PC-Compound ::= { id { id cid 4129378 }, 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 }, element { 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 28, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 20, 27, 24, 11, 18, 12, 28, 18, 8, 16, 36, 24, 38, 19, 24, 39, 13, 14, 16, 12, 15, 13, 32, 15, 33, 34, 35, 18, 20, 21, 25, 26, 22, 23, 37, 27, 40, 27, 41, 29, 42, 30, 43, 44, 45, 46, 31, 47, 31, 48, 49 }, order { single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 36, right 16, rtop 10, rbottom 35, parity any, type planar } }, 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 }, conformers { { x { { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 57932, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 } }, y { { -375, 10, -2 }, { -675, 10, -2 }, { 325, 10, -2 }, { -225, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 75, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { -375, 10, -2 }, { -275, 10, -2 }, { 525, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -525, 10, -2 }, { -525, 10, -2 }, { 375, 10, -2 }, { 475, 10, -2 }, { 625, 10, -2 }, { -575, 10, -2 }, { -75, 10, -2 }, { 525, 10, -2 }, { 675, 10, -2 }, { 625, 10, -2 }, { 56, 10, -2 }, { 56, 10, -2 }, { -106, 10, -2 }, { 206, 10, -2 }, { 194, 10, -2 }, { -394, 10, -2 }, { 356, 10, -2 }, { 506, 10, -2 }, { -556, 10, -2 }, { -556, 10, -2 }, { 413, 10, -2 }, { 656, 10, -2 }, { -2131, 10, -4 }, { -44, 10, -2 }, { -12869, 10, -4 }, { 494, 10, -2 }, { 737, 10, -2 }, { 656, 10, -2 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 10, 10, 11, 11, 12, 14, 17, 17, 19, 19, 20, 21, 22, 23, 25, 26, 29, 30 }, aid2 { 16, 13, 14, 12, 15, 13, 15, 20, 21, 25, 26, 22, 23, 27, 27, 29, 30, 31, 31 } } } } } }, charge 1, 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 { 633, 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 3 }, { 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 '00000371E07B30004600000000000000000000000000000000003060C0 000000000000015000001E06180000000C0EC1982633CE82E20400AC0234F3480092080025270B 0CA80126EED88D26B2C5B79B863B2AF4D8134AEDA798C8308E2400010000814000480002000102 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[4-(2,4-dichlorobenzoyl)oxy-3-methoxy-phenyl]methylene-(phen ylcarbamothioylamino)ammonium" }, { 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 "[[anilino(sulfanylidene)methyl]amino]-[[4-[(2,4-dichlorophen yl)-oxomethoxy]-3-methoxyphenyl]methylidene]ammonium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene-(phe nylcarbamothioylamino)azanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[4-(2,4-dichlorophenyl)carbonyloxy-3-methoxy-phenyl]methylid ene-(phenylcarbamothioylamino)azanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[4-(2,4-dichlorobenzoyl)oxy-3-methoxy-benzylidene]-(phenylth iocarbamoylamino)ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C22H17Cl2N3O3S/c1-29-20-11-14(13-25-27-22(31)26-16- 5-3-2-4-6-16)7-10-19(20)30-21(28)17-9-8-15(23)12-18(17)24/h2-13H,1H3,(H2,26,27 ,31)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "OUPVAETXEDHOEI-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 58, 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 { 474044593, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C22H18Cl2N3O3S+" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 47536762, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=C(C=CC(=C1)C=[NH+]NC(=S)NC2=CC=CC=C2)OC(=O)C3=C(C=C(C=C 3)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=C(C=CC(=C1)C=[NH+]NC(=S)NC2=CC=CC=C2)OC(=O)C3=C(C=C(C=C 3)Cl)Cl" }, { 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 { 106, 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 { 474044593, 10, -6 } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } }