PC-Compounds ::= { { id { id cid 60469497 }, 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 }, element { s, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 3, 4, 6, 14, 27, 15, 9, 10, 11, 12, 13, 15, 23, 46, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 38, 39, 16, 17, 19, 40, 20, 41, 19, 20, 21, 42, 43, 22, 44, 45, 24, 47, 48, 25, 26, 49, 50, 51, 27, 52, 28, 53, 29, 29, 54, 55 }, order { double, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, 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, 52, 53, 54, 55 }, conformers { { x { { 3, 10, 0 }, { 73301, 10, -4 }, { 2, 10, 0 }, { 4, 10, 0 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 4732, 10, -3 }, { 2134, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 2788, 10, -3 }, { 23894, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 3212, 10, -3 }, { 36106, 10, -4 }, { 33291, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 1514, 10, -3 }, { 2134, 10, -3 }, { 2754, 10, -3 }, { 55981, 10, -4 }, { 41951, 10, -4 }, { 55981, 10, -4 }, { 7001, 10, -3 } }, y { { -1, 10, 0 }, { 45, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 3, 10, 0 }, { -0, 10, 0 }, { 2, 10, 0 }, { 45, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { -2, 10, 0 }, { 35, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { -5, 10, 0 }, { -55, 10, -1 }, { 5, 10, 0 }, { -65, 10, -1 }, { 45, 10, -1 }, { 6, 10, 0 }, { 5, 10, 0 }, { 65, 10, -1 }, { 6, 10, 0 }, { 6077, 10, -4 }, { -826, 10, -4 }, { -826, 10, -4 }, { 6077, 10, -4 }, { 20826, 10, -4 }, { 13923, 10, -4 }, { 13923, 10, -4 }, { 20826, 10, -4 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { -219, 10, -2 }, { -219, 10, -2 }, { -381, 10, -2 }, { -381, 10, -2 }, { -55826, 10, -4 }, { -48923, 10, -4 }, { 481, 10, -2 }, { -49174, 10, -4 }, { -56077, 10, -4 }, { -65, 10, -1 }, { -712, 10, -2 }, { -65, 10, -1 }, { 388, 10, -2 }, { 631, 10, -2 }, { 712, 10, -2 }, { 631, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 16, 17, 18, 18, 23, 23, 25, 26, 27, 28 }, aid2 { 16, 17, 19, 20, 19, 20, 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 { 624, 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 6 }, { 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 1 }, { 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 7 }, { 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 '00000371E07B31004000000000000000000000000000000000003C60 80000000000000014000001F04104000000C08C1D80C32C183C00002880225525070C200102102 00088818886488086022C091B1942008609400C8C8071080800E10000000000000002000000000 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 "N-(3-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin- 1-yl]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 "N-(3-fluorophenyl)-2-[4-(4-propylphenyl)sulfonyl-1-piperaz inyl]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 "N-(3-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpip erazin-1-yl]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 "N-(3-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin- 1-yl]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 "N-(3-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin- 1-yl]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 "N-(3-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazino ]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/C21H26FN3O3S/c1-2-4-17-7-9-20(10-8-17)29(27,28)25 -13-11-24(12-14-25)16-21(26)23-19-6-3-5-18(22)15-19/h3,5-10,15H,2,4,11-14,16H2 ,1H3,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BKRYEPHVKAZCNZ-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 { 32, 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 "419.16789104" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H26FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC(=O)NC3=CC(=CC=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC(=O)NC3=CC(=CC=C3)F" }, { 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 { 781, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.16789104" } }, count { heavy-atom 29, 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 } } }