PC-Compounds ::= { { id { id cid 43202467 }, 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 }, element { cl, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 18, 14, 5, 12, 33, 14, 15, 35, 6, 7, 20, 8, 21, 22, 9, 23, 24, 10, 25, 26, 11, 27, 28, 11, 29, 30, 31, 32, 13, 14, 34, 15, 16, 17, 18, 36, 19, 37, 19, 38 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 13, bottom 14, below 34, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 2, 10, 0 }, { 71279, 10, -4 }, { 5855, 10, -3 }, { 55443, 10, -4 }, { 68335, 10, -4 }, { 74438, 10, -4 }, { 70722, 10, -4 }, { 84437, 10, -4 }, { 79803, 10, -4 }, { 90801, 10, -4 }, { 88739, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 64024, 10, -4 }, { 68808, 10, -4 }, { 75717, 10, -4 }, { 69444, 10, -4 }, { 64523, 10, -4 }, { 82956, 10, -4 }, { 89977, 10, -4 }, { 83749, 10, -4 }, { 76019, 10, -4 }, { 94586, 10, -4 }, { 96431, 10, -4 }, { 94938, 10, -4 }, { 90219, 10, -4 }, { 54409, 10, -4 }, { 51068, 10, -4 }, { 57369, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 214, 10, -4 }, { -9786, 10, -4 }, { 7766, 10, -4 }, { -17834, 10, -4 }, { 9828, 10, -4 }, { 1907, 10, -4 }, { 19539, 10, -4 }, { 174, 10, -3 }, { 23727, 10, -4 }, { 9453, 10, -4 }, { 19238, 10, -4 }, { -1739, 10, -4 }, { -4786, 10, -4 }, { -9786, 10, -4 }, { -14786, 10, -4 }, { 214, 10, -4 }, { -19786, 10, -4 }, { -4786, 10, -4 }, { -14786, 10, -4 }, { 14285, 10, -4 }, { -689, 10, -4 }, { -416, 10, -3 }, { 25606, 10, -4 }, { 19643, 10, -4 }, { -4281, 10, -4 }, { -1043, 10, -4 }, { 28509, 10, -4 }, { 28638, 10, -4 }, { 4542, 10, -4 }, { 1205, 10, -3 }, { 19135, 10, -4 }, { 25259, 10, -4 }, { 12381, 10, -4 }, { 2654, 10, -4 }, { -23727, 10, -4 }, { 6414, 10, -4 }, { -25986, 10, -4 }, { -17886, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 13, 15, 16, 17, 18 }, aid2 { 3, 15, 16, 17, 18, 19, 19 } } } } } }, 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 { 328, 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 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 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 '00000371E07320000400000000000000000000000001600000003000 00000600000058010000001E02100000000C2AC1982430C082C000008802255250008200002107 00088881886688086032C1D7B1942008609400C8C8071C88808E00004020000200000000804000 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-3-(cycloheptylamino)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-3-(cycloheptylamino)-1,3-dihydroindol-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-3-(cycloheptylamino)-1,3-dihydroindol-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-3-(cycloheptylamino)-1,3-dihydroindol-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-3-(cycloheptylamino)-1,3-dihydroindol-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-3-(cycloheptylamino)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/C15H19ClN2O/c16-10-7-8-13-12(9-10)14(15(19)18-13) 17-11-5-3-1-2-4-6-11/h7-9,11,14,17H,1-6H2,(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 "HFLWEJPQSASTTC-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 { 35, 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 "278.1185909" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H19ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.78" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCCC(CC1)NC2C3=C(C=CC(=C3)Cl)NC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCCC(CC1)NC2C3=C(C=CC(=C3)Cl)NC2=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 { 411, 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 "278.1185909" } }, count { heavy-atom 19, 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 } } }