PC-Compounds ::= { { id { id cid 60158637 }, 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, 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, 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, 3, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 35, 36, 36, 36 }, aid2 { 22, 4, 5, 7, 20, 16, 27, 16, 11, 14, 10, 24, 28, 10, 21, 12, 16, 37, 13, 38, 39, 17, 18, 40, 15, 41, 42, 19, 43, 44, 45, 46, 47, 48, 49, 50, 21, 51, 52, 22, 23, 24, 25, 26, 53, 54, 29, 55, 29, 56, 59, 60, 61, 30, 57, 58, 62, 31, 32, 34, 63, 35, 64, 34, 35, 36, 65, 66, 67, 68, 69 }, 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, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, 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 16, below 37, 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 }, { 67329, 10, -4 }, { 60009, 10, -4 }, { 40009, 10, -4 }, { 50009, 10, -4 }, { 50009, 10, -4 }, { 27688, 10, -4 }, { 40778, 10, -4 }, { 37688, 10, -4 }, { 58669, 10, -4 }, { 67329, 10, -4 }, { 7599, 10, -3 }, { 41349, 10, -4 }, { 41349, 10, -4 }, { 58669, 10, -4 }, { 8465, 10, -3 }, { 7599, 10, -3 }, { 32688, 10, -4 }, { 50009, 10, -4 }, { 32688, 10, -4 }, { 41349, 10, -4 }, { 58669, 10, -4 }, { 24598, 10, -4 }, { 41349, 10, -4 }, { 58669, 10, -4 }, { 67329, 10, -4 }, { 2181, 10, -3 }, { 50009, 10, -4 }, { 25878, 10, -4 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 3989, 10, -3 }, { 24067, 10, -4 }, { 3808, 10, -3 }, { 58669, 10, -4 }, { 63344, 10, -4 }, { 71315, 10, -4 }, { 81359, 10, -4 }, { 35243, 10, -4 }, { 39228, 10, -4 }, { 47454, 10, -4 }, { 43469, 10, -4 }, { 8155, 10, -3 }, { 90019, 10, -4 }, { 8775, 10, -3 }, { 8219, 10, -3 }, { 7599, 10, -3 }, { 6979, 10, -3 }, { 26582, 10, -4 }, { 30568, 10, -4 }, { 64038, 10, -4 }, { 18702, 10, -4 }, { 35979, 10, -4 }, { 64038, 10, -4 }, { 1667, 10, -3 }, { 17504, 10, -4 }, { 73529, 10, -4 }, { 67329, 10, -4 }, { 61129, 10, -4 }, { 50009, 10, -4 }, { 39467, 10, -4 }, { 13834, 10, -4 }, { 46056, 10, -4 }, { 20423, 10, -4 }, { 43744, 10, -4 }, { 40602, 10, -4 }, { 32416, 10, -4 } }, y { { -4501, 10, -3 }, { -3501, 10, -3 }, { -501, 10, -3 }, { -3501, 10, -3 }, { -3501, 10, -3 }, { -501, 10, -3 }, { -2501, 10, -3 }, { 20378, 10, -4 }, { 10868, 10, -4 }, { 20378, 10, -4 }, { -2001, 10, -3 }, { -2501, 10, -3 }, { -2001, 10, -3 }, { -2001, 10, -3 }, { -1001, 10, -3 }, { -1001, 10, -3 }, { -2501, 10, -3 }, { -1001, 10, -3 }, { -501, 10, -3 }, { -4501, 10, -3 }, { 499, 10, -3 }, { -5001, 10, -3 }, { -5001, 10, -3 }, { 10868, 10, -4 }, { -6001, 10, -3 }, { -6001, 10, -3 }, { 499, 10, -3 }, { 28468, 10, -4 }, { -6501, 10, -3 }, { 37604, 10, -4 }, { 38649, 10, -4 }, { 45694, 10, -4 }, { 55875, 10, -4 }, { 47785, 10, -4 }, { 5483, 10, -3 }, { 6501, 10, -3 }, { -2621, 10, -3 }, { -2976, 10, -3 }, { -2976, 10, -3 }, { -1691, 10, -3 }, { -18934, 10, -4 }, { -25836, 10, -4 }, { -11087, 10, -4 }, { -4184, 10, -4 }, { -3038, 10, -3 }, { -2811, 10, -3 }, { -19641, 10, -4 }, { -1001, 10, -3 }, { -381, 10, -3 }, { -1001, 10, -3 }, { -3934, 10, -4 }, { -10836, 10, -4 }, { -4691, 10, -3 }, { 8952, 10, -4 }, { -6311, 10, -3 }, { -6311, 10, -3 }, { 31935, 10, -4 }, { 24008, 10, -4 }, { 499, 10, -3 }, { 1119, 10, -3 }, { 499, 10, -3 }, { -7121, 10, -3 }, { 33633, 10, -4 }, { 45046, 10, -4 }, { 48433, 10, -4 }, { 59845, 10, -4 }, { 62488, 10, -4 }, { 70674, 10, -4 }, { 67532, 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, 20, 20, 21, 22, 23, 25, 26, 30, 30, 31, 32, 33, 33 }, aid2 { 10, 24, 10, 21, 7, 22, 23, 24, 25, 26, 29, 29, 31, 32, 34, 35, 34, 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 { 785, 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 13 }, { 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 '00000371F07BB8004010000000000000000000000001600000003060 0000000000000001D000001E0448400001AD28C1DE063E8992080402AA0334F74C70C204143192 0418D819B874A80A6032C09131952008648000D8CA179880000E40000000000000408000000000 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-[3-[1-(p-tolylmethyl)triazol-4-yl]propyl]amin o]-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-[(2-bromophenyl)sulfonyl-[3-[1-[(4-methylphenyl)met hyl]-4-triazolyl]propyl]amino]-4-methylpentanoic 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-[3-[1-[(4-methylphenyl)methyl]triazol- 4-yl]propyl]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 "methyl (2S)-2-[(2-bromophenyl)sulfonyl-[3-[1-[(4-methylphenyl)methyl]triazol-4-yl]pr opyl]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 "methyl (2S)-2-[(2-bromophenyl)sulfonyl-[3-[1-[(4-methylphenyl)methyl]-1,2,3-triazol- 4-yl]propyl]amino]-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-[(2-bromophenyl)sulfonyl-[3-[1-(4-methylbenzyl)tria zol-4-yl]propyl]amino]-4-methyl-valeric 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/C26H33BrN4O4S/c1-19(2)16-24(26(32)35-4)31(36(33,3 4)25-10-6-5-9-23(25)27)15-7-8-22-18-30(29-28-22)17-21-13-11-20(3)12-14-21/h5-6 ,9-14,18-19,24H,7-8,15-17H2,1-4H3/t24-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PZCMIJGRSRMNCF-DEOSSOPVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 55, 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 "576.14059" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H33BrN4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "577.5" }, { 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)CCCN(C(CC(C)C)C(=O)OC)S(=O)(=O)C 3=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)CCCN([C@@H](CC(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 "576.14059" } }, count { heavy-atom 36, 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 } } }