PC-Compounds ::= { { id { id cid 60500983 }, 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 }, element { s, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 6, 7, 11, 23, 30, 30, 30, 18, 12, 13, 16, 14, 15, 17, 18, 24, 45, 48, 49, 14, 31, 32, 15, 33, 34, 35, 36, 37, 38, 18, 39, 40, 19, 20, 21, 41, 22, 42, 23, 43, 23, 44, 25, 26, 27, 46, 28, 47, 29, 30, 29, 50, 51 }, order { double, 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, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 55981, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 3866, 10, -3 }, { 65981, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 66762, 10, -4 }, { 70747, 10, -4 }, { 41215, 10, -4 }, { 452, 10, -2 }, { 70747, 10, -4 }, { 66762, 10, -4 }, { 452, 10, -2 }, { 41215, 10, -4 }, { 58101, 10, -4 }, { 62087, 10, -4 }, { 7001, 10, -3 }, { 41951, 10, -4 }, { 7001, 10, -3 }, { 41951, 10, -4 }, { 5269, 10, -3 }, { 4403, 10, -3 }, { 3, 10, 0 }, { 6135, 10, -3 }, { 50611, 10, -4 }, { 1597, 10, -3 }, { 1597, 10, -3 } }, y { { 5595, 10, -3 }, { -6905, 10, -3 }, { -5905, 10, -3 }, { -5905, 10, -3 }, { -1405, 10, -3 }, { 5595, 10, -3 }, { 5595, 10, -3 }, { -405, 10, -3 }, { 1595, 10, -3 }, { -2905, 10, -3 }, { 6595, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { 1095, 10, -3 }, { 1095, 10, -3 }, { -1405, 10, -3 }, { 2595, 10, -3 }, { -1905, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 4095, 10, -3 }, { 4095, 10, -3 }, { 4595, 10, -3 }, { -3405, 10, -3 }, { -4405, 10, -3 }, { -2905, 10, -3 }, { -4905, 10, -3 }, { -3405, 10, -3 }, { -4405, 10, -3 }, { -5905, 10, -3 }, { -4876, 10, -4 }, { 2027, 10, -4 }, { 2027, 10, -4 }, { -4876, 10, -4 }, { 9873, 10, -4 }, { 16776, 10, -4 }, { 16776, 10, -4 }, { 9873, 10, -4 }, { -19876, 10, -4 }, { -12973, 10, -4 }, { 2785, 10, -3 }, { 2785, 10, -3 }, { 4405, 10, -3 }, { 4405, 10, -3 }, { -3215, 10, -3 }, { -4715, 10, -3 }, { -2285, 10, -3 }, { 6905, 10, -3 }, { 6905, 10, -3 }, { -3095, 10, -3 }, { -4715, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 19, 20, 21, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 19, 20, 21, 22, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 682, 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 9 }, { 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 2 }, { 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 5 }, { 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 '00000371E07BB1804000000000000000000000000000000000003C60 80000000000000014000001F04104000000C08C1D81430C183C00002880225525070C200102102 00088818886488086022C091B1942008609400C8C8071080000E00040040000000000008008000 000000000000000000'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 "2-[4-(4-sulfamoylphenyl)piperazin-1-yl]-N-[3-(trifluoromet hyl)phenyl]acetamide" }, { 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 "2-[4-(4-sulfamoylphenyl)-1-piperazinyl]-N-[3-(trifluoromet hyl)phenyl]acetamide" }, { 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 "2-[4-(4-sulfamoylphenyl)piperazin-1-yl]-N-[3-(trifl uoromethyl)phenyl]acetamide" }, { 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 "2-[4-(4-sulfamoylphenyl)piperazin-1-yl]-N-[3-(trifluoromet hyl)phenyl]acetamide" }, { 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 "2-[4-(4-sulfamoylphenyl)piperazin-1-yl]-N-[3-(trifluoromet hyl)phenyl]ethanamide" }, { 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 "2-[4-(4-sulfamoylphenyl)piperazino]-N-[3-(trifluoromethyl) phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H21F3N4O3S/c20-19(21,22)14-2-1-3-15(12-14)24-1 8(27)13-25-8-10-26(11-9-25)16-4-6-17(7-5-16)30(23,28)29/h1-7,12H,8-11,13H2,(H, 24,27)(H2,23,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NJDITUIKBGUEMY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 22, 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 "442.12864620" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H21F3N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CC(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC=C(C=C3)S(=O)(= O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CC(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC=C(C=C3)S(=O)(= O)N" }, { 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 { 104, 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 "442.12864620" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }