PC-Compounds ::= { { id { id cid 70560006 }, 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 }, element { cl, cl, cl, o, o, o, o, o, o, o, o, o, o, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 37, 37, 37, 38, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 45, 45, 45, 46, 46, 46, 47, 48, 49, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 57, 57, 58, 58, 58, 59, 59, 60, 60 }, aid2 { 106, 107, 108, 33, 34, 35, 36, 47, 96, 48, 97, 49, 98, 50, 99, 59, 104, 60, 105, 25, 37, 65, 26, 38, 66, 39, 40, 75, 27, 45, 76, 28, 46, 77, 51, 57, 90, 52, 58, 91, 23, 25, 33, 24, 26, 34, 27, 35, 28, 36, 41, 42, 43, 44, 31, 33, 47, 32, 34, 48, 35, 49, 36, 50, 39, 61, 62, 40, 63, 64, 67, 68, 69, 70, 43, 71, 44, 72, 73, 74, 51, 78, 79, 52, 80, 81, 53, 54, 55, 56, 82, 83, 84, 85, 55, 86, 56, 87, 88, 89, 59, 92, 93, 60, 94, 95, 100, 101, 102, 103 }, order { single, single, single, double, double, 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, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, 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, single, double, single, double, single, 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, 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 }, conformers { { x { { 187393, 10, -4 }, { 187393, 10, -4 }, { 187393, 10, -4 }, { 32018, 10, -4 }, { 66166, 10, -4 }, { 32018, 10, -4 }, { 100335, 10, -4 }, { 14534, 10, -4 }, { 56781, 10, -4 }, { 14534, 10, -4 }, { 91541, 10, -4 }, { 7496, 10, -3 }, { 161651, 10, -4 }, { 49502, 10, -4 }, { 7496, 10, -3 }, { 6659, 10, -3 }, { 49502, 10, -4 }, { 109721, 10, -4 }, { 6659, 10, -3 }, { 135859, 10, -4 }, { 40678, 10, -4 }, { 83482, 10, -4 }, { 40678, 10, -4 }, { 92024, 10, -4 }, { 49617, 10, -4 }, { 83562, 10, -4 }, { 49617, 10, -4 }, { 101239, 10, -4 }, { 23358, 10, -4 }, { 74477, 10, -4 }, { 23358, 10, -4 }, { 8302, 10, -3 }, { 32018, 10, -4 }, { 74708, 10, -4 }, { 32018, 10, -4 }, { 91793, 10, -4 }, { 58104, 10, -4 }, { 75076, 10, -4 }, { 57988, 10, -4 }, { 66474, 10, -4 }, { 58678, 10, -4 }, { 92662, 10, -4 }, { 58678, 10, -4 }, { 10156, 10, -3 }, { 58104, 10, -4 }, { 118549, 10, -4 }, { 14418, 10, -4 }, { 65262, 10, -4 }, { 14418, 10, -4 }, { 82939, 10, -4 }, { 57988, 10, -4 }, { 127031, 10, -4 }, { 5357, 10, -4 }, { 64941, 10, -4 }, { 5357, 10, -4 }, { 73839, 10, -4 }, { 66474, 10, -4 }, { 144341, 10, -4 }, { 75076, 10, -4 }, { 153169, 10, -4 }, { 60291, 10, -4 }, { 64197, 10, -4 }, { 77264, 10, -4 }, { 81169, 10, -4 }, { 44097, 10, -4 }, { 69556, 10, -4 }, { 558, 10, -2 }, { 51895, 10, -4 }, { 64286, 10, -4 }, { 60381, 10, -4 }, { 64035, 10, -4 }, { 92782, 10, -4 }, { 64035, 10, -4 }, { 107011, 10, -4 }, { 71995, 10, -4 }, { 44097, 10, -4 }, { 109506, 10, -4 }, { 64197, 10, -4 }, { 60291, 10, -4 }, { 114731, 10, -4 }, { 122697, 10, -4 }, { 51895, 10, -4 }, { 558, 10, -2 }, { 130849, 10, -4 }, { 122883, 10, -4 }, { 0, 10, 0 }, { 5949, 10, -3 }, { 0, 10, 0 }, { 7372, 10, -3 }, { 71995, 10, -4 }, { 136074, 10, -4 }, { 60381, 10, -4 }, { 64286, 10, -4 }, { 148159, 10, -4 }, { 140193, 10, -4 }, { 9201, 10, -4 }, { 51307, 10, -4 }, { 9201, 10, -4 }, { 91469, 10, -4 }, { 81169, 10, -4 }, { 77264, 10, -4 }, { 149351, 10, -4 }, { 157317, 10, -4 }, { 80294, 10, -4 }, { 167125, 10, -4 }, { 197393, 10, -4 }, { 197393, 10, -4 }, { 197393, 10, -4 } }, y { { 67968, 10, -4 }, { 93304, 10, -4 }, { 118639, 10, -4 }, { 88805, 10, -4 }, { 149564, 10, -4 }, { 48805, 10, -4 }, { 17036, 10, -3 }, { 89151, 10, -4 }, { 164319, 10, -4 }, { 48459, 10, -4 }, { 185475, 10, -4 }, { 3162, 10, -4 }, { 157406, 10, -4 }, { 89151, 10, -4 }, { 134449, 10, -4 }, { 10935, 10, -3 }, { 48459, 10, -4 }, { 155604, 10, -4 }, { 2826, 10, -3 }, { 151508, 10, -4 }, { 73805, 10, -4 }, { 149964, 10, -4 }, { 63805, 10, -4 }, { 155163, 10, -4 }, { 79152, 10, -4 }, { 139548, 10, -4 }, { 58459, 10, -4 }, { 150307, 10, -4 }, { 73805, 10, -4 }, { 16476, 10, -3 }, { 63805, 10, -4 }, { 169959, 10, -4 }, { 78805, 10, -4 }, { 154763, 10, -4 }, { 58805, 10, -4 }, { 165161, 10, -4 }, { 94251, 10, -4 }, { 124449, 10, -4 }, { 10425, 10, -3 }, { 119349, 10, -4 }, { 74013, 10, -4 }, { 13448, 10, -3 }, { 63597, 10, -4 }, { 139895, 10, -4 }, { 4336, 10, -3 }, { 150907, 10, -4 }, { 79152, 10, -4 }, { 169617, 10, -4 }, { 58459, 10, -4 }, { 180375, 10, -4 }, { 3336, 10, -3 }, { 156205, 10, -4 }, { 74013, 10, -4 }, { 180028, 10, -4 }, { 63597, 10, -4 }, { 185443, 10, -4 }, { 18261, 10, -4 }, { 156806, 10, -4 }, { 13161, 10, -4 }, { 152109, 10, -4 }, { 8845, 10, -3 }, { 95398, 10, -4 }, { 118648, 10, -4 }, { 125596, 10, -4 }, { 92189, 10, -4 }, { 137486, 10, -4 }, { 110052, 10, -4 }, { 103103, 10, -4 }, { 125151, 10, -4 }, { 118202, 10, -4 }, { 77134, 10, -4 }, { 128281, 10, -4 }, { 60476, 10, -4 }, { 136941, 10, -4 }, { 106312, 10, -4 }, { 45422, 10, -4 }, { 1618, 10, -2 }, { 42212, 10, -4 }, { 49161, 10, -4 }, { 146023, 10, -4 }, { 146299, 10, -4 }, { 34507, 10, -4 }, { 27559, 10, -4 }, { 16109, 10, -3 }, { 160813, 10, -4 }, { 77134, 10, -4 }, { 182982, 10, -4 }, { 60476, 10, -4 }, { 191642, 10, -4 }, { 31298, 10, -4 }, { 145312, 10, -4 }, { 19408, 10, -4 }, { 1246, 10, -3 }, { 16169, 10, -3 }, { 161414, 10, -4 }, { 92313, 10, -4 }, { 167231, 10, -4 }, { 45297, 10, -4 }, { 191674, 10, -4 }, { 12014, 10, -4 }, { 18962, 10, -4 }, { 147224, 10, -4 }, { 1475, 10, -2 }, { 0, 10, 0 }, { 154494, 10, -4 }, { 67968, 10, -4 }, { 93304, 10, -4 }, { 118639, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 21, 22, 22, 23, 24, 25, 26, 27, 28, 29, 29, 30, 30, 31, 32, 41, 42, 47, 48, 49, 50, 53, 54 }, aid2 { 23, 25, 24, 26, 27, 28, 41, 42, 43, 44, 31, 47, 32, 48, 49, 50, 43, 44, 53, 54, 55, 56, 55, 56 } } } } } }, 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 { 127, 10, 1 } }, { 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 17 }, { 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 16 }, { 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 20 }, { 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 '00000371F07FBC000600000000000000000000000000000000003060 C1830000000000C15400001E00100800000C0CE1980630C682C002008802A45240008200002522 000888810E6CC80A763EC294939471C864F011D8D947DFD8F38E81008140001A00008201068000 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-[2-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylami no]-9,10-dioxo-1-anthryl]amino]ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hy droxyethylamino)ethylamino]anthracene-9,10-dione;trihydrochloride" }, { 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-[2-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylami no]-9,10-dioxo-1-anthracenyl]amino]ethylamino]ethylamino]-5,8-dihydroxy-4-[2-( 2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;trihydrochloride" }, { 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-[2-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylami no]-9,10-dioxoanthracen-1-yl]amino]ethylamino]ethylamino]-5,8-dihydroxy-4-[2-( 2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;trihydrochloride" }, { 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-[2-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylami no]-9,10-dioxoanthracen-1-yl]amino]ethylamino]ethylamino]-5,8-dihydroxy-4-[2-( 2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;trihydrochloride" }, { 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-[2-(2-hydroxyethylamino)ethylamino]-4-[2-[2-[[4-[2-(2-hy droxyethylamino)ethylamino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen -1-yl]amino]ethylamino]ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-dione;trih ydrochloride" }, { 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-[2-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylami no]-9,10-diketo-1-anthryl]amino]ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-h ydroxyethylamino)ethylamino]-9,10-anthraquinone;trihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C40H45N7O10.3ClH/c48-19-17-42-11-15-46-23-3-1-21( 29-31(23)39(56)35-27(52)7-5-25(50)33(35)37(29)54)44-13-9-41-10-14-45-22-2-4-24 (47-16-12-43-18-20-49)32-30(22)38(55)34-26(51)6-8-28(53)36(34)40(32)57;;;/h1-8 ,41-53H,9-20H2;3*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IZLQEERQUXGTKO-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "891.252824" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C40H48Cl3N7O10" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "893.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=C2C(=C1NCCNCCNC3=C4C(=C(C=C3)NCCNCCO)C(=O)C5=C(C=CC (=C5C4=O)O)O)C(=O)C6=C(C=CC(=C6C2=O)O)O)NCCNCCO.Cl.Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=C2C(=C1NCCNCCNC3=C4C(=C(C=C3)NCCNCCO)C(=O)C5=C(C=CC (=C5C4=O)O)O)C(=O)C6=C(C=CC(=C6C2=O)O)O)NCCNCCO.Cl.Cl.Cl" }, { 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 { 274, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "891.252824" } }, count { heavy-atom 60, 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 4, tautomers -1 } } }