PC-Compounds ::= { { id { id cid 71161745 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19 }, aid2 { 20, 10, 11, 13, 8, 10, 12, 9, 13, 14, 11, 19, 29, 9, 11, 21, 22, 23, 13, 15, 16, 24, 25, 26, 17, 27, 18, 28, 20, 30, 20, 31, 32, 33, 34 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 21, 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 }, conformers { { x { { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 2866, 10, -3 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -35, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 25, 10, -1 }, { 5, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { 5, 10, -1 }, { -25, 10, -1 }, { 38, 10, -2 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 35, 10, -1 }, { 412, 10, -2 }, { 35, 10, -1 }, { -69, 10, -2 }, { -69, 10, -2 }, { 162, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { 10369, 10, -4 }, { 19, 10, -2 }, { -369, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 12, 12, 15, 16, 17, 18 }, aid2 { 11, 15, 16, 17, 18, 20, 20 } } } } } }, 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 { 421, 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 2 }, { 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 '00000371C07330000400000000000000000000000000000000003C40 00000000000000010000001E0210000000082AC1902432C083C000008800255250008200002107 0008888188668808602AC1D3B1942008609600C8C8071000000000004000000000000000800000 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 "1-(4-chlorophenyl)-N,4-dimethyl-5,6-dioxo-piperazine-2-car boxamide" }, { 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 "1-(4-chlorophenyl)-N,4-dimethyl-5,6-dioxo-2-piperazinecarb oxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-chlorophenyl)-N,4-dimethyl-5,6-dioxopiperazine -2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-chlorophenyl)-N,4-dimethyl-5,6-dioxopiperazine-2-carb oxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-chlorophenyl)-N,4-dimethyl-5,6-bis(oxidanylidene)pipe razine-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-chlorophenyl)-5,6-diketo-N,4-dimethyl-piperazine-2-ca rboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H14ClN3O3/c1-15-11(18)10-7-16(2)12(19)13(20)17 (10)9-5-3-8(14)4-6-9/h3-6,10H,7H2,1-2H3,(H,15,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GEDBOYMVFWVBTQ-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 { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "295.0723690" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H14ClN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "295.72" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC(=O)C1CN(C(=O)C(=O)N1C2=CC=C(C=C2)Cl)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC(=O)C1CN(C(=O)C(=O)N1C2=CC=C(C=C2)Cl)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 { 697, 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 "295.0723690" } }, count { heavy-atom 20, 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 } } }