PC-Compound ::= { id { id cid 4489579 }, 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, 56, 57, 58 }, element { cl, cl, cl, s, 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, c, 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, 2, 3, 4, 4, 4, 4, 5, 6, 7, 8, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 24, 24, 24, 27, 27, 27, 29, 29, 29, 30, 30, 30, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 25, 25, 25, 9, 10, 17, 28, 23, 28, 28, 28, 26, 16, 23, 41, 18, 23, 42, 18, 26, 43, 19, 27, 44, 19, 20, 20, 21, 25, 37, 22, 38, 22, 39, 40, 26, 31, 32, 34, 45, 46, 32, 33, 35, 31, 33, 36, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 13, top 14, bottom 25, below 37, 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, 55, 56, 57, 58 }, conformers { { x { { 89282, 10, -4 }, { 85622, 10, -4 }, { 75622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 75622, 10, -4 }, { 85622, 10, -4 }, { 66962, 10, -4 }, { 76962, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 646, 10, -2 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 49272, 10, -4 }, { 57932, 10, -4 }, { 66592, 10, -4 }, { 3732, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 66401, 10, -4 }, { 57932, 10, -4 }, { 60201, 10, -4 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 } }, y { { -67, 10, -3 }, { 1299, 10, -3 }, { -433, 10, -3 }, { -4067, 10, -3 }, { -1067, 10, -3 }, { -5067, 10, -3 }, { -5433, 10, -3 }, { -3701, 10, -3 }, { -4933, 10, -3 }, { -3201, 10, -3 }, { 1933, 10, -3 }, { -1067, 10, -3 }, { 433, 10, -3 }, { 1933, 10, -3 }, { -2067, 10, -3 }, { -2067, 10, -3 }, { -3567, 10, -3 }, { 933, 10, -3 }, { -2567, 10, -3 }, { -2567, 10, -3 }, { -4067, 10, -3 }, { -3567, 10, -3 }, { -567, 10, -3 }, { 3433, 10, -3 }, { 433, 10, -3 }, { 2433, 10, -3 }, { -2567, 10, -3 }, { -4567, 10, -3 }, { 4933, 10, -3 }, { 4933, 10, -3 }, { 3933, 10, -3 }, { 3933, 10, -3 }, { 5433, 10, -3 }, { -2067, 10, -3 }, { 5433, 10, -3 }, { 5433, 10, -3 }, { 1358, 10, -3 }, { -2257, 10, -3 }, { -4687, 10, -3 }, { -3877, 10, -3 }, { -757, 10, -3 }, { 743, 10, -3 }, { 2243, 10, -3 }, { -1447, 10, -3 }, { -30419, 10, -4 }, { -30419, 10, -4 }, { 3623, 10, -3 }, { 3623, 10, -3 }, { 6053, 10, -3 }, { -153, 10, -2 }, { -1757, 10, -3 }, { -26039, 10, -4 }, { 597, 10, -2 }, { 5743, 10, -3 }, { 48961, 10, -4 }, { 48961, 10, -4 }, { 5743, 10, -3 }, { 597, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 17, 18, 19, 21, 24, 24, 29, 29, 30, 30 }, aid2 { 19, 20, 20, 21, 37, 22, 22, 31, 32, 32, 33, 31, 33 } } } } } }, 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 { 874, 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 8 }, { 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 7 }, { 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 '00000371E07BB180660000000000000000000000000000000000306000 000000000000014000001F06100000000C0AC1D89433C182C0000A8C0225525070C20000250A19 0888990874C8886032E09591D4210C689702C8C9A71888408E0004020020000020000804004000 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3,5-dimethyl-N-[2,2,2-trichloro-1-[[2-(ethylamino)-5-(triflu oromethylsulfonyl)phenyl]carbamothioylamino]ethyl]benzamide" }, { 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 "3,5-dimethyl-N-[2,2,2-trichloro-1-[[[2-(ethylamino)-5-(trifl uoromethylsulfonyl)anilino]-sulfanylidenemethyl]amino]ethyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3,5-dimethyl-N-[2,2,2-trichloro-1-[[2-(ethylamino)-5-(triflu oromethylsulfonyl)phenyl]carbamothioylamino]ethyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3,5-dimethyl-N-[2,2,2-tris(chloranyl)-1-[[2-(ethylamino)-5-( trifluoromethylsulfonyl)phenyl]carbamothioylamino]ethyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3,5-dimethyl-N-[2,2,2-trichloro-1-[[2-(ethylamino)-5-triflyl -phenyl]thiocarbamoylamino]ethyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C21H22Cl3F3N4O3S2/c1-4-28-15-6-5-14(36(33,34)21(25, 26)27)10-16(15)29-19(35)31-18(20(22,23)24)30-17(32)13-8-11(2)7-12(3)9-13/h5-10 ,18,28H,4H2,1-3H3,(H,30,32)(H2,29,31,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "UZGQSNKQUAFRAP-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 { 6, 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 { 6040151, 10, -4 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C21H22Cl3F3N4O3S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 60590859, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCNC1=C(C=C(C=C1)S(=O)(=O)C(F)(F)F)NC(=S)NC(C(Cl)(Cl)Cl)NC(= O)C2=CC(=CC(=C2)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCNC1=C(C=C(C=C1)S(=O)(=O)C(F)(F)F)NC(=S)NC(C(Cl)(Cl)Cl)NC(= O)C2=CC(=CC(=C2)C)C" }, { 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 { 14, 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 { 6040151, 10, -4 } } }, count { heavy-atom 36, 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 6 } }