PC-Compounds ::= { { id { id cid 72669117 }, 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, 65, 66, 67, 68, 69, 70, 71 }, element { cl, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 25, 18, 19, 8, 9, 14, 12, 15, 45, 13, 18, 20, 19, 21, 52, 10, 12, 33, 13, 16, 17, 11, 34, 35, 15, 19, 36, 37, 38, 39, 40, 18, 41, 42, 43, 44, 46, 47, 48, 49, 50, 51, 25, 26, 22, 23, 53, 24, 54, 55, 27, 56, 57, 28, 29, 58, 30, 31, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 32, 69, 32, 70, 71 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 10, bottom 12, below 33, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 19, below 36, parity any, type tetrahedral }, tetrahedral { center 21, above 7, top 22, bottom 23, below 53, 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, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 80622, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 44641, 10, -4 }, { 49641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 68671, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 54641, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 77331, 10, -4 }, { 44641, 10, -4 }, { 38441, 10, -4 }, { 44641, 10, -4 }, { 44272, 10, -4 }, { 46541, 10, -4 }, { 5501, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 2866, 10, -3 }, { 49272, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 } }, y { { 4, 10, 0 }, { 3, 10, 0 }, { -15, 10, -1 }, { 1, 10, 0 }, { -15, 10, -1 }, { 3, 10, 0 }, { -3, 10, 0 }, { -0, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { -15, 10, -1 }, { -5, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { -2, 10, 0 }, { 15, 10, -1 }, { 634, 10, -3 }, { 25, 10, -1 }, { -2, 10, 0 }, { 4, 10, 0 }, { -35, 10, -1 }, { -45, 10, -1 }, { -3, 10, 0 }, { -5, 10, 0 }, { 45, 10, -1 }, { 45, 10, -1 }, { -35, 10, -1 }, { -6, 10, 0 }, { -45, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { 6, 10, 0 }, { 31, 10, -2 }, { 826, 10, -4 }, { -6077, 10, -4 }, { -212, 10, -2 }, { -6077, 10, -4 }, { 826, 10, -4 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { -2475, 10, -3 }, { -2475, 10, -3 }, { -181, 10, -2 }, { 212, 10, -2 }, { 15, 10, -1 }, { 88, 10, -2 }, { 944, 10, -3 }, { 97, 10, -3 }, { 324, 10, -3 }, { -331, 10, -2 }, { -288, 10, -2 }, { -50826, 10, -4 }, { -43923, 10, -4 }, { -2525, 10, -3 }, { -2525, 10, -3 }, { -438, 10, -2 }, { 419, 10, -2 }, { -29631, 10, -4 }, { -381, 10, -2 }, { -40369, 10, -4 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 }, { -39631, 10, -4 }, { -419, 10, -2 }, { -50369, 10, -4 }, { 581, 10, -2 }, { 581, 10, -2 }, { 662, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 11, 20, 20, 21, 25, 26, 30, 31 }, aid2 { 4, 19, 25, 26, 23, 30, 31, 32, 32 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 656, 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 2 }, { 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 7 }, { 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 80000000000000010000001E02100000000DAAC1902432C083C000008800255250008200002107 0008888188668808603AC1D3B1D42008609600C8C8071C01000C00000000000000100000000000 000020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin-1-yl]-N -(1-ethyl-3-methyl-butyl)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 "5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-N- (5-methylhexan-3-yl)-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 "5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(5-methylhexan-3-yl)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 "5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N- (5-methylhexan-3-yl)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 "5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperaz in-1-yl]-N-(5-methylhexan-3-yl)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 "5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazino]-N-(1 -ethyl-3-methyl-butyl)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/C25H39ClN4O2/c1-6-19(11-17(2)3)28-24(32)18-12-20( 14-27-13-18)30-15-23(31)29(16-25(30,4)5)22-10-8-7-9-21(22)26/h7-10,17-20,27H,6 ,11-16H2,1-5H3,(H,28,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LUUUJDHKZGQUKY-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 { 41, 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 "462.2761542" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H39ClN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(CC(C)C)NC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(CC(C)C)NC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl" }, { 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 { 647, 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 "462.2761542" } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }