PC-Compound ::= { id { id cid 69918826 }, 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, o, n, 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, 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, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 23, 20, 21, 29, 10, 11, 16, 13, 17, 50, 15, 20, 22, 21, 25, 51, 29, 30, 31, 12, 13, 32, 15, 18, 19, 14, 33, 34, 35, 36, 17, 21, 37, 38, 39, 20, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 23, 24, 26, 27, 52, 29, 53, 54, 28, 55, 28, 56, 57, 59, 60, 61, 58, 62, 63 }, 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, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 13, bottom 12, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 17, bottom 21, below 37, parity clockwise, 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 { { 80622, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 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 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 68671, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 54641, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 44641, 10, -4 }, { 38441, 10, -4 }, { 44641, 10, -4 }, { 44272, 10, -4 }, { 46541, 10, -4 }, { 5501, 10, -3 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 49272, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 231, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 4, 10, 0 }, { 3, 10, 0 }, { -15, 10, -1 }, { -5, 10, 0 }, { 1, 10, 0 }, { -15, 10, -1 }, { 3, 10, 0 }, { -3, 10, 0 }, { -5, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -15, 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 }, { 45, 10, -1 }, { 45, 10, -1 }, { -35, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { 6, 10, 0 }, { -45, 10, -1 }, { -6, 10, 0 }, { -45, 10, -1 }, { 31, 10, -2 }, { 826, 10, -4 }, { -6077, 10, -4 }, { -6077, 10, -4 }, { 826, 10, -4 }, { -212, 10, -2 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { -2475, 10, -3 }, { -2475, 10, -3 }, { 212, 10, -2 }, { 15, 10, -1 }, { 88, 10, -2 }, { 944, 10, -3 }, { 97, 10, -3 }, { 324, 10, -3 }, { -181, 10, -2 }, { -331, 10, -2 }, { 419, 10, -2 }, { -29174, 10, -4 }, { -36077, 10, -4 }, { 581, 10, -2 }, { 581, 10, -2 }, { 662, 10, -2 }, { -39631, 10, -4 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 }, { -419, 10, -2 }, { -50369, 10, -4 } }, style { annotation { wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 14, 22, 22, 23, 24, 26, 27 }, aid2 { 5, 21, 23, 24, 26, 27, 28, 28 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 686, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07BB0000400000000000000000000000000000000003C5880 000000000000010000001E02100000000DAAC1902432C083C00000880025525000820000210700 08888188668808603AC1D3B1D42008609600C8C8071C01000C0000000000000010000000000000 0020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin-1 -yl]-N-[2-(dimethylamino)-2-oxo-ethyl]piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazin yl]-N-[2-(dimethylamino)-2-oxoethyl]-3-piperidinecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1- yl]-N-[2-(dimethylamino)-2-oxoethyl]piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-p iperazin-1-yl]-N-[2-(dimethylamino)-2-oxidanylidene-ethyl]piperidine-3-carboxa mide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(3S,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazino ]-N-[2-(dimethylamino)-2-keto-ethyl]nipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C22H32ClN5O3/c1-22(2)14-27(18-8-6-5-7-17(18)23)20(3 0)13-28(22)16-9-15(10-24-11-16)21(31)25-12-19(29)26(3)4/h5-8,15-16,24H,9-14H2, 1-4H3,(H,25,31)/t15-,16+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "ZETAVDXOBPFNQZ-JKSUJKDBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 9, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 449219368, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C22H32ClN5O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 44997418, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1(CN(C(=O)CN1C2CC(CNC2)C(=O)NCC(=O)N(C)C)C3=CC=CC=C3Cl)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1(CN(C(=O)CN1[C@@H]2C[C@@H](CNC2)C(=O)NCC(=O)N(C)C)C3=CC=C C=C3Cl)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 85, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 449219368, 10, -6 } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }