PC-Compounds ::= { { id { id cid 60500641 }, 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 }, 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, c, 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, 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, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 6, 7, 11, 24, 31, 31, 31, 19, 12, 13, 16, 14, 15, 17, 19, 25, 46, 53, 54, 14, 32, 33, 15, 34, 35, 36, 37, 38, 39, 18, 19, 40, 20, 21, 41, 42, 43, 22, 44, 23, 45, 24, 47, 24, 48, 26, 27, 28, 49, 29, 50, 30, 51, 30, 52, 31 }, 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, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 16, above 8, top 18, bottom 19, below 40, parity any, 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 }, conformers { { x { { 71962, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 54641, 10, -4 }, { 81962, 10, -4 }, { 61962, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 77331, 10, -4 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 77331, 10, -4 }, { 66592, 10, -4 } }, y { { 5028, 10, -3 }, { -5972, 10, -3 }, { -6338, 10, -3 }, { -4606, 10, -3 }, { -1972, 10, -3 }, { 5028, 10, -3 }, { 5028, 10, -3 }, { -972, 10, -3 }, { 1028, 10, -3 }, { -3472, 10, -3 }, { 6028, 10, -3 }, { -472, 10, -3 }, { -472, 10, -3 }, { 528, 10, -3 }, { 528, 10, -3 }, { -1972, 10, -3 }, { 2028, 10, -3 }, { -2472, 10, -3 }, { -2472, 10, -3 }, { 2528, 10, -3 }, { 2528, 10, -3 }, { 3528, 10, -3 }, { 3528, 10, -3 }, { 4028, 10, -3 }, { -3972, 10, -3 }, { -3472, 10, -3 }, { -4972, 10, -3 }, { -3972, 10, -3 }, { -5472, 10, -3 }, { -4972, 10, -3 }, { -5472, 10, -3 }, { -10546, 10, -4 }, { -3643, 10, -4 }, { -3643, 10, -4 }, { -10546, 10, -4 }, { 4204, 10, -4 }, { 11106, 10, -4 }, { 11106, 10, -4 }, { 4204, 10, -4 }, { -1662, 10, -3 }, { -30089, 10, -4 }, { -2782, 10, -3 }, { -1935, 10, -3 }, { 2218, 10, -3 }, { 2218, 10, -3 }, { -3782, 10, -3 }, { 3838, 10, -3 }, { 3838, 10, -3 }, { -2852, 10, -3 }, { -5282, 10, -3 }, { -3662, 10, -3 }, { -6092, 10, -3 }, { 6338, 10, -3 }, { 6338, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 17, 17, 20, 21, 22, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 18, 20, 21, 22, 23, 24, 24, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 704, 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 80000000000000014000001F04104000000C28C1D81432C183C00002880225525070C200102102 00088819886488086022C091B1942008609400C8C8071080000E08040000000000001008000000 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-[4-(trifluoromet hyl)phenyl]propanamide" }, { 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-[4-(trifluoromet hyl)phenyl]propanamide" }, { 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-[4-(trifl uoromethyl)phenyl]propanamide" }, { 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-[4-(trifluoromet hyl)phenyl]propanamide" }, { 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-[4-(trifluoromet hyl)phenyl]propanamide" }, { 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-[4-(trifluoromethyl) phenyl]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H23F3N4O3S/c1-14(19(28)25-16-4-2-15(3-5-16)20( 21,22)23)26-10-12-27(13-11-26)17-6-8-18(9-7-17)31(24,29)30/h2-9,14H,10-13H2,1H 3,(H,25,28)(H2,24,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NTWYCBBMAHQCHO-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 { 26, 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 "456.14429627" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23F3N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.5" }, { 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(=O)NC1=CC=C(C=C1)C(F)(F)F)N2CCN(CC2)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 "CC(C(=O)NC1=CC=C(C=C1)C(F)(F)F)N2CCN(CC2)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 "456.14429627" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }