PC-Compounds ::= { { id { id cid 70536792 }, 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 }, element { o, o, o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 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, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 27, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35 }, aid2 { 15, 17, 21, 24, 28, 63, 30, 64, 35, 67, 11, 12, 15, 14, 18, 48, 20, 27, 51, 29, 33, 58, 13, 36, 37, 14, 38, 39, 17, 40, 41, 42, 43, 44, 45, 18, 19, 21, 46, 47, 25, 20, 24, 26, 22, 23, 28, 24, 30, 26, 49, 50, 29, 52, 53, 31, 54, 55, 32, 32, 56, 57, 34, 59, 60, 35, 61, 62, 65, 66 }, order { 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, double, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 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 }, conformers { { x { { 98552, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 29176, 10, -4 }, { 29176, 10, -4 }, { 98205, 10, -4 }, { 81232, 10, -4 }, { 64144, 10, -4 }, { 64144, 10, -4 }, { 81232, 10, -4 }, { 81117, 10, -4 }, { 72631, 10, -4 }, { 89719, 10, -4 }, { 72746, 10, -4 }, { 8995, 10, -3 }, { 55321, 10, -4 }, { 98436, 10, -4 }, { 6426, 10, -3 }, { 55321, 10, -4 }, { 6426, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 73321, 10, -4 }, { 73321, 10, -4 }, { 72746, 10, -4 }, { 29061, 10, -4 }, { 72631, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81117, 10, -4 }, { 89719, 10, -4 }, { 89603, 10, -4 }, { 78929, 10, -4 }, { 75024, 10, -4 }, { 70443, 10, -4 }, { 66538, 10, -4 }, { 93649, 10, -4 }, { 85679, 10, -4 }, { 74934, 10, -4 }, { 78839, 10, -4 }, { 8602, 10, -3 }, { 9399, 10, -3 }, { 104554, 10, -4 }, { 100489, 10, -4 }, { 5874, 10, -3 }, { 78678, 10, -4 }, { 78678, 10, -4 }, { 5874, 10, -3 }, { 78839, 10, -4 }, { 74934, 10, -4 }, { 66538, 10, -4 }, { 70443, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 86637, 10, -4 }, { 75024, 10, -4 }, { 78929, 10, -4 }, { 95812, 10, -4 }, { 91906, 10, -4 }, { 23843, 10, -4 }, { 23843, 10, -4 }, { 8351, 10, -3 }, { 87415, 10, -4 }, { 98133, 10, -4 } }, y { { 51394, 10, -4 }, { 30649, 10, -4 }, { -9351, 10, -4 }, { 30995, 10, -4 }, { -9697, 10, -4 }, { -60094, 10, -4 }, { 51194, 10, -4 }, { 30995, 10, -4 }, { -9697, 10, -4 }, { -29896, 10, -4 }, { 61194, 10, -4 }, { 46094, 10, -4 }, { 66293, 10, -4 }, { 36095, 10, -4 }, { 46295, 10, -4 }, { 15649, 10, -4 }, { 61394, 10, -4 }, { 20996, 10, -4 }, { 5649, 10, -4 }, { 303, 10, -4 }, { 20649, 10, -4 }, { 15649, 10, -4 }, { 5649, 10, -4 }, { 649, 10, -4 }, { 15858, 10, -4 }, { 5441, 10, -4 }, { -14796, 10, -4 }, { 20996, 10, -4 }, { -24796, 10, -4 }, { 303, 10, -4 }, { 15858, 10, -4 }, { 5441, 10, -4 }, { -39895, 10, -4 }, { -44995, 10, -4 }, { -54994, 10, -4 }, { 66995, 10, -4 }, { 60046, 10, -4 }, { 51896, 10, -4 }, { 44947, 10, -4 }, { 71089, 10, -4 }, { 70996, 10, -4 }, { 30294, 10, -4 }, { 37242, 10, -4 }, { 41499, 10, -4 }, { 41592, 10, -4 }, { 60388, 10, -4 }, { 67244, 10, -4 }, { 34033, 10, -4 }, { 18978, 10, -4 }, { 2321, 10, -4 }, { -12734, 10, -4 }, { -15944, 10, -4 }, { -8995, 10, -4 }, { -23649, 10, -4 }, { -30597, 10, -4 }, { 18978, 10, -4 }, { 2321, 10, -4 }, { -26858, 10, -4 }, { -38748, 10, -4 }, { -45696, 10, -4 }, { -46142, 10, -4 }, { -39194, 10, -4 }, { 34157, 10, -4 }, { -12858, 10, -4 }, { -53847, 10, -4 }, { -60795, 10, -4 }, { -66293, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 18, 19, 20, 22, 22, 23, 25, 28, 30, 31 }, aid2 { 18, 19, 25, 20, 26, 23, 28, 30, 26, 31, 32, 32 } } } } } }, 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 { 711, 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 10 }, { 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 11 }, { 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 '00000371F07BB8000000000000000000000000000000000000003C60 C1000000000000C14000001E00100800000C0CE1980630C683C006008802A45240008200002522 000888810E6CC808763EC294939C71C866F011C8D947DFD8F38E81008140001A00008201068000 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-dihydroxy-5-[2-(3-hydroxypropylamino)ethylamino]-8-[2- (1,3-oxazinan-3-yl)ethylamino]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-[2-(3-hydroxypropylamino)ethylamino]-8-[2- (1,3-oxazinan-3-yl)ethylamino]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-[2-(3-hydroxypropylamino)ethylamino]-8-[2- (1,3-oxazinan-3-yl)ethylamino]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-[2-(3-hydroxypropylamino)ethylamino]-8-[2- (1,3-oxazinan-3-yl)ethylamino]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-(1,3-oxazinan-3-yl)ethylamino]-5,8-bis(oxidanyl)-4-[2 -(3-oxidanylpropylamino)ethylamino]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-dihydroxy-5-[2-(3-hydroxypropylamino)ethylamino]-8-[2- (1,3-oxazinan-3-yl)ethylamino]-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/C25H32N4O6/c30-13-1-7-26-8-9-27-16-3-4-17(28-10-1 2-29-11-2-14-35-15-29)21-20(16)24(33)22-18(31)5-6-19(32)23(22)25(21)34/h3-6,26 -28,30-32H,1-2,7-15H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JKIKIHZXODDDGI-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 { 26, 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 "484.23218475" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H32N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "484.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN(COC1)CCNC2=C3C(=C(C=C2)NCCNCCCO)C(=O)C4=C(C=CC(=C4C3= 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 "C1CN(COC1)CCNC2=C3C(=C(C=C2)NCCNCCCO)C(=O)C4=C(C=CC(=C4C3= 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 { 143, 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 "484.23218475" } }, count { heavy-atom 35, 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 } } }