PC-Compounds ::= { { id { id cid 70552703 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 14, 17, 23, 58, 24, 59, 12, 21, 22, 10, 13, 35, 11, 20, 38, 9, 10, 14, 11, 17, 18, 19, 13, 31, 32, 33, 34, 15, 16, 23, 17, 24, 19, 36, 37, 25, 26, 39, 27, 40, 41, 28, 42, 43, 29, 30, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 30, 56, 57 }, order { double, double, 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, double, 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, 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 }, conformers { { x { { 4666, 10, -3 }, { 4666, 10, -3 }, { 29176, 10, -4 }, { 29176, 10, -4 }, { 81232, 10, -4 }, { 64144, 10, -4 }, { 64144, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 6426, 10, -3 }, { 6426, 10, -3 }, { 72631, 10, -4 }, { 72746, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 73321, 10, -4 }, { 73321, 10, -4 }, { 72746, 10, -4 }, { 81117, 10, -4 }, { 8995, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 72631, 10, -4 }, { 81464, 10, -4 }, { 89719, 10, -4 }, { 98552, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 66538, 10, -4 }, { 70443, 10, -4 }, { 78839, 10, -4 }, { 74934, 10, -4 }, { 5874, 10, -3 }, { 78678, 10, -4 }, { 78678, 10, -4 }, { 5874, 10, -3 }, { 67341, 10, -4 }, { 75024, 10, -4 }, { 78929, 10, -4 }, { 9399, 10, -3 }, { 8602, 10, -3 }, { 7883, 10, -3 }, { 72559, 10, -4 }, { 66431, 10, -4 }, { 78426, 10, -4 }, { 86869, 10, -4 }, { 84501, 10, -4 }, { 86557, 10, -4 }, { 95052, 10, -4 }, { 92881, 10, -4 }, { 9539, 10, -3 }, { 103885, 10, -4 }, { 101714, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 23843, 10, -4 }, { 23843, 10, -4 } }, y { { -9901, 10, -4 }, { 301, 10, -2 }, { -10246, 10, -4 }, { 30445, 10, -4 }, { -30445, 10, -4 }, { -10246, 10, -4 }, { 30445, 10, -4 }, { 5099, 10, -4 }, { 15099, 10, -4 }, { -247, 10, -4 }, { 20446, 10, -4 }, { -25346, 10, -4 }, { -15346, 10, -4 }, { 99, 10, -4 }, { 5099, 10, -4 }, { 15099, 10, -4 }, { 201, 10, -2 }, { 4891, 10, -4 }, { 15308, 10, -4 }, { 35545, 10, -4 }, { -40445, 10, -4 }, { -25546, 10, -4 }, { -247, 10, -4 }, { 20446, 10, -4 }, { 45545, 10, -4 }, { 30646, 10, -4 }, { -45545, 10, -4 }, { -30646, 10, -4 }, { 4891, 10, -4 }, { 15308, 10, -4 }, { -24198, 10, -4 }, { -31147, 10, -4 }, { -16493, 10, -4 }, { -9545, 10, -4 }, { -13284, 10, -4 }, { 1771, 10, -4 }, { 18428, 10, -4 }, { 33483, 10, -4 }, { 38583, 10, -4 }, { -39298, 10, -4 }, { -46246, 10, -4 }, { -20843, 10, -4 }, { -20751, 10, -4 }, { 45616, 10, -4 }, { 51744, 10, -4 }, { 45473, 10, -4 }, { 25241, 10, -4 }, { 27608, 10, -4 }, { 3605, 10, -3 }, { -50878, 10, -4 }, { -48706, 10, -4 }, { -40211, 10, -4 }, { -35979, 10, -4 }, { -33808, 10, -4 }, { -25312, 10, -4 }, { 1771, 10, -4 }, { 18428, 10, -4 }, { -13408, 10, -4 }, { 33607, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 10, 11, 15, 15, 16, 18, 23, 24, 29 }, aid2 { 9, 10, 11, 18, 19, 16, 23, 24, 19, 29, 30, 30 } } } } } }, 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 { 609, 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 7 }, { 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 4 }, { 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 8 }, { 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 '00000371E07B38000000000000000000000000000000000000003060 C0000000000000C14000001E00100800000C2CC1980432C683C002008802A45240008200002522 000888810E6CC808663EC294939471C864F011C8D947DFD8F38E81008140001A00008201068000 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-[2-(diethylamino)ethylamino]-5,8-dihydroxy-4-(isopropyla mino)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-[2-(diethylamino)ethylamino]-5,8-dihydroxy-4-(propan-2-y lamino)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-[2-(diethylamino)ethylamino]-5,8-dihydroxy-4-(propan-2-y lamino)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-[2-(diethylamino)ethylamino]-5,8-dihydroxy-4-(propan-2-y lamino)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-[2-(diethylamino)ethylamino]-5,8-bis(oxidanyl)-4-(propan -2-ylamino)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-[2-(diethylamino)ethylamino]-5,8-dihydroxy-4-(isopropyla mino)-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/C23H29N3O4/c1-5-26(6-2)12-11-24-14-7-8-15(25-13(3 )4)19-18(14)22(29)20-16(27)9-10-17(28)21(20)23(19)30/h7-10,13,24-25,27-28H,5-6 ,11-12H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RHKKQULMXZCZNR-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 { 48, 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 "411.21580641" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H29N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN(CC)CCNC1=C2C(=C(C=C1)NC(C)C)C(=O)C3=C(C=CC(=C3C2=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 "CCN(CC)CCNC1=C2C(=C(C=C1)NC(C)C)C(=O)C3=C(C=CC(=C3C2=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 { 102, 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 "411.21580641" } }, count { heavy-atom 30, 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 } } }