PC-Compounds ::= { { id { id cid 68417546 }, 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 }, element { cl, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, 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, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 16, 16, 18, 18, 18 }, aid2 { 17, 11, 15, 19, 30, 19, 8, 11, 12, 15, 18, 27, 9, 13, 10, 14, 11, 20, 21, 15, 22, 23, 16, 24, 17, 25, 17, 26, 19, 28, 29 }, order { single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 71279, 10, -4 }, { 75013, 10, -4 }, { 94118, 10, -4 }, { 77654, 10, -4 }, { 55443, 10, -4 }, { 71441, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 5855, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 68335, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 81226, 10, -4 }, { 84333, 10, -4 }, { 60817, 10, -4 }, { 52933, 10, -4 }, { 52411, 10, -4 }, { 58344, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 67301, 10, -4 }, { 87364, 10, -4 }, { 81432, 10, -4 }, { 96044, 10, -4 } }, y { { 29321, 10, -4 }, { 19321, 10, -4 }, { 715, 10, -3 }, { -23428, 10, -4 }, { -28809, 10, -4 }, { 11274, 10, -4 }, { -9799, 10, -4 }, { 14321, 10, -4 }, { 24321, 10, -4 }, { 27369, 10, -4 }, { 19321, 10, -4 }, { 1769, 10, -4 }, { 9321, 10, -4 }, { 29321, 10, -4 }, { -293, 10, -4 }, { 14321, 10, -4 }, { 24321, 10, -4 }, { -11861, 10, -4 }, { -21366, 10, -4 }, { 30461, 10, -4 }, { 33038, 10, -4 }, { 895, 10, -4 }, { -4428, 10, -4 }, { 3121, 10, -4 }, { 35521, 10, -4 }, { 11221, 10, -4 }, { -14413, 10, -4 }, { -10987, 10, -4 }, { -5664, 10, -4 }, { -29321, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 13, 14, 16 }, aid2 { 9, 13, 14, 16, 17, 17 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 401, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371C07338000400000000000000000000000001600000003000 00000000000058010000001E02100800000C0AC1982430C883C00200880225D258008200002107 000888818866880A6032C197B1942008609600D8C8071C88808E00004020000200000000804000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-(5-chloro-2-oxo-indolin-1-yl)acetyl]amino]acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-(5-chloro-2-oxo-3H-indol-1-yl)-1-oxoethyl]amino]acet ic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-(5-chloro-2-oxo-3H-indol-1-yl)acetyl]amino]ac etic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-(5-chloro-2-oxo-3H-indol-1-yl)acetyl]amino]acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-(5-chloranyl-2-oxidanylidene-3H-indol-1-yl)ethanoylam ino]ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-(5-chloro-2-keto-indolin-1-yl)acetyl]amino]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H11ClN2O4/c13-8-1-2-9-7(3-8)4-11(17)15(9)6-10( 16)14-5-12(18)19/h1-3H,4-6H2,(H,14,16)(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NQEDPXJYMHBOJH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 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 "282.0407345" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H11ClN2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.68" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2=C(C=CC(=C2)Cl)N(C1=O)CC(=O)NCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2=C(C=CC(=C2)Cl)N(C1=O)CC(=O)NCC(=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 "2021.05.07" }, value fval { 867, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.0407345" } }, count { heavy-atom 19, 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 } } }