PC-Compounds ::= { { id { id cid 6680 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 12, 37, 10, 11, 7, 17, 27, 6, 7, 10, 11, 12, 13, 9, 10, 15, 11, 16, 14, 14, 26, 28, 18, 29, 19, 30, 20, 21, 19, 31, 32, 23, 33, 24, 34, 23, 24, 25, 35, 36, 38, 39, 40 }, order { single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 64144, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 64144, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 6426, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 73321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 72746, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72631, 10, -4 }, { 81464, 10, -4 }, { 8995, 10, -3 }, { 81232, 10, -4 }, { 90066, 10, -4 }, { 98552, 10, -4 }, { 78678, 10, -4 }, { 5874, 10, -3 }, { 78678, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 67226, 10, -4 }, { 81535, 10, -4 }, { 81161, 10, -4 }, { 9547, 10, -3 }, { 69478, 10, -4 }, { 101714, 10, -4 }, { 103885, 10, -4 }, { 9539, 10, -3 } }, y { { -28965, 10, -4 }, { 11381, 10, -4 }, { -28619, 10, -4 }, { 11727, 10, -4 }, { -3619, 10, -4 }, { -13619, 10, -4 }, { 1728, 10, -4 }, { -3619, 10, -4 }, { -13619, 10, -4 }, { 1381, 10, -4 }, { -18619, 10, -4 }, { -18965, 10, -4 }, { -3411, 10, -4 }, { -13827, 10, -4 }, { 1728, 10, -4 }, { -18965, 10, -4 }, { 16827, 10, -4 }, { -3411, 10, -4 }, { -13827, 10, -4 }, { 26826, 10, -4 }, { 11928, 10, -4 }, { 27027, 10, -4 }, { 31926, 10, -4 }, { 17027, 10, -4 }, { 32126, 10, -4 }, { -29, 10, -3 }, { 14765, 10, -4 }, { -16948, 10, -4 }, { 7928, 10, -4 }, { -25165, 10, -4 }, { -29, 10, -3 }, { -16948, 10, -4 }, { 29864, 10, -4 }, { 5728, 10, -4 }, { 38126, 10, -4 }, { 1399, 10, -3 }, { -32126, 10, -4 }, { 26793, 10, -4 }, { 35288, 10, -4 }, { 3746, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 8, 8, 9, 12, 13, 15, 16, 17, 17, 18, 20, 21, 22, 22 }, aid2 { 6, 7, 12, 13, 9, 15, 16, 14, 14, 18, 19, 20, 21, 19, 23, 24, 23, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 525, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { 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 "2021.10.14" }, value binary '00000371C07A30000000000000000000000000000000000000003060 C1800000000000C15000001E00100800000C0C81980032C682C002008802A45240008200002522 00088801066CC808267EC295938471C864F011C8D9C7BFC8F08E88400140001A00009080068000 340000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-methylphenyl)amino]-4-oxidanyl-anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-hydroxy-4-(p-toluidino)-9,10-anthraquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H15NO3/c1-12-6-8-13(9-7-12)22-16-10-11-17(23)1 9-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,22-23H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LJFWQNJLLOFIJK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 55, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "329.10519334" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H15NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "329.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 664, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "329.10519334" } }, count { heavy-atom 25, 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 } } }