PC-Compounds ::= { { id { id cid 60240974 }, 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, 64 }, element { cl, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 14, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 29, 15, 16, 25, 10, 13, 15, 17, 18, 25, 16, 24, 49, 19, 20, 26, 10, 11, 16, 32, 33, 34, 12, 35, 36, 13, 37, 38, 39, 40, 15, 21, 22, 23, 19, 41, 42, 20, 43, 44, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 25, 59, 60, 27, 28, 29, 61, 30, 62, 31, 31, 63, 64 }, order { single, double, 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, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 16, below 32, 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, 64 }, conformers { { x { { 2866, 10, -3 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 101603, 10, -4 }, { 111603, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 112708, 10, -4 }, { 108723, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 85991, 10, -4 }, { 112163, 10, -4 }, { 120632, 10, -4 }, { 118363, 10, -4 }, { 96233, 10, -4 }, { 98503, 10, -4 }, { 106972, 10, -4 }, { 116972, 10, -4 }, { 114703, 10, -4 }, { 106233, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 5683, 10, -3 }, { -4817, 10, -3 }, { -1817, 10, -3 }, { 1683, 10, -3 }, { -3317, 10, -3 }, { 1683, 10, -3 }, { -317, 10, -3 }, { 2683, 10, -3 }, { -1817, 10, -3 }, { -2817, 10, -3 }, { -1317, 10, -3 }, { -1817, 10, -3 }, { -2817, 10, -3 }, { -4817, 10, -3 }, { -4317, 10, -3 }, { -1317, 10, -3 }, { 1183, 10, -3 }, { 2683, 10, -3 }, { 1683, 10, -3 }, { 3183, 10, -3 }, { -5317, 10, -3 }, { -5683, 10, -3 }, { -3951, 10, -3 }, { 183, 10, -3 }, { 1183, 10, -3 }, { 3183, 10, -3 }, { 4183, 10, -3 }, { 2683, 10, -3 }, { 4683, 10, -3 }, { 3183, 10, -3 }, { 4183, 10, -3 }, { -1197, 10, -3 }, { -27093, 10, -4 }, { -33996, 10, -4 }, { -842, 10, -3 }, { -842, 10, -3 }, { -19246, 10, -4 }, { -12344, 10, -4 }, { -33996, 10, -4 }, { -27093, 10, -4 }, { 7081, 10, -4 }, { 7081, 10, -4 }, { 25753, 10, -4 }, { 32656, 10, -4 }, { 17907, 10, -4 }, { 11004, 10, -4 }, { 3658, 10, -3 }, { 3658, 10, -3 }, { -7, 10, -3 }, { -58539, 10, -4 }, { -5627, 10, -3 }, { -478, 10, -2 }, { -5373, 10, -3 }, { -622, 10, -2 }, { -5993, 10, -3 }, { -4261, 10, -3 }, { -3414, 10, -3 }, { -3641, 10, -3 }, { 2907, 10, -4 }, { -3996, 10, -4 }, { 4493, 10, -3 }, { 2063, 10, -3 }, { 2873, 10, -3 }, { 4493, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 26, 26, 27, 28, 29, 30 }, aid2 { 16, 27, 28, 29, 30, 31, 31 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 658, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07BB0000400000000000000000000000000000000003C58 80000000000000010000001E02100000000F0AC1902432C083C000008800255250008200002107 0008888188668808603AC1D3B1942008609600C8C8071801000C00000000020000000000000004 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-ethyl]-1-(2, 2-dimethylpropanoyl)piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[4-(3-chlorophenyl)-1-piperazinyl]-2-oxoethyl]-1-(2,2 -dimethyl-1-oxopropyl)-3-piperidinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] -1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-(2,2 -dimethylpropanoyl)piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxidanylidene-et hyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[4-(3-chlorophenyl)piperazino]-2-keto-ethyl]-1-pivalo yl-nipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H33ClN4O3/c1-23(2,3)22(31)28-9-5-6-17(16-28)21 (30)25-15-20(29)27-12-10-26(11-13-27)19-8-4-7-18(24)14-19/h4,7-8,14,17H,5-6,9- 13,15-16H2,1-3H3,(H,25,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LCKDTKXGKSOUDJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 26, 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 "448.2241186" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H33ClN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "449.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(C)C(=O)N1CCCC(C1)C(=O)NCC(=O)N2CCN(CC2)C3=CC(=CC=C3) Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(C)C(=O)N1CCCC(C1)C(=O)NCC(=O)N2CCN(CC2)C3=CC(=CC=C3) Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 73, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "448.2241186" } }, count { heavy-atom 31, 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 } } }