PC-Compounds ::= { { id { id cid 8111009 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 17, 12, 19, 7, 8, 12, 9, 10, 14, 11, 19, 34, 9, 24, 25, 10, 26, 27, 28, 29, 30, 31, 12, 13, 32, 15, 16, 33, 17, 18, 35, 36, 37, 38, 39, 40, 20, 21, 41, 23, 22, 42, 22, 43, 44, 45, 46, 47 }, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 12, bottom 13, below 32, 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 }, conformers { { x { { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 } }, y { { -25, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { 5, 10, -1 }, { -15, 10, -1 }, { 3, 10, 0 }, { 0, 10, 0 }, { -0, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { -25, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { 35, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { -45, 10, -1 }, { 45, 10, -1 }, { -1077, 10, -4 }, { 5826, 10, -4 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { -8923, 10, -4 }, { -15826, 10, -4 }, { 231, 10, -2 }, { 212, 10, -2 }, { 331, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 25369, 10, -4 }, { 5, 10, -1 }, { -12, 10, -2 }, { 5, 10, -1 }, { -269, 10, -2 }, { -431, 10, -2 }, { -431, 10, -2 }, { -512, 10, -2 }, { 45, 10, -1 }, { 512, 10, -2 }, { 45, 10, -1 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 14, 14, 17, 18, 20, 21 }, aid2 { 6, 17, 18, 20, 21, 22, 22 } } } } } }, 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 { 422, 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 3 }, { 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 4 }, { 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 '00000371E07B30000400000000000000000000000000000000003C40 00000000000000010000001E02100000000D2AC1902432C083C000008800255250008200002107 00088881886688086032C193B1D42008609600C8C8071000000800000000000000100000000000 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 "N-[(1R)-1-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-meth yl-propyl]acetamide" }, { 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-[(2R)-1-[4-(2-chlorophenyl)-1-piperazinyl]-3-methyl-1-ox obutan-2-yl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2R)-1-[4-(2-chlorophenyl)piperazin-1-yl] -3-methyl-1-oxobutan-2-yl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2R)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-ox obutan-2-yl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2R)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-ox idanylidene-butan-2-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(1R)-1-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-meth yl-propyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H24ClN3O2/c1-12(2)16(19-13(3)22)17(23)21-10-8- 20(9-11-21)15-7-5-4-6-14(15)18/h4-7,12,16H,8-11H2,1-3H3,(H,19,22)/t16-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XDRZZMAYCZGQPH-MRXNPFEDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 27, 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 "337.1557047" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H24ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.8" }, { 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)N1CCN(CC1)C2=CC=CC=C2Cl)NC(=O)C" }, { 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@H](C(=O)N1CCN(CC1)C2=CC=CC=C2Cl)NC(=O)C" }, { 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 { 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 "337.1557047" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }