PC-Compounds ::= { { id { id cid 60158639 }, 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 }, element { br, s, f, 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, 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, 2, 2, 3, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34 }, aid2 { 30, 4, 5, 9, 29, 35, 28, 34, 28, 10, 18, 23, 19, 21, 11, 25, 13, 14, 18, 36, 15, 37, 38, 16, 39, 40, 17, 41, 42, 17, 43, 44, 45, 46, 47, 48, 20, 28, 49, 26, 27, 50, 22, 51, 52, 24, 53, 54, 25, 55, 25, 56, 57, 58, 59, 60, 61, 62, 63, 30, 31, 32, 33, 64, 35, 65, 35, 66, 67, 68, 69 }, order { single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 9, top 20, bottom 28, below 49, 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 }, conformers { { x { { 32688, 10, -4 }, { 50009, 10, -4 }, { 50009, 10, -4 }, { 60009, 10, -4 }, { 40009, 10, -4 }, { 67329, 10, -4 }, { 50009, 10, -4 }, { 27688, 10, -4 }, { 50009, 10, -4 }, { 37688, 10, -4 }, { 40778, 10, -4 }, { 25878, 10, -4 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 3989, 10, -3 }, { 24067, 10, -4 }, { 34013, 10, -4 }, { 2181, 10, -3 }, { 58669, 10, -4 }, { 67329, 10, -4 }, { 41349, 10, -4 }, { 41349, 10, -4 }, { 24598, 10, -4 }, { 32688, 10, -4 }, { 32688, 10, -4 }, { 7599, 10, -3 }, { 67329, 10, -4 }, { 58669, 10, -4 }, { 50009, 10, -4 }, { 41349, 10, -4 }, { 58669, 10, -4 }, { 41349, 10, -4 }, { 58669, 10, -4 }, { 67329, 10, -4 }, { 50009, 10, -4 }, { 19712, 10, -4 }, { 35391, 10, -4 }, { 41839, 10, -4 }, { 1486, 10, -3 }, { 15693, 10, -4 }, { 4503, 10, -3 }, { 44197, 10, -4 }, { 245, 10, -2 }, { 18052, 10, -4 }, { 39585, 10, -4 }, { 32304, 10, -4 }, { 1667, 10, -3 }, { 17504, 10, -4 }, { 58669, 10, -4 }, { 67329, 10, -4 }, { 35243, 10, -4 }, { 39228, 10, -4 }, { 47454, 10, -4 }, { 43469, 10, -4 }, { 18702, 10, -4 }, { 26582, 10, -4 }, { 30568, 10, -4 }, { 7909, 10, -3 }, { 81359, 10, -4 }, { 7289, 10, -3 }, { 61129, 10, -4 }, { 67329, 10, -4 }, { 73529, 10, -4 }, { 64038, 10, -4 }, { 35979, 10, -4 }, { 64038, 10, -4 }, { 73529, 10, -4 }, { 67329, 10, -4 }, { 61129, 10, -4 } }, y { { -35442, 10, -4 }, { -25442, 10, -4 }, { -65442, 10, -4 }, { -25442, 10, -4 }, { -25442, 10, -4 }, { 4558, 10, -4 }, { 4558, 10, -4 }, { 29946, 10, -4 }, { -15442, 10, -4 }, { 29946, 10, -4 }, { 20435, 10, -4 }, { 47172, 10, -4 }, { 48217, 10, -4 }, { 55262, 10, -4 }, { 57352, 10, -4 }, { 64397, 10, -4 }, { 65442, 10, -4 }, { 38036, 10, -4 }, { -10442, 10, -4 }, { -15442, 10, -4 }, { -10442, 10, -4 }, { -442, 10, -4 }, { 20435, 10, -4 }, { 4558, 10, -4 }, { 14558, 10, -4 }, { -10442, 10, -4 }, { -25442, 10, -4 }, { -442, 10, -4 }, { -35442, 10, -4 }, { -40442, 10, -4 }, { -40442, 10, -4 }, { -50442, 10, -4 }, { -50442, 10, -4 }, { 14558, 10, -4 }, { -55442, 10, -4 }, { 46524, 10, -4 }, { 42032, 10, -4 }, { 46717, 10, -4 }, { 58729, 10, -4 }, { 50802, 10, -4 }, { 53885, 10, -4 }, { 61812, 10, -4 }, { 70582, 10, -4 }, { 65897, 10, -4 }, { 6816, 10, -3 }, { 71402, 10, -4 }, { 41503, 10, -4 }, { 33576, 10, -4 }, { -16642, 10, -4 }, { -9242, 10, -4 }, { -9366, 10, -4 }, { -16269, 10, -4 }, { -1519, 10, -4 }, { 5384, 10, -4 }, { 1852, 10, -3 }, { 5634, 10, -4 }, { -1269, 10, -4 }, { -15812, 10, -4 }, { -7342, 10, -4 }, { -5073, 10, -4 }, { -25442, 10, -4 }, { -31642, 10, -4 }, { -25442, 10, -4 }, { -37342, 10, -4 }, { -53543, 10, -4 }, { -53543, 10, -4 }, { 14558, 10, -4 }, { 20758, 10, -4 }, { 14558, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 11, 19, 23, 29, 29, 30, 31, 32, 33 }, aid2 { 10, 23, 11, 25, 9, 25, 30, 31, 32, 33, 35, 35 } } } } } }, 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 { 778, 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 8 }, { 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 0 }, { 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 12 }, { 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 '00000371F07BB9004010000000000000000000000001600000003060 0000000000000001C000001F0448400001AD28C1D60E3E8992080402AA0134F74C704204143192 0418D819B870A80A6032C09130952000248000D8CA171080000E00000000000000400000000000 000080000000000000'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 "methyl (2S)-2-[(2-bromo-4-fluoro-phenyl)sulfonyl-[3-[1-(cyclohexylmethyl)triazol-4-y l]propyl]amino]-3-methyl-butanoate" }, { 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-[(2-bromo-4-fluorophenyl)sulfonyl-[3-[1-(cyclohexyl methyl)-4-triazolyl]propyl]amino]-3-methylbutanoic acid methyl 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 "methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonyl-[3-[1-(cyclohexylmethyl)triaz ol-4-yl]propyl]amino]-3-methylbutanoate" }, { 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 "methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonyl-[3-[1-(cyclohexylmethyl)triazol-4-yl ]propyl]amino]-3-methylbutanoate" }, { 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 "methyl (2S)-2-[(2-bromanyl-4-fluoranyl-phenyl)sulfonyl-[3-[1-(cyclohexylmethyl)-1,2, 3-triazol-4-yl]propyl]amino]-3-methyl-butanoate" }, { 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-[(2-bromo-4-fluoro-phenyl)sulfonyl-[3-[1-(cyclohexy lmethyl)triazol-4-yl]propyl]amino]-3-methyl-butyric acid methyl 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/C24H34BrFN4O4S/c1-17(2)23(24(31)34-3)30(35(32,33) 22-12-11-19(26)14-21(22)25)13-7-10-20-16-29(28-27-20)15-18-8-5-4-6-9-18/h11-12 ,14,16-18,23H,4-10,13,15H2,1-3H3/t23-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WHDWKFFPJFZUAT-QHCPKHFHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 56, 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 "572.14682" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H34BrFN4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "573.5" }, { 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)C(C(=O)OC)N(CCCC1=CN(N=N1)CC2CCCCC2)S(=O)(=O)C3=C(C=C (C=C3)F)Br" }, { 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@@H](C(=O)OC)N(CCCC1=CN(N=N1)CC2CCCCC2)S(=O)(=O)C3= C(C=C(C=C3)F)Br" }, { 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 { 103, 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 "572.14682" } }, count { heavy-atom 35, 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 } } }