PC-Compounds ::= { { id { id cid 60158624 }, 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 }, element { br, s, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 20, 4, 5, 7, 18, 17, 26, 17, 11, 13, 10, 22, 23, 10, 19, 12, 17, 35, 15, 16, 36, 14, 37, 38, 19, 39, 40, 41, 42, 43, 44, 45, 46, 20, 21, 22, 24, 25, 47, 48, 28, 49, 50, 27, 51, 27, 52, 53, 54, 55, 56, 29, 30, 32, 57, 33, 58, 32, 33, 34, 59, 60, 61, 62, 63 }, order { single, double, double, 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, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 17, below 35, 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 }, conformers { { x { { 69283, 10, -4 }, { 86604, 10, -4 }, { 103924, 10, -4 }, { 96604, 10, -4 }, { 76604, 10, -4 }, { 86604, 10, -4 }, { 86604, 10, -4 }, { 53457, 10, -4 }, { 68238, 10, -4 }, { 58457, 10, -4 }, { 95264, 10, -4 }, { 103924, 10, -4 }, { 77944, 10, -4 }, { 77944, 10, -4 }, { 112585, 10, -4 }, { 103924, 10, -4 }, { 95264, 10, -4 }, { 86604, 10, -4 }, { 69283, 10, -4 }, { 77944, 10, -4 }, { 95264, 10, -4 }, { 60148, 10, -4 }, { 43511, 10, -4 }, { 77944, 10, -4 }, { 95264, 10, -4 }, { 103924, 10, -4 }, { 86604, 10, -4 }, { 37634, 10, -4 }, { 41701, 10, -4 }, { 27688, 10, -4 }, { 25878, 10, -4 }, { 35823, 10, -4 }, { 2181, 10, -3 }, { 2, 10, 0 }, { 89895, 10, -4 }, { 109294, 10, -4 }, { 71838, 10, -4 }, { 75823, 10, -4 }, { 8405, 10, -3 }, { 80064, 10, -4 }, { 115685, 10, -4 }, { 117954, 10, -4 }, { 109485, 10, -4 }, { 97724, 10, -4 }, { 103924, 10, -4 }, { 110124, 10, -4 }, { 100634, 10, -4 }, { 58859, 10, -4 }, { 37939, 10, -4 }, { 4522, 10, -3 }, { 72574, 10, -4 }, { 100634, 10, -4 }, { 110124, 10, -4 }, { 103924, 10, -4 }, { 97724, 10, -4 }, { 86604, 10, -4 }, { 47867, 10, -4 }, { 25167, 10, -4 }, { 38345, 10, -4 }, { 15644, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 } }, y { { -2734, 10, -3 }, { -1734, 10, -3 }, { 1266, 10, -3 }, { -1734, 10, -3 }, { -1734, 10, -3 }, { 1266, 10, -3 }, { -734, 10, -3 }, { 16024, 10, -4 }, { 22606, 10, -4 }, { 24685, 10, -4 }, { -234, 10, -3 }, { -734, 10, -3 }, { -234, 10, -3 }, { 766, 10, -3 }, { -234, 10, -3 }, { -1734, 10, -3 }, { 766, 10, -3 }, { -2734, 10, -3 }, { 1266, 10, -3 }, { -3234, 10, -3 }, { -3234, 10, -3 }, { 8593, 10, -4 }, { 14979, 10, -4 }, { -4234, 10, -3 }, { -4234, 10, -3 }, { 2266, 10, -3 }, { -4734, 10, -3 }, { 23069, 10, -4 }, { 32205, 10, -4 }, { 22024, 10, -4 }, { 3925, 10, -3 }, { 40295, 10, -4 }, { 30114, 10, -4 }, { 4734, 10, -3 }, { 76, 10, -3 }, { -1044, 10, -3 }, { -1263, 10, -4 }, { -8166, 10, -4 }, { 6584, 10, -4 }, { 13486, 10, -4 }, { -7709, 10, -4 }, { 76, 10, -3 }, { 303, 10, -3 }, { -1734, 10, -3 }, { -2354, 10, -3 }, { -1734, 10, -3 }, { -2924, 10, -3 }, { 2528, 10, -4 }, { 12261, 10, -4 }, { 9019, 10, -4 }, { -4544, 10, -3 }, { -4544, 10, -3 }, { 2266, 10, -3 }, { 2886, 10, -3 }, { 2266, 10, -3 }, { -5354, 10, -3 }, { 32853, 10, -4 }, { 1636, 10, -3 }, { 45959, 10, -4 }, { 29466, 10, -4 }, { 50984, 10, -4 }, { 52356, 10, -4 }, { 43696, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 11, 18, 18, 19, 20, 21, 24, 25, 28, 28, 29, 30, 31, 31 }, aid2 { 10, 22, 10, 19, 7, 20, 21, 22, 24, 25, 27, 27, 29, 30, 32, 33, 32, 33 } } } } } }, 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 { 755, 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 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 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 '00000371E07BB8004010000000000000000000000001600000003060 0000000000000001D000001E0448400001AD28C1DE063E8992080402AA0334F74C70C204143192 0418D819B874A80A6032C0D131952008648000D8CA171080000E40000000000000408000000000 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-bromophenyl)sulfonyl-[2-[1-(p-tolylmethyl)triazol-4-yl]ethyl]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-bromophenyl)sulfonyl-[2-[1-[(4-methylphenyl)met hyl]-4-triazolyl]ethyl]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-bromophenyl)sulfonyl-[2-[1-[(4-methylphenyl)methyl]triazol- 4-yl]ethyl]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-bromophenyl)sulfonyl-[2-[1-[(4-methylphenyl)methyl]triazol-4-yl]et hyl]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-bromophenyl)sulfonyl-[2-[1-[(4-methylphenyl)methyl]-1,2,3-triazol- 4-yl]ethyl]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-bromophenyl)sulfonyl-[2-[1-(4-methylbenzyl)tria zol-4-yl]ethyl]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/C24H29BrN4O4S/c1-17(2)23(24(30)33-4)29(34(31,32)2 2-8-6-5-7-21(22)25)14-13-20-16-28(27-26-20)15-19-11-9-18(3)10-12-19/h5-12,16-1 7,23H,13-15H2,1-4H3/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 "PCJCUSDOJHJHSX-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 { 48, 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 "548.10929" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H29BrN4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "549.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)CN2C=C(N=N2)CCN(C(C(C)C)C(=O)OC)S(=O)(=O)C3= CC=CC=C3Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)CN2C=C(N=N2)CCN([C@@H](C(C)C)C(=O)OC)S(=O)(= O)C3=CC=CC=C3Br" }, { 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 "548.10929" } }, count { heavy-atom 34, 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 } } }