PC-Compounds ::= { { id { id cid 6104167 }, 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 }, element { cl, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27 }, aid2 { 28, 13, 16, 29, 43, 29, 9, 12, 15, 13, 16, 17, 10, 16, 31, 11, 14, 11, 13, 30, 19, 20, 18, 32, 18, 33, 22, 23, 34, 21, 35, 24, 36, 25, 29, 26, 37, 27, 38, 25, 39, 40, 28, 41, 28, 42 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { planar { left 10, ltop 8, lbottom 13, right 11, rtop 30, rbottom 9, parity opposite, type planar } }, 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 }, conformers { { x { { 2832, 10, -3 }, { 54432, 10, -4 }, { 2, 10, 0 }, { 52438, 10, -4 }, { 43778, 10, -4 }, { 69759, 10, -4 }, { 36636, 10, -4 }, { 34945, 10, -4 }, { 61669, 10, -4 }, { 44727, 10, -4 }, { 52158, 10, -4 }, { 69759, 10, -4 }, { 45772, 10, -4 }, { 64759, 10, -4 }, { 77849, 10, -4 }, { 29945, 10, -4 }, { 34557, 10, -4 }, { 74759, 10, -4 }, { 61099, 10, -4 }, { 78419, 10, -4 }, { 61099, 10, -4 }, { 41989, 10, -4 }, { 25047, 10, -4 }, { 78419, 10, -4 }, { 69759, 10, -4 }, { 3991, 10, -3 }, { 22968, 10, -4 }, { 30399, 10, -4 }, { 52438, 10, -4 }, { 50869, 10, -4 }, { 32424, 10, -4 }, { 61115, 10, -4 }, { 83746, 10, -4 }, { 78403, 10, -4 }, { 55729, 10, -4 }, { 83788, 10, -4 }, { 47885, 10, -4 }, { 20439, 10, -4 }, { 83788, 10, -4 }, { 69759, 10, -4 }, { 44517, 10, -4 }, { 17071, 10, -4 }, { 47069, 10, -4 } }, y { { 52859, 10, -4 }, { 14666, 10, -4 }, { 7347, 10, -4 }, { -49759, 10, -4 }, { -34759, 10, -4 }, { -9759, 10, -4 }, { 13733, 10, -4 }, { -2359, 10, -4 }, { -3881, 10, -4 }, { -28, 10, -3 }, { -6971, 10, -4 }, { -19759, 10, -4 }, { 9665, 10, -4 }, { 563, 10, -3 }, { -3881, 10, -4 }, { 6301, 10, -4 }, { 23514, 10, -4 }, { 563, 10, -3 }, { -24759, 10, -4 }, { -24759, 10, -4 }, { -34759, 10, -4 }, { 30206, 10, -4 }, { 26604, 10, -4 }, { -34759, 10, -4 }, { -39759, 10, -4 }, { 39987, 10, -4 }, { 36386, 10, -4 }, { 43077, 10, -4 }, { -39759, 10, -4 }, { -13036, 10, -4 }, { -8023, 10, -4 }, { 10646, 10, -4 }, { -5797, 10, -4 }, { 10646, 10, -4 }, { -21659, 10, -4 }, { -21659, 10, -4 }, { 2829, 10, -3 }, { 22456, 10, -4 }, { -37859, 10, -4 }, { -45959, 10, -4 }, { 44136, 10, -4 }, { 38302, 10, -4 }, { -52859, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 9, 12, 12, 14, 15, 17, 17, 19, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 9, 15, 14, 19, 20, 18, 18, 22, 23, 21, 24, 25, 26, 27, 25, 28, 28 } } } } } }, 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 { 704, 10, 0 } }, { 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 4 }, { 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 2 }, { 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 4 }, { 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 '00000371C07B3800040000000000000000000000000162C000003060 0000000000000001D000001E02100800000C0AC19E243DC893CC1200A80335F75C008280203507 2008D821B86ED88866F2C197B19471086CC523C8D9A7BCC8208E00004040000000000000808000 000000000000000000'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 "3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxo-imidazolidin-4-yli dene]methyl]pyrrol-1-yl]benzoic 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 "3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxo-4-imidazolidinylid ene]methyl]-1-pyrrolyl]benzoic 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 "3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin -4-ylidene]methyl]pyrrol-1-yl]benzoic 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 "3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylid ene]methyl]pyrrol-1-yl]benzoic 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 "3-[2-[(E)-[1-(4-chlorophenyl)-2,5-bis(oxidanylidene)imidaz olidin-4-ylidene]methyl]pyrrol-1-yl]benzoic 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 "3-[2-[(E)-[1-(4-chlorophenyl)-2,5-diketo-imidazolidin-4-yl idene]methyl]pyrrol-1-yl]benzoic 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/C21H14ClN3O4/c22-14-6-8-15(9-7-14)25-19(26)18(23- 21(25)29)12-17-5-2-10-24(17)16-4-1-3-13(11-16)20(27)28/h1-12H,(H,23,29)(H,27,2 8)/b18-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NWGYQTVHIXHPJH-LDADJPATSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.0672836" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H14ClN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.8" }, { 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(=CC(=C1)N2C=CC=C2C=C3C(=O)N(C(=O)N3)C4=CC=C(C=C4)Cl) C(=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 "C1=CC(=CC(=C1)N2C=CC=C2/C=C/3\C(=O)N(C(=O)N3)C4=CC=C(C=C4) Cl)C(=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 { 916, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.0672836" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }