PC-Compounds ::= { { id { id cid 25149757 }, 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 }, element { cl, o, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 15 }, aid2 { 13, 9, 6, 8, 11, 9, 15, 25, 6, 7, 9, 16, 17, 18, 8, 10, 12, 13, 19, 20, 21, 22, 14, 23, 14, 24, 26, 27, 28 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 16, 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 }, conformers { { x { { 2, 10, 0 }, { 51871, 10, -4 }, { 55443, 10, -4 }, { 68335, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 5855, 10, -3 }, { 3732, 10, -3 }, { 5855, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71441, 10, -4 }, { 51068, 10, -4 }, { 65888, 10, -4 }, { 65888, 10, -4 }, { 3732, 10, -3 }, { 52656, 10, -4 }, { 60476, 10, -4 }, { 64443, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 72475, 10, -4 }, { 77334, 10, -4 }, { 73367, 10, -4 }, { 65548, 10, -4 } }, y { { 4216, 10, -4 }, { 19212, 10, -4 }, { -13831, 10, -4 }, { 13831, 10, -4 }, { 2264, 10, -4 }, { -5784, 10, -4 }, { -784, 10, -4 }, { -10784, 10, -4 }, { 11769, 10, -4 }, { 4216, 10, -4 }, { -23336, 10, -4 }, { -15784, 10, -4 }, { -784, 10, -4 }, { -10784, 10, -4 }, { 23336, 10, -4 }, { 6657, 10, -4 }, { -9931, 10, -4 }, { -1636, 10, -4 }, { 10416, 10, -4 }, { -25262, 10, -4 }, { -29229, 10, -4 }, { -2141, 10, -3 }, { -21984, 10, -4 }, { -13884, 10, -4 }, { 9216, 10, -4 }, { 2141, 10, -3 }, { 29229, 10, -4 }, { 25262, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 7, 7, 8, 10, 12, 13 }, aid2 { 9, 8, 10, 12, 13, 14, 14 } } } } } }, 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 { 259, 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 1 }, { 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 1 }, { 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 '00000371C07320000400000000000000000000000001600000003000 00000000000058010000001E02100000000D0AC1982432C083C000008802255250008200002107 0008888108668808203AC1D791842008609200C8C8071C88C08E80004020000200000000804000 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-N,1-dimethyl-indoline-3-carboxamide" }, { 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-N,1-dimethyl-2,3-dihydroindole-3-carboxamide" }, { 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-N,1-dimethyl-2,3-dihydroindole-3-carboxami de" }, { 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-N,1-dimethyl-2,3-dihydroindole-3-carboxamide" }, { 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-N,1-dimethyl-2,3-dihydroindole-3-carboxamide" }, { 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-N,1-dimethyl-indoline-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H13ClN2O/c1-13-11(15)9-6-14(2)10-4-3-7(12)5-8( 9)10/h3-5,9H,6H2,1-2H3,(H,13,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OFEQFWDFZULXQC-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 { 17, 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 "224.0716407" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H13ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "224.68" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC(=O)C1CN(C2=C1C=C(C=C2)Cl)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC(=O)C1CN(C2=C1C=C(C=C2)Cl)C" }, { 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 { 323, 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 "224.0716407" } }, count { heavy-atom 15, 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 } } }