PC-Compounds ::= { { id { id cid 70614992 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110 }, element { o, o, o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 34, 35, 35, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 42, 43, 43, 43, 44, 44, 44, 45, 45, 46, 47, 47, 47, 48, 48, 48 }, aid2 { 13, 87, 14, 88, 33, 34, 41, 109, 42, 110, 9, 21, 59, 10, 22, 60, 11, 15, 17, 12, 16, 18, 13, 49, 50, 14, 51, 52, 19, 53, 20, 54, 27, 55, 56, 28, 57, 58, 61, 62, 63, 64, 65, 66, 25, 67, 68, 26, 69, 70, 23, 29, 24, 30, 24, 33, 34, 31, 71, 72, 32, 73, 74, 75, 76, 77, 78, 79, 80, 30, 81, 82, 37, 83, 84, 38, 85, 86, 35, 36, 36, 41, 42, 39, 89, 90, 40, 91, 92, 43, 93, 94, 44, 95, 96, 45, 46, 47, 97, 98, 48, 99, 100, 46, 101, 102, 103, 104, 105, 106, 107, 108 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 11, bottom 15, below 17, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 16, below 18, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 19, below 53, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 20, below 54, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110 }, conformers { { x { { 72515, 10, -4 }, { 72515, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 29176, 10, -4 }, { 29176, 10, -4 }, { 64144, 10, -4 }, { 64144, 10, -4 }, { 72746, 10, -4 }, { 72746, 10, -4 }, { 81348, 10, -4 }, { 81348, 10, -4 }, { 81232, 10, -4 }, { 81232, 10, -4 }, { 67646, 10, -4 }, { 67646, 10, -4 }, { 77846, 10, -4 }, { 77846, 10, -4 }, { 89834, 10, -4 }, { 89834, 10, -4 }, { 6426, 10, -3 }, { 6426, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 89719, 10, -4 }, { 89719, 10, -4 }, { 57647, 10, -4 }, { 57647, 10, -4 }, { 73321, 10, -4 }, { 73321, 10, -4 }, { 98321, 10, -4 }, { 98321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 98205, 10, -4 }, { 98205, 10, -4 }, { 106807, 10, -4 }, { 106807, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 106691, 10, -4 }, { 106691, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 115293, 10, -4 }, { 115293, 10, -4 }, { 83536, 10, -4 }, { 87441, 10, -4 }, { 87441, 10, -4 }, { 83536, 10, -4 }, { 81161, 10, -4 }, { 81161, 10, -4 }, { 73448, 10, -4 }, { 66499, 10, -4 }, { 66499, 10, -4 }, { 73448, 10, -4 }, { 5874, 10, -3 }, { 5874, 10, -3 }, { 72513, 10, -4 }, { 81008, 10, -4 }, { 83179, 10, -4 }, { 83179, 10, -4 }, { 81008, 10, -4 }, { 72513, 10, -4 }, { 92022, 10, -4 }, { 95927, 10, -4 }, { 95927, 10, -4 }, { 92022, 10, -4 }, { 87531, 10, -4 }, { 83626, 10, -4 }, { 83626, 10, -4 }, { 87531, 10, -4 }, { 57575, 10, -4 }, { 51448, 10, -4 }, { 57719, 10, -4 }, { 57719, 10, -4 }, { 51448, 10, -4 }, { 57575, 10, -4 }, { 78678, 10, -4 }, { 78678, 10, -4 }, { 100508, 10, -4 }, { 104413, 10, -4 }, { 104413, 10, -4 }, { 100508, 10, -4 }, { 72443, 10, -4 }, { 72443, 10, -4 }, { 96017, 10, -4 }, { 92112, 10, -4 }, { 92112, 10, -4 }, { 96017, 10, -4 }, { 108995, 10, -4 }, { 1129, 10, -2 }, { 1129, 10, -2 }, { 108995, 10, -4 }, { 104503, 10, -4 }, { 100598, 10, -4 }, { 100598, 10, -4 }, { 104503, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 118455, 10, -4 }, { 120626, 10, -4 }, { 112131, 10, -4 }, { 112131, 10, -4 }, { 120626, 10, -4 }, { 118455, 10, -4 }, { 23843, 10, -4 }, { 23843, 10, -4 } }, y { { 45444, 10, -4 }, { -45444, 10, -4 }, { 2, 10, 0 }, { -2, 10, 0 }, { 20346, 10, -4 }, { -20346, 10, -4 }, { 20346, 10, -4 }, { -20346, 10, -4 }, { 25446, 10, -4 }, { -25446, 10, -4 }, { 30546, 10, -4 }, { -30546, 10, -4 }, { 40545, 10, -4 }, { -40545, 10, -4 }, { 34048, 10, -4 }, { -34048, 10, -4 }, { 16844, 10, -4 }, { -16844, 10, -4 }, { 45645, 10, -4 }, { -45645, 10, -4 }, { 10347, 10, -4 }, { -10347, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 55644, 10, -4 }, { -55644, 10, -4 }, { 33932, 10, -4 }, { -33932, 10, -4 }, { 5208, 10, -4 }, { -5208, 10, -4 }, { 60744, 10, -4 }, { -60744, 10, -4 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 70743, 10, -4 }, { -70743, 10, -4 }, { 75843, 10, -4 }, { -75843, 10, -4 }, { 10347, 10, -4 }, { -10347, 10, -4 }, { 85842, 10, -4 }, { -85842, 10, -4 }, { 5208, 10, -4 }, { -5208, 10, -4 }, { 90942, 10, -4 }, { -90942, 10, -4 }, { 24744, 10, -4 }, { 31693, 10, -4 }, { -31693, 10, -4 }, { -24744, 10, -4 }, { 46744, 10, -4 }, { -46744, 10, -4 }, { 36235, 10, -4 }, { 40141, 10, -4 }, { -40141, 10, -4 }, { -36235, 10, -4 }, { 23384, 10, -4 }, { -23384, 10, -4 }, { 13682, 10, -4 }, { 11511, 10, -4 }, { 20006, 10, -4 }, { -20006, 10, -4 }, { -11511, 10, -4 }, { -13682, 10, -4 }, { 39844, 10, -4 }, { 46792, 10, -4 }, { -46792, 10, -4 }, { -39844, 10, -4 }, { 61445, 10, -4 }, { 54497, 10, -4 }, { -54497, 10, -4 }, { -61445, 10, -4 }, { 40132, 10, -4 }, { 3386, 10, -3 }, { 27732, 10, -4 }, { -27732, 10, -4 }, { -3386, 10, -3 }, { -40132, 10, -4 }, { 8329, 10, -4 }, { -8329, 10, -4 }, { 54943, 10, -4 }, { 61891, 10, -4 }, { -61891, 10, -4 }, { -54943, 10, -4 }, { 51644, 10, -4 }, { -51644, 10, -4 }, { 76544, 10, -4 }, { 69596, 10, -4 }, { -69596, 10, -4 }, { -76544, 10, -4 }, { 70042, 10, -4 }, { 7699, 10, -3 }, { -7699, 10, -3 }, { -70042, 10, -4 }, { 91644, 10, -4 }, { 84695, 10, -4 }, { -84695, 10, -4 }, { -91644, 10, -4 }, { 8329, 10, -4 }, { -8329, 10, -4 }, { 85609, 10, -4 }, { 94104, 10, -4 }, { 96275, 10, -4 }, { -96275, 10, -4 }, { -94104, 10, -4 }, { -85609, 10, -4 }, { 23508, 10, -4 }, { -23508, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 13, 14, 21, 21, 22, 22, 23, 29, 35, 35, 36, 41, 42, 45 }, aid2 { 17, 18, 1, 2, 23, 29, 24, 30, 24, 30, 36, 41, 42, 45, 46, 46 } } } } } }, 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 { 903, 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 8 }, { 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 6 }, { 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 22 }, { 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 '00000371F07F38000000000000000000000000000000000000003060 C0000000000000C14000001E00100800000C9CA1980232C682C002008802A45240008200002522 00088801066CC808363EC294938471C866F011C8D947DFD8F38E81008140001A00008201068000 340000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,4-bis[(1-ethyl-3-hydroxy-1-methyl-decyl)amino]-5,8-dihyd roxy-anthracene-9,10-dione" }, { 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 "1,4-dihydroxy-5,8-bis[(5-hydroxy-3-methyldodecan-3-yl)amin o]anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,4-dihydroxy-5,8-bis[(5-hydroxy-3-methyldodecan-3-yl)amin o]anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,4-dihydroxy-5,8-bis[(5-hydroxy-3-methyldodecan-3-yl)amin o]anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,4-bis[(3-methyl-5-oxidanyl-dodecan-3-yl)amino]-5,8-bis(o xidanyl)anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,4-bis[(1-ethyl-3-hydroxy-1-methyl-decyl)amino]-5,8-dihyd roxy-9,10-anthraquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C40H62N2O6/c1-7-11-13-15-17-19-27(43)25-39(5,9-3) 41-29-21-22-30(42-40(6,10-4)26-28(44)20-18-16-14-12-8-2)34-33(29)37(47)35-31(4 5)23-24-32(46)36(35)38(34)48/h21-24,27-28,41-46H,7-20,25-26H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GQPRQRPGYXKLJR-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 { 129, 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 "666.46078770" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C40H62N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "666.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCC(CC(C)(CC)NC1=C2C(=C(C=C1)NC(C)(CC)CC(CCCCCCC)O)C( =O)C3=C(C=CC(=C3C2=O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCC(CC(C)(CC)NC1=C2C(=C(C=C1)NC(C)(CC)CC(CCCCCCC)O)C( =O)C3=C(C=CC(=C3C2=O)O)O)O" }, { 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 { 139, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "666.46078770" } }, count { heavy-atom 48, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }