PC-Compounds ::= { { id { id cid 70519920 }, 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 }, element { cl, cl, 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, 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, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 17, 19, 19, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34 }, aid2 { 63, 64, 18, 20, 26, 55, 27, 56, 33, 61, 34, 62, 14, 23, 35, 16, 24, 40, 25, 31, 49, 28, 32, 50, 14, 15, 18, 16, 20, 21, 22, 18, 19, 26, 20, 27, 22, 36, 37, 25, 38, 39, 28, 41, 42, 43, 44, 29, 30, 45, 46, 30, 47, 48, 33, 51, 52, 34, 53, 54, 57, 58, 59, 60 }, 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, double, single, double, single, single, single, single, single, double, single, double, double, 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, 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 }, conformers { { x { { 57331, 10, -4 }, { 57331, 10, -4 }, { 32018, 10, -4 }, { 32018, 10, -4 }, { 14534, 10, -4 }, { 14534, 10, -4 }, { 7496, 10, -3 }, { 11928, 10, -3 }, { 49502, 10, -4 }, { 67319, 10, -4 }, { 6659, 10, -3 }, { 93319, 10, -4 }, { 40678, 10, -4 }, { 49617, 10, -4 }, { 40678, 10, -4 }, { 58678, 10, -4 }, { 23358, 10, -4 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 32018, 10, -4 }, { 49617, 10, -4 }, { 58678, 10, -4 }, { 58104, 10, -4 }, { 75998, 10, -4 }, { 57988, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 84639, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 66474, 10, -4 }, { 10196, 10, -3 }, { 75076, 10, -4 }, { 110639, 10, -4 }, { 44097, 10, -4 }, { 49546, 10, -4 }, { 64035, 10, -4 }, { 60291, 10, -4 }, { 64197, 10, -4 }, { 67295, 10, -4 }, { 72032, 10, -4 }, { 80002, 10, -4 }, { 558, 10, -2 }, { 51895, 10, -4 }, { 88606, 10, -4 }, { 80636, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 71995, 10, -4 }, { 93343, 10, -4 }, { 64286, 10, -4 }, { 60381, 10, -4 }, { 105927, 10, -4 }, { 97956, 10, -4 }, { 9201, 10, -4 }, { 9201, 10, -4 }, { 77264, 10, -4 }, { 81169, 10, -4 }, { 106672, 10, -4 }, { 114643, 10, -4 }, { 80294, 10, -4 }, { 124661, 10, -4 }, { 67331, 10, -4 }, { 67331, 10, -4 } }, y { { 0, 10, 0 }, { 25306, 10, -4 }, { 9412, 10, -3 }, { 5412, 10, -3 }, { 94466, 10, -4 }, { 53774, 10, -4 }, { 139763, 10, -4 }, { 84562, 10, -4 }, { 94466, 10, -4 }, { 84362, 10, -4 }, { 114665, 10, -4 }, { 79462, 10, -4 }, { 7912, 10, -3 }, { 84467, 10, -4 }, { 6912, 10, -3 }, { 79328, 10, -4 }, { 7912, 10, -3 }, { 8412, 10, -3 }, { 6912, 10, -3 }, { 6412, 10, -3 }, { 63773, 10, -4 }, { 68912, 10, -4 }, { 99566, 10, -4 }, { 79395, 10, -4 }, { 109565, 10, -4 }, { 84467, 10, -4 }, { 63773, 10, -4 }, { 84428, 10, -4 }, { 79328, 10, -4 }, { 68912, 10, -4 }, { 124664, 10, -4 }, { 84495, 10, -4 }, { 129764, 10, -4 }, { 79528, 10, -4 }, { 97504, 10, -4 }, { 57574, 10, -4 }, { 65791, 10, -4 }, { 93765, 10, -4 }, { 100713, 10, -4 }, { 90562, 10, -4 }, { 7463, 10, -3 }, { 74661, 10, -4 }, { 115366, 10, -4 }, { 108418, 10, -4 }, { 89193, 10, -4 }, { 89162, 10, -4 }, { 82449, 10, -4 }, { 65791, 10, -4 }, { 111627, 10, -4 }, { 73262, 10, -4 }, { 130465, 10, -4 }, { 123517, 10, -4 }, { 8926, 10, -3 }, { 89229, 10, -4 }, { 97628, 10, -4 }, { 50612, 10, -4 }, { 123963, 10, -4 }, { 130911, 10, -4 }, { 74764, 10, -4 }, { 74794, 10, -4 }, { 142925, 10, -4 }, { 81483, 10, -4 }, { 0, 10, 0 }, { 25306, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 15, 16, 17, 17, 19, 21, 26, 27, 29 }, aid2 { 14, 15, 16, 21, 22, 19, 26, 27, 22, 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 { 623, 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 10 }, { 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 12 }, { 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 '00000371E07BB8000600000000000000000000000000000000003060 C0000000000000C14000001E00100800000C0CE1980630C682C002008802A45240008200002522 000888810E7CC80A763EC294939471C864F011D8D9C7DFD9F39E89000140001A00209200068000 340040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5,8-dihydroxy-1,2-bis[2-(2-hydroxyethylamino)ethylamino]an thracene-9,10-dione;dihydrochloride" }, { 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 "5,8-dihydroxy-1,2-bis[2-(2-hydroxyethylamino)ethylamino]an thracene-9,10-dione;dihydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5,8-dihydroxy-1,2-bis[2-(2-hydroxyethylamino)ethylamino]an thracene-9,10-dione;dihydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5,8-dihydroxy-1,2-bis[2-(2-hydroxyethylamino)ethylamino]an thracene-9,10-dione;dihydrochloride" }, { 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-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidany l)anthracene-9,10-dione;dihydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5,8-dihydroxy-1,2-bis[2-(2-hydroxyethylamino)ethylamino]-9 ,10-anthraquinone;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H28N4O6.2ClH/c27-11-9-23-5-7-25-14-2-1-13-17(2 0(14)26-8-6-24-10-12-28)22(32)19-16(30)4-3-15(29)18(19)21(13)31;;/h1-4,23-30H, 5-12H2;2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JVEHAEBVOHPZIU-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "516.1542401" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H30Cl2N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "517.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=C(C2=C1C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO)NCCNCCO.C l.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=C(C2=C1C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO)NCCNCCO.C l.Cl" }, { 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 { 163, 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 "516.1542401" } }, count { heavy-atom 34, 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 3, tautomers -1 } } }