PC-Compounds ::= { { id { id cid 69081207 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { cl, o, n, n, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 25, 14, 9, 10, 12, 14, 16, 44, 6, 11, 14, 28, 7, 29, 30, 8, 31, 32, 9, 33, 34, 35, 36, 13, 37, 38, 16, 18, 17, 39, 40, 15, 41, 42, 17, 19, 20, 43, 21, 45, 23, 24, 22, 46, 22, 47, 48, 25, 49, 26, 50, 27, 27, 51, 52 }, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 11, bottom 14, below 28, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 107669, 10, -4 }, { 62619, 10, -4 }, { 75673, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 59674, 10, -4 }, { 62781, 10, -4 }, { 72566, 10, -4 }, { 85458, 10, -4 }, { 3732, 10, -3 }, { 68994, 10, -4 }, { 88564, 10, -4 }, { 52619, 10, -4 }, { 81886, 10, -4 }, { 3732, 10, -3 }, { 72101, 10, -4 }, { 2866, 10, -3 }, { 84993, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 94778, 10, -4 }, { 78314, 10, -4 }, { 97884, 10, -4 }, { 81421, 10, -4 }, { 91206, 10, -4 }, { 52908, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 62575, 10, -4 }, { 56643, 10, -4 }, { 72772, 10, -4 }, { 78704, 10, -4 }, { 85663, 10, -4 }, { 91596, 10, -4 }, { 63525, 10, -4 }, { 65169, 10, -4 }, { 94034, 10, -4 }, { 9239, 10, -3 }, { 6796, 10, -3 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 98918, 10, -4 }, { 72247, 10, -4 }, { 7728, 10, -3 }, { 93132, 10, -4 } }, y { { 45696, 10, -4 }, { -37136, 10, -4 }, { 3551, 10, -4 }, { -45184, 10, -4 }, { -29089, 10, -4 }, { -19584, 10, -4 }, { -17522, 10, -4 }, { -8016, 10, -4 }, { -5954, 10, -4 }, { 5613, 10, -4 }, { -32136, 10, -4 }, { 10994, 10, -4 }, { 15118, 10, -4 }, { -37136, 10, -4 }, { 22561, 10, -4 }, { -42136, 10, -4 }, { 20499, 10, -4 }, { -27136, 10, -4 }, { 32066, 10, -4 }, { -47136, 10, -4 }, { -32136, 10, -4 }, { -42136, 10, -4 }, { 34129, 10, -4 }, { 3951, 10, -3 }, { 43634, 10, -4 }, { 49015, 10, -4 }, { 51077, 10, -4 }, { -28127, 10, -4 }, { -13387, 10, -4 }, { -1871, 10, -3 }, { -23718, 10, -4 }, { -18395, 10, -4 }, { -182, 10, -3 }, { -7143, 10, -4 }, { -12151, 10, -4 }, { -6828, 10, -4 }, { -583, 10, -4 }, { 474, 10, -3 }, { 13914, 10, -4 }, { 6115, 10, -4 }, { 12198, 10, -4 }, { 19997, 10, -4 }, { 25114, 10, -4 }, { -51077, 10, -4 }, { -20936, 10, -4 }, { -53336, 10, -4 }, { -29036, 10, -4 }, { -45236, 10, -4 }, { 29514, 10, -4 }, { 38231, 10, -4 }, { 53629, 10, -4 }, { 5697, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 11, 11, 16, 18, 19, 19, 20, 21, 23, 24, 25, 26 }, aid2 { 6, 16, 18, 20, 21, 23, 24, 22, 22, 25, 26, 27, 27 } } } } } }, 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 { 549, 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 6 }, { 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 '00000371E07B20000400000000000000000000000001600000003060 80000000000058014000001E02100000000D0AC1982430C083C000008802255250008200002107 00088801086688082032C19791842008609400C8C8071C88C08E80000020000200000000004000 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-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl ]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 "3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl ]-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 "3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-y l]butyl]-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 "3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl ]-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 "3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl ]-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 "3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl ]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/C23H25ClN2O/c24-19-7-5-6-18(16-19)17-11-14-26(15- 12-17)13-4-3-9-21-20-8-1-2-10-22(20)25-23(21)27/h1-2,5-8,10-11,16,21H,3-4,9,12 -15H2,(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MTUWNXQPHGDAAJ-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 { 44, 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 "380.1655411" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H25ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CC=C1C2=CC(=CC=C2)Cl)CCCCC3C4=CC=CC=C4NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CC=C1C2=CC(=CC=C2)Cl)CCCCC3C4=CC=CC=C4NC3=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 { 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 "380.1655411" } }, count { heavy-atom 27, 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 } } }