 33958, 10, -4 }, { 552, 10, -4 }, { -7539, 10, -4 }, { 53274, 10, -4 }, { 48206, 10, -4 }, { 40071, 10, -4 }, { -17049, 10, -4 }, { -17049, 10, -4 }, { -32927, 10, -4 }, { -1497, 10, -3 }, { -37927, 10, -4 }, { -37927, 10, -4 }, { -47927, 10, -4 }, { -22402, 10, -4 }, { -546, 10, -3 }, { -3258, 10, -3 }, { -47927, 10, -4 }, { -20322, 10, -4 }, { -338, 10, -3 }, { -53274, 10, -4 }, { -37719, 10, -4 }, { -10812, 10, -4 }, { -48135, 10, -4 }, { -39344, 10, -4 }, { 11482, 10, -4 }, { 14014, 10, -4 }, { 10772, 10, -4 }, { 18425, 10, -4 }, { 2547, 10, -3 }, { 29943, 10, -4 }, { 23129, 10, -4 }, { 17611, 10, -4 }, { 31436, 10, -4 }, { 39622, 10, -4 }, { 36479, 10, -4 }, { 10335, 10, -4 }, { 50752, 10, -4 }, { 58938, 10, -4 }, { 55795, 10, -4 }, { 5387, 10, -3 }, { 50727, 10, -4 }, { 42542, 10, -4 }, { 34407, 10, -4 }, { 37549, 10, -4 }, { 45735, 10, -4 }, { -18965, 10, -4 }, { -34827, 10, -4 }, { -26381, 10, -4 }, { -51027, 10, -4 }, { -2493, 10, -3 }, { 2516, 10, -4 }, { -59473, 10, -4 }, { -34598, 10, -4 }, { -9523, 10, -4 }, { -43492, 10, -4 }, { -43951, 10, -4 }, { -35195, 10, -4 }, { 9567, 10, -4 }, { 17379, 10, -4 }, { 13398, 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, 19, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 32, 34, 35, 36, 37 }, aid2 { 23, 24, 19, 23, 29, 33, 7, 24, 27, 28, 30, 31, 29, 32, 33, 36, 34, 35, 37, 38, 38, 39, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 873, 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 1 }, { 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 11 }, { 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 '00000371F07BB8000400000000000000000000000001600000003C60 80000000000000B1FC00001E02100000000D6EC19F263FDEF7CC1400A80337F77C0082882D3737 A009D8A1BE7ED88E6FFAC5FBFB9734A86FD617D8E8E798E0AC0E04000008020A00000800001004 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 "tert-butyl (2S)-2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl] amino]-4-methyl-pentanoate" }, { 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 tert-butyl ester" }, { 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 "tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazole-4- carbonyl]amino]-4-methylpentanoate" }, { 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 "tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbony l]amino]-4-methylpentanoate" }, { 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 "tert-butyl (2S)-2-[[1-(7-chloranylquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazol-4-yl]ca rbonylamino]-4-methyl-pentanoate" }, { 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 tert-butyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C31H35ClN4O5/c1-18(2)15-22(30(38)41-31(3,4)5)35-2 9(37)23-17-36(24-13-14-33-21-16-19(32)11-12-20(21)24)28(34-23)27-25(39-6)9-8-1 0-26(27)40-7/h8-14,16-18,22H,15H2,1-7H3,(H,35,37)/t22-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QHCXBYPCBMKLGQ-QFIPXVFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 64, 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 "578.2295979" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H35ClN4O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "579.1" }, { 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)OC(C)(C)C)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)OC(C)(C)C)NC(=O)C1=CN(C(=N1)C2=C(C=CC=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 { 105, 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 "578.2295979" } }, count { heavy-atom 41, 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 } } }