PC-Compound ::= { id { id cid 4833583 }, 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 }, element { cl, s, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 23, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 29, 29 }, aid2 { 20, 8, 15, 28, 30, 22, 23, 22, 25, 9, 10, 31, 11, 12, 13, 14, 16, 32, 17, 33, 18, 34, 19, 35, 22, 36, 37, 20, 38, 20, 39, 21, 40, 21, 41, 42, 25, 43, 44, 25, 26, 27, 28, 45, 29, 46, 30, 30, 47 }, order { single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 10, below 31, 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 }, conformers { { x { { 97942, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 68671, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 } }, y { { 525, 10, -2 }, { 225, 10, -2 }, { -425, 10, -2 }, { -525, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 375, 10, -2 }, { 525, 10, -2 }, { 525, 10, -2 }, { 375, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { -425, 10, -2 }, { 294, 10, -2 }, { 263, 10, -2 }, { 506, 10, -2 }, { 506, 10, -2 }, { 263, 10, -2 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { 344, 10, -2 }, { 587, 10, -2 }, { 587, 10, -2 }, { 344, 10, -2 }, { 506, 10, -2 }, { -13326, 10, -4 }, { -6423, 10, -4 }, { -244, 10, -2 }, { -244, 10, -2 }, { -406, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 9, 10, 10, 11, 12, 13, 14, 16, 17, 18, 19, 24, 24, 26, 27, 28, 29 }, aid2 { 2, 11, 12, 13, 14, 16, 17, 18, 19, 20, 20, 21, 21, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 565, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07831804400000000000000000000000000000000003060C0 000000000000015000001B06000000000C06A4D82AB008800004088802A0D20802020000240510 0888014002C8082032A1171482210024C00128898788C8E08E0400000000000000080000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[2-(3,4-difluorophenyl)-2-oxo-ethyl] 2-[(4-chlorophenyl)-phenyl-methyl]sulfanylacetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[(4-chlorophenyl)-phenylmethyl]thio]acetic acid [2-(3,4-difluorophenyl)-2-oxoethyl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[2-[3,4-bis(fluoranyl)phenyl]-2-oxidanylidene-ethyl] 2-[(4-chlorophenyl)-phenyl-methyl]sulfanylethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[(4-chlorophenyl)-phenyl-methyl]thio]acetic acid [2-(3,4-difluorophenyl)-2-keto-ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C23H17ClF2O3S/c24-18-9-6-16(7-10-18)23(15-4-2-1-3-5 -15)30-14-22(28)29-13-21(27)17-8-11-19(25)20(26)12-17/h1-12,23H,13-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "BWQXWQDXXKFVBW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 62, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 4460555, 10, -4 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C23H17ClF2O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 446894086, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)SCC(=O)OCC(=O)C3=CC(=C(C=C3)F )F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)SCC(=O)OCC(=O)C3=CC(=C(C=C3)F )F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 687, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 4460555, 10, -4 } } }, 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 2 } }