PC-Compounds ::= { { id { id cid 67597481 }, 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 }, element { cl, cl, o, o, o, o, o, o, o, o, 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, 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, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42 }, aid2 { 85, 86, 22, 23, 28, 70, 29, 71, 41, 82, 42, 83, 43, 84, 43, 18, 26, 46, 19, 27, 47, 30, 37, 58, 31, 38, 59, 40, 80, 81, 17, 18, 22, 19, 23, 24, 25, 21, 22, 28, 23, 29, 25, 44, 45, 30, 48, 49, 31, 50, 51, 32, 33, 52, 53, 54, 55, 33, 56, 57, 35, 36, 60, 61, 39, 62, 63, 40, 64, 65, 41, 66, 67, 42, 68, 69, 43, 72, 73, 74, 75, 76, 77, 78, 79 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, 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 }, conformers { { x { { 3068, 10, -3 }, { 127143, 10, -4 }, { 123576, 10, -4 }, { 123576, 10, -4 }, { 106092, 10, -4 }, { 106092, 10, -4 }, { 166519, 10, -4 }, { 166519, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 14106, 10, -3 }, { 14106, 10, -3 }, { 158149, 10, -4 }, { 158149, 10, -4 }, { 65991, 10, -4 }, { 132237, 10, -4 }, { 132237, 10, -4 }, { 141176, 10, -4 }, { 141176, 10, -4 }, { 114916, 10, -4 }, { 114916, 10, -4 }, { 123576, 10, -4 }, { 123576, 10, -4 }, { 150237, 10, -4 }, { 150237, 10, -4 }, { 149662, 10, -4 }, { 149662, 10, -4 }, { 105977, 10, -4 }, { 105977, 10, -4 }, { 149547, 10, -4 }, { 149547, 10, -4 }, { 96916, 10, -4 }, { 96916, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 158033, 10, -4 }, { 158033, 10, -4 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 166635, 10, -4 }, { 166635, 10, -4 }, { 1403, 10, -3 }, { 155594, 10, -4 }, { 155594, 10, -4 }, { 135656, 10, -4 }, { 135656, 10, -4 }, { 155755, 10, -4 }, { 15185, 10, -3 }, { 15185, 10, -3 }, { 155755, 10, -4 }, { 143454, 10, -4 }, { 147359, 10, -4 }, { 147359, 10, -4 }, { 143454, 10, -4 }, { 91559, 10, -4 }, { 91559, 10, -4 }, { 163553, 10, -4 }, { 163553, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 15194, 10, -3 }, { 155845, 10, -4 }, { 155845, 10, -4 }, { 15194, 10, -3 }, { 100759, 10, -4 }, { 100759, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 172728, 10, -4 }, { 168823, 10, -4 }, { 168823, 10, -4 }, { 172728, 10, -4 }, { 7136, 10, -3 }, { 65991, 10, -4 }, { 171852, 10, -4 }, { 171852, 10, -4 }, { 0, 10, 0 }, { 4068, 10, -3 }, { 137143, 10, -4 } }, y { { 5893, 10, -3 }, { 0, 10, 0 }, { 74053, 10, -4 }, { 114053, 10, -4 }, { 73707, 10, -4 }, { 114399, 10, -4 }, { 2841, 10, -3 }, { 159696, 10, -4 }, { 99178, 10, -4 }, { 84178, 10, -4 }, { 73707, 10, -4 }, { 114399, 10, -4 }, { 53508, 10, -4 }, { 134598, 10, -4 }, { 94178, 10, -4 }, { 89053, 10, -4 }, { 99053, 10, -4 }, { 83706, 10, -4 }, { 1044, 10, -2 }, { 89053, 10, -4 }, { 99053, 10, -4 }, { 84053, 10, -4 }, { 104053, 10, -4 }, { 88845, 10, -4 }, { 99261, 10, -4 }, { 68607, 10, -4 }, { 119499, 10, -4 }, { 83706, 10, -4 }, { 1044, 10, -2 }, { 58608, 10, -4 }, { 129498, 10, -4 }, { 88845, 10, -4 }, { 99261, 10, -4 }, { 99178, 10, -4 }, { 94178, 10, -4 }, { 94178, 10, -4 }, { 43509, 10, -4 }, { 144597, 10, -4 }, { 99178, 10, -4 }, { 99178, 10, -4 }, { 38409, 10, -4 }, { 149697, 10, -4 }, { 94178, 10, -4 }, { 85724, 10, -4 }, { 102382, 10, -4 }, { 70669, 10, -4 }, { 117437, 10, -4 }, { 6746, 10, -3 }, { 74408, 10, -4 }, { 113698, 10, -4 }, { 120646, 10, -4 }, { 59755, 10, -4 }, { 52807, 10, -4 }, { 135299, 10, -4 }, { 128351, 10, -4 }, { 85724, 10, -4 }, { 102382, 10, -4 }, { 56546, 10, -4 }, { 13156, 10, -3 }, { 103928, 10, -4 }, { 103928, 10, -4 }, { 89429, 10, -4 }, { 89429, 10, -4 }, { 89429, 10, -4 }, { 89429, 10, -4 }, { 44656, 10, -4 }, { 37708, 10, -4 }, { 150398, 10, -4 }, { 14345, 10, -3 }, { 70545, 10, -4 }, { 117561, 10, -4 }, { 103928, 10, -4 }, { 103928, 10, -4 }, { 103928, 10, -4 }, { 103928, 10, -4 }, { 37262, 10, -4 }, { 4421, 10, -3 }, { 143896, 10, -4 }, { 150844, 10, -4 }, { 97278, 10, -4 }, { 87978, 10, -4 }, { 25248, 10, -4 }, { 162858, 10, -4 }, { 96078, 10, -4 }, { 5893, 10, -3 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 18, 19, 20, 20, 21, 24, 28, 29, 32 }, aid2 { 17, 18, 19, 24, 25, 21, 28, 29, 25, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 654, 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 13 }, { 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 12 }, { 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 17 }, { 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 '00000371F07BBC000600000000000000000000000000000000003060 C0000000000000C14000001E00100800000C0CE1980630CE82C002008802A4D248008200002522 000888810E6CC80A763EC294939471C864F011D8D947DFD8F38E81008140001A00008201068000 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 "6-aminohexanoic acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-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 "6-aminohexanoic acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-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 "6-aminohexanoic acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-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 "6-aminohexanoic acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-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 "6-azanylhexanoic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)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 "6-aminohexanoic acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquin one;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.C6H13NO2.2ClH/c27-11-9-23-5-7-25-13-1- 2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;7-5-3 -1-2-4-6(8)9;;/h1-4,23-30H,5-12H2;1-5,7H2,(H,8,9);2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JVDQVYGFSBDSFA-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 "647.2488687" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C28H43Cl2N5O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "648.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.C (CCC(=O)O)CCN.Cl.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(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.C (CCC(=O)O)CCN.Cl.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 { 227, 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 "647.2488687" } }, count { heavy-atom 43, 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 } } }