PC-Compounds ::= { { id { id cid 69064662 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { cl, o, o, n, 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, 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, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 19, 21, 7, 10, 22, 8, 11, 19, 14, 21, 53, 8, 17, 18, 30, 31, 12, 13, 21, 32, 11, 33, 34, 35, 36, 15, 37, 38, 16, 39, 40, 19, 20, 41, 16, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 23, 24, 52, 25, 26, 54, 55, 56, 57, 58, 59, 27, 60, 28, 61, 29, 62, 29, 63 }, order { single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 19, bottom 20, below 41, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 3866, 10, -3 }, { 3, 10, 0 }, { 64641, 10, -4 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 64071, 10, -4 }, { 47891, 10, -4 }, { 4732, 10, -3 }, { 60981, 10, -4 }, { 50981, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2788, 10, -3 }, { 23894, 10, -4 }, { 61505, 10, -4 }, { 49441, 10, -4 }, { 53426, 10, -4 }, { 53426, 10, -4 }, { 49441, 10, -4 }, { 67171, 10, -4 }, { 69735, 10, -4 }, { 42227, 10, -4 }, { 44791, 10, -4 }, { 41951, 10, -4 }, { 67045, 10, -4 }, { 60333, 10, -4 }, { 51629, 10, -4 }, { 44916, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 19631, 10, -4 }, { 219, 10, -2 }, { 30369, 10, -4 }, { 55981, 10, -4 }, { 41951, 10, -4 }, { 67741, 10, -4 }, { 7001, 10, -3 }, { 61541, 10, -4 }, { 49781, 10, -4 }, { 55981, 10, -4 }, { 62181, 10, -4 }, { 5269, 10, -3 }, { 24631, 10, -4 }, { 5269, 10, -3 }, { 24631, 10, -4 } }, y { { -57694, 10, -4 }, { 17306, 10, -4 }, { 27306, 10, -4 }, { -17694, 10, -4 }, { 2306, 10, -4 }, { 27306, 10, -4 }, { -12694, 10, -4 }, { -2694, 10, -4 }, { 42306, 10, -4 }, { -12694, 10, -4 }, { -2694, 10, -4 }, { 48184, 10, -4 }, { 48184, 10, -4 }, { 17306, 10, -4 }, { 57694, 10, -4 }, { 57694, 10, -4 }, { -12694, 10, -4 }, { -21354, 10, -4 }, { 12306, 10, -4 }, { 12306, 10, -4 }, { 32306, 10, -4 }, { -27694, 10, -4 }, { 17306, 10, -4 }, { 2306, 10, -4 }, { -32694, 10, -4 }, { -32694, 10, -4 }, { -42694, 10, -4 }, { -42694, 10, -4 }, { -47694, 10, -4 }, { 3132, 10, -4 }, { -3771, 10, -4 }, { 39491, 10, -4 }, { -1852, 10, -3 }, { -11618, 10, -4 }, { -3771, 10, -4 }, { 3132, 10, -4 }, { 42814, 10, -4 }, { 50705, 10, -4 }, { 50705, 10, -4 }, { 42814, 10, -4 }, { 20406, 10, -4 }, { 58983, 10, -4 }, { 6386, 10, -3 }, { 6386, 10, -3 }, { 58983, 10, -4 }, { -6494, 10, -4 }, { -12694, 10, -4 }, { -18894, 10, -4 }, { -18254, 10, -4 }, { -26724, 10, -4 }, { -24454, 10, -4 }, { 18506, 10, -4 }, { 30406, 10, -4 }, { 11936, 10, -4 }, { 20406, 10, -4 }, { 22675, 10, -4 }, { 2306, 10, -4 }, { -3894, 10, -4 }, { 2306, 10, -4 }, { -29594, 10, -4 }, { -29594, 10, -4 }, { -45794, 10, -4 }, { -45794, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 22, 22, 25, 26, 27, 28 }, aid2 { 20, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 581, 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 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 5 }, { 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 '00000371F07B30000400000000000000000000000001800000003C40 00000000000000010000001E02100000000DAAC1902432C083C000008800255250008200002107 00088881886688086032C193B1942008609600C8C8071808000E00004000000000000000800000 000000000000000000'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 "N-[1-[4-(4-chlorophenyl)-3,3-dimethyl-piperazine-1-carbony l]-2-methyl-propyl]cyclopentanecarboxamide" }, { 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 "N-[1-[4-(4-chlorophenyl)-3,3-dimethyl-1-piperazinyl]-3-met hyl-1-oxobutan-2-yl]cyclopentanecarboxamide" }, { 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 "N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl ]-3-methyl-1-oxobutan-2-yl]cyclopentanecarboxamide" }, { 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 "N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-met hyl-1-oxobutan-2-yl]cyclopentanecarboxamide" }, { 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 "N-[1-[4-(4-chlorophenyl)-3,3-dimethyl-piperazin-1-yl]-3-me thyl-1-oxidanylidene-butan-2-yl]cyclopentanecarboxamide" }, { 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 "N-[1-[4-(4-chlorophenyl)-3,3-dimethyl-piperazine-1-carbony l]-2-methyl-propyl]cyclopentanecarboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H34ClN3O2/c1-16(2)20(25-21(28)17-7-5-6-8-17)22 (29)26-13-14-27(23(3,4)15-26)19-11-9-18(24)10-12-19/h9-12,16-17,20H,5-8,13-15H 2,1-4H3,(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AHKAIGXAFJEQRP-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 { 48, 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 "419.2339550" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H34ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "420.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C(C(=O)N1CCN(C(C1)(C)C)C2=CC=C(C=C2)Cl)NC(=O)C3CCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C(C(=O)N1CCN(C(C1)(C)C)C2=CC=C(C=C2)Cl)NC(=O)C3CCCC3" }, { 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 { 526, 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 "419.2339550" } }, count { heavy-atom 29, 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 } } }