PC-Compounds ::= { { id { id cid 51041672 }, 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 }, element { s, o, 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, 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, 1, 1, 1, 2, 2, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 3, 4, 7, 17, 14, 28, 18, 21, 8, 10, 9, 13, 35, 11, 14, 11, 36, 37, 12, 15, 18, 19, 20, 16, 16, 21, 38, 23, 24, 22, 26, 39, 27, 40, 25, 25, 41, 30, 42, 31, 43, 44, 29, 45, 29, 46, 33, 47, 48, 49, 32, 50, 32, 51, 34, 52, 53, 54, 55, 56, 57 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 13, below 35, 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 }, conformers { { x { { 6, 10, 0 }, { 93958, 10, -4 }, { 6, 10, 0 }, { 6, 10, 0 }, { 85081, 10, -4 }, { 120321, 10, -4 }, { 7, 10, 0 }, { 75836, 10, -4 }, { 85298, 10, -4 }, { 75836, 10, -4 }, { 85298, 10, -4 }, { 93958, 10, -4 }, { 7273, 10, -3 }, { 93958, 10, -4 }, { 102619, 10, -4 }, { 102619, 10, -4 }, { 5, 10, 0 }, { 93798, 10, -4 }, { 79408, 10, -4 }, { 62944, 10, -4 }, { 111719, 10, -4 }, { 102778, 10, -4 }, { 45, 10, -1 }, { 45, 10, -1 }, { 111799, 10, -4 }, { 76301, 10, -4 }, { 59838, 10, -4 }, { 102619, 10, -4 }, { 66516, 10, -4 }, { 35, 10, -1 }, { 35, 10, -1 }, { 3, 10, 0 }, { 102619, 10, -4 }, { 2, 10, 0 }, { 69711, 10, -4 }, { 78346, 10, -4 }, { 70462, 10, -4 }, { 107988, 10, -4 }, { 85475, 10, -4 }, { 58804, 10, -4 }, { 102754, 10, -4 }, { 481, 10, -2 }, { 481, 10, -2 }, { 11718, 10, -3 }, { 80442, 10, -4 }, { 53771, 10, -4 }, { 108725, 10, -4 }, { 104739, 10, -4 }, { 6459, 10, -3 }, { 319, 10, -2 }, { 319, 10, -2 }, { 96419, 10, -4 }, { 102619, 10, -4 }, { 108819, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 } }, y { { 5435, 10, -4 }, { -14565, 10, -4 }, { 15435, 10, -4 }, { -4565, 10, -4 }, { 3075, 10, -3 }, { 10404, 10, -4 }, { 5435, 10, -4 }, { -2612, 10, -4 }, { 435, 10, -4 }, { 13482, 10, -4 }, { 10435, 10, -4 }, { 15435, 10, -4 }, { -12117, 10, -4 }, { -4565, 10, -4 }, { 10435, 10, -4 }, { 435, 10, -4 }, { 5435, 10, -4 }, { 2585, 10, -3 }, { -1956, 10, -3 }, { -1418, 10, -3 }, { 15504, 10, -4 }, { 31128, 10, -4 }, { -3225, 10, -4 }, { 14095, 10, -4 }, { 2592, 10, -3 }, { -29066, 10, -4 }, { -23685, 10, -4 }, { -19565, 10, -4 }, { -31128, 10, -4 }, { -3225, 10, -4 }, { 14095, 10, -4 }, { 5435, 10, -4 }, { -29565, 10, -4 }, { 5435, 10, -4 }, { -3574, 10, -4 }, { 19152, 10, -4 }, { 16575, 10, -4 }, { -2665, 10, -4 }, { -18282, 10, -4 }, { -9565, 10, -4 }, { 37328, 10, -4 }, { -8594, 10, -4 }, { 19465, 10, -4 }, { 28999, 10, -4 }, { -3368, 10, -3 }, { -24963, 10, -4 }, { -20642, 10, -4 }, { -13739, 10, -4 }, { -37021, 10, -4 }, { -8594, 10, -4 }, { 19465, 10, -4 }, { -29565, 10, -4 }, { -35765, 10, -4 }, { -29565, 10, -4 }, { 11635, 10, -4 }, { 5435, 10, -4 }, { -765, 10, -4 } }, 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, 11, 12, 13, 13, 14, 15, 17, 17, 19, 20, 23, 24, 26, 27, 30, 31 }, aid2 { 13, 11, 14, 12, 15, 19, 20, 16, 16, 23, 24, 26, 27, 30, 31, 29, 29, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 91, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07A38004000000000000000000000000001600000003060 C1000000000058815000001E04004000000C2CE1D8063207820004028802A0520070C208102420 000888190E0CC80C263284B51B863928E6C01188A987BFCDF0DEF000030000180000E000060000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-ethoxy-3-phenyl-2-(p-tolylsulfonyl)-1,3-dihydrobenzo[e]i soindole-6,9-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3-dihydrobe nzo[e]isoindole-6,9-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3-dihydrobe nzo[e]isoindole-6,9-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3-dihydrobe nzo[e]isoindole-6,9-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3-dihydrobe nzo[e]isoindole-6,9-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-ethoxy-3-phenyl-2-tosyl-1,3-dihydrobenz[e]isoindole-6,9- quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H23NO5S/c1-3-33-24-15-20-22(29)13-14-23(30)25( 20)21-16-28(27(26(21)24)18-7-5-4-6-8-18)34(31,32)19-11-9-17(2)10-12-19/h4-15,2 7H,3,16H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MGTXTOFYCZDIGN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 41, 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 "473.12969401" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H23NO5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "473.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C2C(N(CC2=C3C(=O)C=CC(=O)C3=C1)S(=O)(=O)C4=CC=C(C=C4 )C)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C2C(N(CC2=C3C(=O)C=CC(=O)C3=C1)S(=O)(=O)C4=CC=C(C=C4 )C)C5=CC=CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 891, 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 "473.12969401" } }, count { heavy-atom 34, 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 -1 } } }