PC-Compounds ::= { { id { id cid 44143841 }, 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, 59, 60, 61 }, element { cl, s, o, o, o, o, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 33, 3, 4, 8, 9, 12, 25, 25, 31, 55, 10, 13, 11, 18, 12, 16, 12, 15, 14, 38, 17, 19, 23, 25, 19, 39, 22, 26, 24, 40, 41, 21, 29, 30, 42, 22, 27, 43, 24, 44, 45, 28, 46, 28, 47, 54, 48, 49, 50, 51, 52, 53, 32, 56, 57, 33, 34, 35, 36, 58, 37, 59, 37, 60, 61 }, order { single, double, double, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, 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, 59, 60, 61 }, conformers { { x { { 115681, 10, -4 }, { 89942, 10, -4 }, { 94942, 10, -4 }, { 84942, 10, -4 }, { 89942, 10, -4 }, { 98709, 10, -4 }, { 116028, 10, -4 }, { 81282, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 72342, 10, -4 }, { 63282, 10, -4 }, { 107542, 10, -4 }, { 72342, 10, -4 }, { 54641, 10, -4 }, { 107542, 10, -4 }, { 63282, 10, -4 }, { 28641, 10, -4 }, { 3732, 10, -3 }, { 45961, 10, -4 }, { 116602, 10, -4 }, { 116602, 10, -4 }, { 107426, 10, -4 }, { 54679, 10, -4 }, { 37359, 10, -4 }, { 46038, 10, -4 }, { 2, 10, 0 }, { 28602, 10, -4 }, { 115912, 10, -4 }, { 124514, 10, -4 }, { 124399, 10, -4 }, { 133232, 10, -4 }, { 133, 10, -1 }, { 141833, 10, -4 }, { 141718, 10, -4 }, { 72414, 10, -4 }, { 72414, 10, -4 }, { 10747, 10, -3 }, { 57924, 10, -4 }, { 28665, 10, -4 }, { 45937, 10, -4 }, { 12196, 10, -3 }, { 12196, 10, -3 }, { 60061, 10, -4 }, { 32002, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 34802, 10, -4 }, { 28578, 10, -4 }, { 22402, 10, -4 }, { 46062, 10, -4 }, { 121433, 10, -4 }, { 113725, 10, -4 }, { 109819, 10, -4 }, { 133303, 10, -4 }, { 132929, 10, -4 }, { 147238, 10, -4 }, { 147051, 10, -4 } }, y { { 40259, 10, -4 }, { -25185, 10, -4 }, { -33845, 10, -4 }, { -33845, 10, -4 }, { 4815, 10, -4 }, { 10061, 10, -4 }, { 10261, 10, -4 }, { -20185, 10, -4 }, { -20185, 10, -4 }, { -10185, 10, -4 }, { -10185, 10, -4 }, { -5185, 10, -4 }, { -25531, 10, -4 }, { -20393, 10, -4 }, { -4838, 10, -4 }, { -4838, 10, -4 }, { -25426, 10, -4 }, { -25531, 10, -4 }, { -9976, 10, -4 }, { -20526, 10, -4 }, { -25493, 10, -4 }, { -2046, 10, -3 }, { -9976, 10, -4 }, { -20393, 10, -4 }, { 5161, 10, -4 }, { -35426, 10, -4 }, { -35493, 10, -4 }, { -40459, 10, -4 }, { -2556, 10, -3 }, { -10526, 10, -4 }, { 2026, 10, -3 }, { 2536, 10, -3 }, { 3536, 10, -3 }, { 20461, 10, -4 }, { 40459, 10, -4 }, { 2556, 10, -3 }, { 3556, 10, -3 }, { -31731, 10, -4 }, { 1362, 10, -4 }, { -31731, 10, -4 }, { -6856, 10, -4 }, { -26726, 10, -4 }, { -1426, 10, -3 }, { -6856, 10, -4 }, { -23514, 10, -4 }, { -38505, 10, -4 }, { -38614, 10, -4 }, { -20202, 10, -4 }, { -2868, 10, -3 }, { -30917, 10, -4 }, { -10502, 10, -4 }, { -4326, 10, -4 }, { -1055, 10, -3 }, { -46659, 10, -4 }, { 7223, 10, -4 }, { 26062, 10, -4 }, { 19113, 10, -4 }, { 14261, 10, -4 }, { 46659, 10, -4 }, { 22523, 10, -4 }, { 38722, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 11, 13, 14, 15, 16, 17, 17, 18, 21, 21, 23, 26, 27, 32, 32, 33, 34, 35, 36 }, aid2 { 10, 13, 11, 18, 16, 15, 14, 19, 23, 19, 22, 26, 24, 22, 27, 24, 28, 28, 33, 34, 35, 36, 37, 37 } } } } } }, charge 0, 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 { 946, 10, 0 } }, { 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 4 }, { 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 5 }, { 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 '00000371E07A38004400000000000000000000000000000000003460 C1820000000000915400001E06100000000D06C1D824320182C0000A8802A1521070C20000240D 100888990806C8082032A19711842108608600A889871D88C08EC0000280001500008000050000 2A0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2-chlorophenyl)methyl]-6-(3-isopropylphenyl)-9,10,10-t rioxo-thioxanthene-1-carboxamide" }, { 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 "N-[(2-chlorophenyl)methyl]-9,10,10-trioxo-6-(3-propan-2-yl phenyl)-1-thioxanthenecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2-chlorophenyl)methyl]-9,10,10-trioxo-6-(3-prop an-2-ylphenyl)thioxanthene-1-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2-chlorophenyl)methyl]-9,10,10-trioxo-6-(3-propan-2-yl phenyl)thioxanthene-1-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2-chlorophenyl)methyl]-9,10,10-tris(oxidanylidene)-6-( 3-propan-2-ylphenyl)thioxanthene-1-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-chlorobenzyl)-9,10,10-triketo-6-m-cumenyl-thioxanthen e-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C30H24ClNO4S/c1-18(2)19-8-5-9-20(15-19)21-13-14-2 3-27(16-21)37(35,36)26-12-6-10-24(28(26)29(23)33)30(34)32-17-22-7-3-4-11-25(22 )31/h3-16,18H,17H2,1-2H3,(H,32,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SYDDVTBVEIWGDH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 64, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "529.1114571" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C30H24ClNO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "530.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=CC=CC(=C1)C2=CC3=C(C=C2)C(=O)C4=C(C=CC=C4S3(=O)=O) C(=O)NCC5=CC=CC=C5Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=CC=CC(=C1)C2=CC3=C(C=C2)C(=O)C4=C(C=CC=C4S3(=O)=O) C(=O)NCC5=CC=CC=C5Cl" }, { 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 { 887, 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 "529.1114571" } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }