PC-Compound ::= { id { id cid 2829998 }, 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 }, element { cl, cl, cl, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 12, 12, 16, 14, 28, 44, 28, 11, 14, 30, 11, 16, 31, 16, 17, 33, 12, 29, 14, 15, 18, 19, 20, 21, 24, 22, 32, 23, 34, 35, 36, 37, 25, 28, 23, 38, 39, 26, 40, 27, 41, 27, 42, 43 }, order { single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 8, top 9, bottom 12, below 29, 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 }, conformers { { x { { 85991, 10, -4 }, { 82331, 10, -4 }, { 72331, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 9136, 10, -3 }, { 91551, 10, -4 }, { 100021, 10, -4 }, { 97751, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 5135, 10, -3 }, { 2, 10, 0 } }, y { { -75, 10, -2 }, { 616, 10, -3 }, { -1116, 10, -3 }, { -175, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { -275, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { 294, 10, -2 }, { -144, 10, -2 }, { 456, 10, -2 }, { 22131, 10, -4 }, { 244, 10, -2 }, { 32869, 10, -4 }, { 456, 10, -2 }, { 537, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 }, { -294, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 13, 13, 15, 17, 17, 18, 19, 21, 22, 24, 25, 26 }, aid2 { 12, 15, 18, 19, 21, 24, 22, 23, 25, 23, 26, 27, 27 } } } } } }, 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 { 588, 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 4 }, { 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 4 }, { 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 5 }, { 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 '00000371E07B3000460000000000000000000000000000000000306000 000000000000014000001E06100800000C0AC1988433C882C002008C0225D25800820000250209 088881086CC888263AC09591C471886ED703C8D9E798C8A08E8000000000120000000000000024 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-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamot hioylamino]benzoic acid" }, { 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-[[sulfanylidene-[[2,2,2-trichloro-1-[[(2-methylphenyl)-oxo methyl]amino]ethyl]amino]methyl]amino]benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamot hioylamino]benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[2,2,2-tris(chloranyl)-1-[(2-methylphenyl)carbonylamino]e thyl]carbamothioylamino]benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[2,2,2-trichloro-1-(o-toluoylamino)ethyl]thiocarbamoylami no]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C18H16Cl3N3O3S/c1-10-6-2-3-7-11(10)14(25)23-16(18(1 9,20)21)24-17(28)22-13-9-5-4-8-12(13)15(26)27/h2-9,16H,1H3,(H,23,25)(H,26,27)( H2,22,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "JHPXGGMHQZBLOP-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 458997795, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C18H16Cl3N3O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 46076194, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC=CC=C1C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC=C2C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC=CC=C1C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC=C2C(=O)O" }, { 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 { 123, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 458997795, 10, -6 } } }, count { heavy-atom 28, 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 18 } }