PC-Compounds ::= { { id { id cid 70407771 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37, 38, 38, 38, 41, 41, 42, 42 }, aid2 { 25, 26, 31, 63, 32, 64, 39, 40, 41, 71, 42, 72, 43, 73, 44, 74, 43, 44, 21, 29, 47, 22, 30, 48, 33, 39, 59, 34, 40, 60, 37, 43, 69, 38, 44, 70, 20, 21, 25, 22, 26, 27, 28, 24, 25, 31, 26, 32, 28, 45, 46, 33, 49, 50, 34, 51, 52, 35, 36, 53, 54, 55, 56, 36, 57, 58, 39, 41, 61, 40, 42, 62, 65, 66, 67, 68 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, 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 } }, stereo { tetrahedral { center 37, above 17, top 41, bottom 39, below 61, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 18, top 42, bottom 40, below 62, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 4666, 10, -3 }, { 4666, 10, -3 }, { 29176, 10, -4 }, { 29176, 10, -4 }, { 72399, 10, -4 }, { 72399, 10, -4 }, { 107038, 10, -4 }, { 107038, 10, -4 }, { 98089, 10, -4 }, { 98089, 10, -4 }, { 106922, 10, -4 }, { 106922, 10, -4 }, { 64144, 10, -4 }, { 64144, 10, -4 }, { 81232, 10, -4 }, { 81232, 10, -4 }, { 89603, 10, -4 }, { 89603, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 6426, 10, -3 }, { 6426, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 73321, 10, -4 }, { 73321, 10, -4 }, { 72746, 10, -4 }, { 72746, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 72631, 10, -4 }, { 72631, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89719, 10, -4 }, { 89719, 10, -4 }, { 81117, 10, -4 }, { 81117, 10, -4 }, { 98436, 10, -4 }, { 98436, 10, -4 }, { 98205, 10, -4 }, { 98205, 10, -4 }, { 78678, 10, -4 }, { 78678, 10, -4 }, { 5874, 10, -3 }, { 5874, 10, -3 }, { 74934, 10, -4 }, { 78839, 10, -4 }, { 78839, 10, -4 }, { 74934, 10, -4 }, { 70443, 10, -4 }, { 66538, 10, -4 }, { 66538, 10, -4 }, { 70443, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 86637, 10, -4 }, { 86637, 10, -4 }, { 95052, 10, -4 }, { 95052, 10, -4 }, { 23843, 10, -4 }, { 23843, 10, -4 }, { 94506, 10, -4 }, { 102476, 10, -4 }, { 102476, 10, -4 }, { 94506, 10, -4 }, { 84198, 10, -4 }, { 84198, 10, -4 }, { 112443, 10, -4 }, { 112443, 10, -4 }, { 103422, 10, -4 }, { 103422, 10, -4 } }, y { { 2, 10, 0 }, { -2, 10, 0 }, { 20346, 10, -4 }, { -20346, 10, -4 }, { 55444, 10, -4 }, { -55444, 10, -4 }, { 55844, 10, -4 }, { -55844, 10, -4 }, { 80742, 10, -4 }, { -80742, 10, -4 }, { 65844, 10, -4 }, { -65844, 10, -4 }, { 20346, 10, -4 }, { -20346, 10, -4 }, { 40545, 10, -4 }, { -40545, 10, -4 }, { 65643, 10, -4 }, { -65643, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 10347, 10, -4 }, { -10347, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5208, 10, -4 }, { -5208, 10, -4 }, { 25446, 10, -4 }, { -25446, 10, -4 }, { 10347, 10, -4 }, { -10347, 10, -4 }, { 35445, 10, -4 }, { -35445, 10, -4 }, { 5208, 10, -4 }, { -5208, 10, -4 }, { 55644, 10, -4 }, { -55644, 10, -4 }, { 50544, 10, -4 }, { -50544, 10, -4 }, { 50744, 10, -4 }, { -50744, 10, -4 }, { 70743, 10, -4 }, { -70743, 10, -4 }, { 8329, 10, -4 }, { -8329, 10, -4 }, { 23384, 10, -4 }, { -23384, 10, -4 }, { 19645, 10, -4 }, { 26593, 10, -4 }, { -26593, 10, -4 }, { -19645, 10, -4 }, { 41246, 10, -4 }, { 34298, 10, -4 }, { -34298, 10, -4 }, { -41246, 10, -4 }, { 8329, 10, -4 }, { -8329, 10, -4 }, { 37507, 10, -4 }, { -37507, 10, -4 }, { 58806, 10, -4 }, { -58806, 10, -4 }, { 23508, 10, -4 }, { -23508, 10, -4 }, { 45949, 10, -4 }, { 46041, 10, -4 }, { -46041, 10, -4 }, { -45949, 10, -4 }, { 68681, 10, -4 }, { -68681, 10, -4 }, { 52807, 10, -4 }, { -52807, 10, -4 }, { 83904, 10, -4 }, { -83904, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down }, aid1 { 19, 19, 20, 21, 22, 23, 23, 24, 27, 31, 32, 35, 37, 38 }, aid2 { 20, 21, 22, 27, 28, 24, 31, 32, 28, 35, 36, 36, 17, 18 } } } } } }, 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 { 996, 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 14 }, { 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 14 }, { 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 '00000371E07BBC000000000000000000000000000000000000003060 C0000000000000C14000001E00100800000C2CE1980630CE82C002008802A55258008200002522 000888818E6CC90A763EC294B39471C866F611D8D947DFD8F38E81008140001A00008201068000 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 "[(1S)-2-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxy-propan oyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthryl]amino]ethylamino]-1-( hydroxymethyl)-2-oxo-ethyl]carbamic acid" }, { 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 "[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxy-1-oxop ropyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthracenyl]amino]ethylamin o]-3-hydroxy-1-oxopropan-2-yl]carbamic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3- hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amin o]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropano yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]- 3-hydroxy-1-oxopropan-2-yl]carbamic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-oxidanyl-propa noyl]amino]ethylamino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-1-yl ]amino]ethylamino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(1S)-2-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxy-propan oyl]amino]ethylamino]-5,8-dihydroxy-9,10-diketo-1-anthryl]amino]ethylamino]-2- keto-1-methylol-ethyl]carbamic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H30N6O12/c33-9-13(31-25(41)42)23(39)29-7-5-27- 11-1-2-12(28-6-8-30-24(40)14(10-34)32-26(43)44)18-17(11)21(37)19-15(35)3-4-16( 36)20(19)22(18)38/h1-4,13-14,27-28,31-36H,5-10H2,(H,29,39)(H,30,40)(H,41,42)(H ,43,44)/t13-,14-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GVKCNMOPSPSDCW-KBPBESRZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -6, 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 "618.19217041" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H30N6O12" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "618.5" }, { 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(=C1NCCNC(=O)C(CO)NC(=O)O)C(=O)C3=C(C=CC(=C3C2=O )O)O)NCCNC(=O)C(CO)NC(=O)O" }, { 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(=C1NCCNC(=O)[C@H](CO)NC(=O)O)C(=O)C3=C(C=CC(=C3 C2=O)O)O)NCCNC(=O)[C@H](CO)NC(=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 { 296, 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 "618.19217041" } }, count { heavy-atom 44, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }