PC-Compounds ::= { { id { id cid 60158635 }, 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 }, 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, 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, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 22, 4, 5, 7, 20, 16, 27, 16, 11, 14, 10, 24, 29, 10, 21, 12, 16, 36, 13, 37, 38, 17, 18, 39, 15, 40, 41, 19, 42, 43, 44, 45, 46, 47, 48, 49, 21, 50, 51, 22, 23, 24, 25, 26, 52, 53, 28, 54, 28, 55, 56, 57, 58, 59, 30, 60, 61, 31, 32, 33, 62, 34, 63, 35, 64, 35, 65, 66 }, 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 } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 16, below 36, 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 }, 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 }, { 50009, 10, -4 }, { 2181, 10, -3 }, { 25878, 10, -4 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 3989, 10, -3 }, { 24067, 10, -4 }, { 34013, 10, -4 }, { 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 }, { 73529, 10, -4 }, { 67329, 10, -4 }, { 61129, 10, -4 }, { 50009, 10, -4 }, { 1667, 10, -3 }, { 17504, 10, -4 }, { 39467, 10, -4 }, { 13834, 10, -4 }, { 46056, 10, -4 }, { 20423, 10, -4 }, { 36534, 10, -4 } }, y { { -40442, 10, -4 }, { -30442, 10, -4 }, { -442, 10, -4 }, { -30442, 10, -4 }, { -30442, 10, -4 }, { -442, 10, -4 }, { -20442, 10, -4 }, { 24946, 10, -4 }, { 15435, 10, -4 }, { 24946, 10, -4 }, { -15442, 10, -4 }, { -20442, 10, -4 }, { -15442, 10, -4 }, { -15442, 10, -4 }, { -5442, 10, -4 }, { -5442, 10, -4 }, { -20442, 10, -4 }, { -5442, 10, -4 }, { -442, 10, -4 }, { -40442, 10, -4 }, { 9558, 10, -4 }, { -45442, 10, -4 }, { -45442, 10, -4 }, { 15435, 10, -4 }, { -55442, 10, -4 }, { -55442, 10, -4 }, { 9558, 10, -4 }, { -60442, 10, -4 }, { 33036, 10, -4 }, { 42172, 10, -4 }, { 43217, 10, -4 }, { 50262, 10, -4 }, { 52352, 10, -4 }, { 59397, 10, -4 }, { 60442, 10, -4 }, { -21642, 10, -4 }, { -25192, 10, -4 }, { -25192, 10, -4 }, { -12342, 10, -4 }, { -14366, 10, -4 }, { -21269, 10, -4 }, { -6519, 10, -4 }, { 384, 10, -4 }, { -25812, 10, -4 }, { -23542, 10, -4 }, { -15073, 10, -4 }, { -5442, 10, -4 }, { 758, 10, -4 }, { -5442, 10, -4 }, { 634, 10, -4 }, { -6269, 10, -4 }, { -42342, 10, -4 }, { 1352, 10, -3 }, { -58543, 10, -4 }, { -58543, 10, -4 }, { 9558, 10, -4 }, { 15758, 10, -4 }, { 9558, 10, -4 }, { -66642, 10, -4 }, { 36503, 10, -4 }, { 28576, 10, -4 }, { 38201, 10, -4 }, { 49614, 10, -4 }, { 53, 10, -1 }, { 64413, 10, -4 }, { 66106, 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, 34 }, aid2 { 10, 24, 10, 21, 7, 22, 23, 24, 25, 26, 28, 28, 31, 32, 33, 34, 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 { 757, 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 '00000371E07BB8004010000000000000000000000001600000003060 0000000000000001D000001E0448400001AD28C1DE063E8992080402AA0334F74C70C204143192 0418D819B874A80A6032C09131952008648000D8CA179880000E00000000000000400000000000 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-[3-(1-benzyltriazol-4-yl)propyl-(2-bromophenyl)sulfonyl-amino]-4-methy l-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-(phenylmethyl)-4-tri azolyl]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-[3-(1-benzyltriazol-4-yl)propyl-(2-bromophenyl)sulfonylamino]-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-[3-(1-benzyltriazol-4-yl)propyl-(2-bromophenyl)sulfonylamino]-4-methyl pentanoate" }, { 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-(phenylmethyl)-1,2,3-triazol-4-yl]propy l]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-[3-(1-benzyltriazol-4-yl)propyl-(2-bromophenyl)sulf onyl-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/C25H31BrN4O4S/c1-19(2)16-23(25(31)34-3)30(35(32,3 3)24-14-8-7-13-22(24)26)15-9-12-21-18-29(28-27-21)17-20-10-5-4-6-11-20/h4-8,10 -11,13-14,18-19,23H,9,12,15-17H2,1-3H3/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 "CBGGRUSGHIFCKA-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 { 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 "562.12494" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H31BrN4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "563.5" }, { 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)CC(C(=O)OC)N(CCCC1=CN(N=N1)CC2=CC=CC=C2)S(=O)(=O)C3=C C=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 "CC(C)C[C@@H](C(=O)OC)N(CCCC1=CN(N=N1)CC2=CC=CC=C2)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 "562.12494" } }, 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 } } }