PC-Compounds ::= { { id { id cid 66761464 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18 }, aid2 { 19, 10, 11, 6, 7, 10, 11, 12, 13, 8, 14, 11, 20, 21, 9, 15, 10, 22, 23, 16, 24, 25, 17, 26, 27, 18, 28, 19, 29, 17, 30, 31, 19, 32 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 71279, 10, -4 }, { 75013, 10, -4 }, { 55443, 10, -4 }, { 71441, 10, -4 }, { 45981, 10, -4 }, { 5855, 10, -3 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 68335, 10, -4 }, { 65577, 10, -4 }, { 80957, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71469, 10, -4 }, { 80974, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 52411, 10, -4 }, { 58344, 10, -4 }, { 60817, 10, -4 }, { 52933, 10, -4 }, { 60963, 10, -4 }, { 60977, 10, -4 }, { 87124, 10, -4 }, { 82236, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 69564, 10, -4 }, { 85997, 10, -4 }, { 23291, 10, -4 } }, y { { 2765, 10, -3 }, { 1765, 10, -3 }, { 5478, 10, -4 }, { 9603, 10, -4 }, { -1147, 10, -3 }, { 1265, 10, -3 }, { 98, 10, -4 }, { 2265, 10, -3 }, { 25697, 10, -4 }, { 1765, 10, -3 }, { -1965, 10, -4 }, { -1957, 10, -3 }, { -14544, 10, -4 }, { 765, 10, -3 }, { 2765, 10, -3 }, { -2765, 10, -3 }, { -24543, 10, -4 }, { 1265, 10, -3 }, { 2265, 10, -3 }, { -776, 10, -4 }, { -6099, 10, -4 }, { 2879, 10, -3 }, { 31366, 10, -4 }, { -1543, 10, -3 }, { -23727, 10, -4 }, { -15181, 10, -4 }, { -8477, 10, -4 }, { 145, 10, -3 }, { 3385, 10, -3 }, { -3355, 10, -3 }, { -28179, 10, -4 }, { 955, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 14, 15, 18 }, aid2 { 8, 14, 15, 18, 19, 19 } } } } } }, 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 { 416, 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 2 }, { 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 0 }, { 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 2 }, { 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 '00000371C07330000400000000000000000000000001620000003000 00000000000058010000001E02000000000C0AC1982430C0830000008802255250008200002107 00088801886688086032C197B1942008608600C8C8071C88808E00004020000200000000804000 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 "5-chloro-1-[2-(2,5-dihydropyrrol-1-yl)-2-oxo-ethyl]indolin -2-one" }, { 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 "5-chloro-1-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3H-indo l-2-one" }, { 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 "5-chloro-1-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3H-indol-2-one" }, { 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 "5-chloro-1-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3H-indo l-2-one" }, { 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 "5-chloranyl-1-[2-(2,5-dihydropyrrol-1-yl)-2-oxidanylidene- ethyl]-3H-indol-2-one" }, { 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 "5-chloro-1-[2-keto-2-(3-pyrrolin-1-yl)ethyl]oxindole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H13ClN2O2/c15-11-3-4-12-10(7-11)8-13(18)17(12) 9-14(19)16-5-1-2-6-16/h1-4,7H,5-6,8-9H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HNYNQTVEVFCBPP-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 { 13, 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 "276.0665554" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H13ClN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "276.72" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C=CCN1C(=O)CN2C(=O)CC3=C2C=CC(=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C=CCN1C(=O)CN2C(=O)CC3=C2C=CC(=C3)Cl" }, { 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 { 406, 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 "276.0665554" } }, 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 } } }