PC-Compounds ::= { { id { id cid 43553237 }, 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 }, element { cl, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16 }, aid2 { 15, 10, 17, 7, 11, 19, 9, 10, 22, 17, 28, 29, 8, 10, 18, 9, 12, 13, 14, 20, 21, 15, 23, 16, 24, 17, 25, 26, 16, 27 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 10, below 18, parity any, 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 }, conformers { { x { { 2, 10, 0 }, { 71279, 10, -4 }, { 87905, 10, -4 }, { 5855, 10, -3 }, { 55443, 10, -4 }, { 84333, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 68335, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71441, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 81226, 10, -4 }, { 51068, 10, -4 }, { 54409, 10, -4 }, { 6854, 10, -3 }, { 74473, 10, -4 }, { 57369, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71236, 10, -4 }, { 65303, 10, -4 }, { 23291, 10, -4 }, { 904, 10, -2 }, { 80192, 10, -4 } }, y { { -5681, 10, -4 }, { -15681, 10, -4 }, { 8058, 10, -4 }, { 1872, 10, -4 }, { -23728, 10, -4 }, { 25007, 10, -4 }, { -7633, 10, -4 }, { -10681, 10, -4 }, { -20681, 10, -4 }, { -15681, 10, -4 }, { 3934, 10, -4 }, { -5681, 10, -4 }, { -25681, 10, -4 }, { 13439, 10, -4 }, { -10681, 10, -4 }, { -20681, 10, -4 }, { 15501, 10, -4 }, { -324, 10, -3 }, { 6486, 10, -4 }, { -2263, 10, -4 }, { 306, 10, -3 }, { -29621, 10, -4 }, { 519, 10, -4 }, { -31881, 10, -4 }, { 19636, 10, -4 }, { 14313, 10, -4 }, { -23781, 10, -4 }, { 26285, 10, -4 }, { 29621, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 8, 9, 12, 13, 15 }, aid2 { 4, 9, 12, 13, 15, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 324, 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 3 }, { 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 3 }, { 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 '00000371C07330000400000000000000000000000001600000003000 00000000000058010000001E02100000000C2AC1982430C082C000008802255250008200002107 0008888188668808603AC1D7B1942008609400C8C8071C88808E00004020000200000000804000 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 "3-[(5-chloro-2-oxo-indolin-3-yl)amino]propanamide" }, { 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 "3-[(5-chloro-2-oxo-1,3-dihydroindol-3-yl)amino]propanamide" }, { 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 "3-[(5-chloro-2-oxo-1,3-dihydroindol-3-yl)amino]propanamide" }, { 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 "3-[(5-chloro-2-oxo-1,3-dihydroindol-3-yl)amino]propanamide" }, { 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 "3-[(5-chloranyl-2-oxidanylidene-1,3-dihydroindol-3-yl)amin o]propanamide" }, { 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 "3-[(5-chloro-2-keto-indolin-3-yl)amino]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H12ClN3O2/c12-6-1-2-8-7(5-6)10(11(17)15-8)14-4 -3-9(13)16/h1-2,5,10,14H,3-4H2,(H2,13,16)(H,15,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RWWDLQGOXIYAGH-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 "253.0618043" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H12ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "253.68" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C=C1Cl)C(C(=O)N2)NCCC(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C=C1Cl)C(C(=O)N2)NCCC(=O)N" }, { 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 { 842, 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 "253.0618043" } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }