PC-Compounds ::= { { id { id cid 71250546 }, 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, 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 }, charge { { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 1, 2, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 6, 7, 24, 30, 30, 30, 15, 11, 12, 15, 13, 14, 17, 16, 21, 40, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 16, 18, 39, 19, 20, 41, 42, 43, 22, 44, 23, 45, 25, 26, 24, 46, 24, 47, 27, 48, 28, 49, 29, 30, 29, 50, 51 }, order { single, double, 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, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 10, top 15, bottom 18, below 39, 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 }, conformers { { x { { 2866, 10, -3 }, { 54641, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 4269, 10, -3 }, { 31951, 10, -4 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 49081, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 } }, y { { -6, 10, 0 }, { 65, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { 15, 10, -1 }, { -65, 10, -1 }, { -65, 10, -1 }, { 0, 10, 0 }, { -2, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { -3, 10, 0 }, { 1, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { 3, 10, 0 }, { -45, 10, -1 }, { -45, 10, -1 }, { -5, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { 4, 10, 0 }, { 55, 10, -1 }, { 826, 10, -4 }, { -6077, 10, -4 }, { -6077, 10, -4 }, { 826, 10, -4 }, { -13923, 10, -4 }, { -20826, 10, -4 }, { -20826, 10, -4 }, { -13923, 10, -4 }, { 181, 10, -2 }, { 281, 10, -2 }, { 4631, 10, -4 }, { 69, 10, -2 }, { 15369, 10, -4 }, { -319, 10, -2 }, { -319, 10, -2 }, { -481, 10, -2 }, { -481, 10, -2 }, { 431, 10, -2 }, { 188, 10, -2 }, { 269, 10, -2 }, { 431, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 17, 17, 19, 20, 21, 21, 22, 23, 25, 26, 27, 28 }, aid2 { 18, 19, 20, 22, 23, 25, 26, 24, 24, 27, 28, 29, 29 } } } } } }, charge -1, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 6, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B31804000000000000000000000000000000000003C60 80000000000000014000001F04100000000C28C1D81432C183C00002880225525060C200402102 00088899886488086022C091B1942008609600C8C8071080000E00040040000000000008008000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-[2-[3-(trifluoromethyl)anilino]propanoyl]piperazin-1- yl]benzenesulfinate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-[1-oxo-2-[3-(trifluoromethyl)anilino]propyl]-1-pipera zinyl]benzenesulfinate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-[2-[3-(trifluoromethyl)anilino]propanoyl]piperazin-1- yl]benzenesulfinate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-[2-[3-(trifluoromethyl)anilino]propanoyl]piperazin-1- yl]benzenesulfinate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-[2-[[3-(trifluoromethyl)phenyl]amino]propanoyl]pipera zin-1-yl]benzenesulfinate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-[2-[3-(trifluoromethyl)anilino]propanoyl]piperazino]b enzenesulfinate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H22F3N3O3S/c1-14(24-16-4-2-3-15(13-16)20(21,22 )23)19(27)26-11-9-25(10-12-26)17-5-7-18(8-6-17)30(28)29/h2-8,13-14,24H,9-12H2, 1H3,(H,28,29)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HTCMQAMYGGAJDR-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.12557220" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H21F3N3O3S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)N1CCN(CC1)C2=CC=C(C=C2)S(=O)[O-])NC3=CC=CC(=C3)C(F )(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)N1CCN(CC1)C2=CC=C(C=C2)S(=O)[O-])NC3=CC=CC(=C3)C(F )(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 949, 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 "440.12557220" } }, count { heavy-atom 30, 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 } } }