PC-Compounds ::= { { id { id cid 104978 }, 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 }, element { cl, cl, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 38, 39, 39, 40, 40, 42, 43, 43, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 50, 51, 51, 51 }, aid2 { 36, 38, 25, 26, 23, 35, 40, 42, 37, 79, 41, 48, 80, 49, 81, 48, 49, 52, 82, 53, 83, 52, 53, 22, 31, 32, 39, 45, 46, 19, 20, 21, 24, 27, 25, 29, 26, 30, 23, 28, 24, 54, 33, 34, 28, 55, 56, 36, 57, 38, 58, 48, 59, 60, 49, 61, 62, 37, 63, 41, 64, 40, 65, 66, 37, 41, 42, 44, 67, 68, 43, 47, 69, 50, 70, 52, 71, 72, 53, 73, 74, 50, 51, 75, 76, 77, 78 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 90602, 10, -4 }, { 2, 10, 0 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 98602, 10, -4 }, { 90602, 10, -4 }, { 2, 10, 0 }, { 2932, 10, -3 }, { 72622, 10, -4 }, { 37981, 10, -4 }, { 55301, 10, -4 }, { 107263, 10, -4 }, { 81282, 10, -4 }, { 115923, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 98602, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 72901, 10, -4 }, { 37702, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 72901, 10, -4 }, { 37702, 10, -4 }, { 81282, 10, -4 }, { 81962, 10, -4 }, { 81962, 10, -4 }, { 28641, 10, -4 }, { 107263, 10, -4 }, { 89942, 10, -4 }, { 28641, 10, -4 }, { 107263, 10, -4 }, { 115923, 10, -4 }, { 115923, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 124583, 10, -4 }, { 37981, 10, -4 }, { 63961, 10, -4 }, { 124583, 10, -4 }, { 133244, 10, -4 }, { 107263, 10, -4 }, { 81282, 10, -4 }, { 69331, 10, -4 }, { 41272, 10, -4 }, { 41272, 10, -4 }, { 72829, 10, -4 }, { 37773, 10, -4 }, { 50626, 10, -4 }, { 42656, 10, -4 }, { 66082, 10, -4 }, { 70067, 10, -4 }, { 72829, 10, -4 }, { 37773, 10, -4 }, { 77297, 10, -4 }, { 85267, 10, -4 }, { 93928, 10, -4 }, { 85957, 10, -4 }, { 115923, 10, -4 }, { 115923, 10, -4 }, { 96482, 10, -4 }, { 92497, 10, -4 }, { 85957, 10, -4 }, { 93928, 10, -4 }, { 129953, 10, -4 }, { 130144, 10, -4 }, { 138613, 10, -4 }, { 136344, 10, -4 }, { 90579, 10, -4 }, { 23951, 10, -4 }, { 72622, 10, -4 }, { 112632, 10, -4 }, { 86651, 10, -4 } }, y { { -23088, 10, -4 }, { -23088, 10, -4 }, { -43329, 10, -4 }, { 6671, 10, -4 }, { 1671, 10, -4 }, { -43571, 10, -4 }, { -43571, 10, -4 }, { 21671, 10, -4 }, { 36671, 10, -4 }, { 6671, 10, -4 }, { 36671, 10, -4 }, { 46671, 10, -4 }, { 31671, 10, -4 }, { 31671, 10, -4 }, { 16671, 10, -4 }, { 16671, 10, -4 }, { 21671, 10, -4 }, { -23329, 10, -4 }, { -13329, 10, -4 }, { -28329, 10, -4 }, { -28329, 10, -4 }, { 6671, 10, -4 }, { 1671, 10, -4 }, { -8329, 10, -4 }, { -38329, 10, -4 }, { -38329, 10, -4 }, { -8329, 10, -4 }, { 1671, 10, -4 }, { -22983, 10, -4 }, { -22983, 10, -4 }, { 21671, 10, -4 }, { 21671, 10, -4 }, { -43676, 10, -4 }, { -43676, 10, -4 }, { 1671, 10, -4 }, { -28121, 10, -4 }, { -38537, 10, -4 }, { -28121, 10, -4 }, { 16671, 10, -4 }, { 6671, 10, -4 }, { -38537, 10, -4 }, { 6671, 10, -4 }, { 1671, 10, -4 }, { 21671, 10, -4 }, { 31671, 10, -4 }, { 16671, 10, -4 }, { 6671, 10, -4 }, { 16671, 10, -4 }, { 31671, 10, -4 }, { 16671, 10, -4 }, { 1671, 10, -4 }, { 36671, 10, -4 }, { 21671, 10, -4 }, { -11429, 10, -4 }, { -11429, 10, -4 }, { 4771, 10, -4 }, { -16783, 10, -4 }, { -16783, 10, -4 }, { 2642, 10, -3 }, { 2642, 10, -3 }, { 15845, 10, -4 }, { 22747, 10, -4 }, { -49876, 10, -4 }, { -49876, 10, -4 }, { -3079, 10, -4 }, { -3079, 10, -4 }, { 1142, 10, -3 }, { 1142, 10, -3 }, { -4529, 10, -4 }, { 27871, 10, -4 }, { 37497, 10, -4 }, { 30594, 10, -4 }, { 11921, 10, -4 }, { 11921, 10, -4 }, { 19771, 10, -4 }, { -3699, 10, -4 }, { -1429, 10, -4 }, { 704, 10, -3 }, { -49771, 10, -4 }, { 18571, 10, -4 }, { 42871, 10, -4 }, { 49771, 10, -4 }, { 34771, 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, aromatic, aromatic, aromatic }, aid1 { 3, 3, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 25, 26, 27, 29, 30, 33, 34, 36, 38, 39, 39, 42, 43, 44, 47 }, aid2 { 25, 26, 20, 21, 24, 27, 25, 29, 30, 23, 28, 24, 33, 34, 28, 36, 38, 37, 41, 37, 41, 42, 44, 43, 47, 50, 50 } } } } } }, 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 { 149, 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 15 }, { 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 5 }, { 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 16 }, { 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 '00000371E07F3C000600000000000000000000000000000000003060 C1020000000000815000001E02000800000C0EE1982632CE830006008802A4D248008208002127 400888008F6FC84F2722C7B3BB877828E5C015DAF98790E0FC0E28200128000818005040025000 103000000000000000'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 "2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hyd roxy-6-oxo-xanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methyl-anilino]ace tic acid" }, { 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 "2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hyd roxy-6-oxo-9-xanthenyl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]aceti c acid" }, { 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 "2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hyd roxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilin o]acetic acid" }, { 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 "2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hyd roxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]aceti c acid" }, { 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 "2-[[2-[2-[5-[2,7-bis(chloranyl)-3-oxidanyl-6-oxidanylidene -xanthen-9-yl]-2-[bis(2-hydroxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-methyl-phen yl]-(2-hydroxy-2-oxoethyl)amino]ethanoic acid" }, { 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 "2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hyd roxy-6-keto-xanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methyl-anilino]ac etic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33( 45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10- 22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H 2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OZLGRUXZXMRXGP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "768.1124944" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C36H30Cl2N2O13" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "769.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C= C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)O)Cl)N(CC(=O)O)CC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C= C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)O)Cl)N(CC(=O)O)CC(=O)O" }, { 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 { 221, 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 "768.1124944" } }, count { heavy-atom 53, 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 } } }