PC-Compounds ::= { { id { id cid 5361323 }, 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 }, element { cl, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 23, 18, 14, 17, 7, 9, 28, 17, 38, 39, 8, 24, 25, 10, 26, 27, 11, 12, 17, 29, 30, 13, 14, 15, 16, 18, 31, 19, 20, 32, 21, 33, 22, 22, 34, 23, 35, 23, 36, 37 }, order { single, single, double, double, 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, double, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 5, lbottom 12, right 11, rtop 13, rbottom 14, parity same, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 68671, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 68671, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 85991, 10, -4 }, { 75252, 10, -4 } }, y { { 1095, 10, -3 }, { -3905, 10, -3 }, { -1905, 10, -3 }, { 2095, 10, -3 }, { -405, 10, -3 }, { 3595, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { -905, 10, -3 }, { 2095, 10, -3 }, { -1905, 10, -3 }, { -405, 10, -3 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { -905, 10, -3 }, { 595, 10, -3 }, { 2595, 10, -3 }, { -3405, 10, -3 }, { -3405, 10, -3 }, { -405, 10, -3 }, { 1095, 10, -3 }, { -3905, 10, -3 }, { 595, 10, -3 }, { 11776, 10, -4 }, { 4873, 10, -4 }, { 5124, 10, -4 }, { 12027, 10, -4 }, { -715, 10, -3 }, { 26776, 10, -4 }, { 19873, 10, -4 }, { -2095, 10, -3 }, { -1525, 10, -3 }, { 905, 10, -3 }, { -3715, 10, -3 }, { -715, 10, -3 }, { 1715, 10, -3 }, { -4525, 10, -3 }, { 3905, 10, -3 }, { 3905, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 15, 16, 20, 21 }, aid2 { 15, 16, 20, 21, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 561, 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 6 }, { 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 '00000371E07B31000400000000000000000000000000000000003040 00000000000000010000001F02100000000C0EC19824300082C000008802A55250008200002005 000888810806C80820328193118420086090008889C71480000E04000000000000000800000000 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 "4-[[(E)-(4-chlorophenyl)-(3-fluoro-6-oxo-cyclohexa-2,4-die n-1-ylidene)methyl]amino]butanamide" }, { 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 "4-[[(E)-(4-chlorophenyl)-(3-fluoro-6-oxo-1-cyclohexa-2,4-d ienylidene)methyl]amino]butanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[(E)-(4-chlorophenyl)-(3-fluoro-6-oxocyclohexa-2 ,4-dien-1-ylidene)methyl]amino]butanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[(E)-(4-chlorophenyl)-(3-fluoro-6-oxocyclohexa-2,4-dien -1-ylidene)methyl]amino]butanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[(E)-(4-chlorophenyl)-(3-fluoranyl-6-oxidanylidene-cycl ohexa-2,4-dien-1-ylidene)methyl]amino]butanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[(E)-(4-chlorophenyl)-(3-fluoro-6-keto-cyclohexa-2,4-di en-1-ylidene)methyl]amino]butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16 (20)23)14-10-13(19)7-8-15(14)22/h3-8,10,21H,1-2,9H2,(H2,20,23)/b17-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DWEQWXSKOHHBNT-SAPNQHFASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 31, 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 "334.0884336" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H16ClFN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC=C1C(=C2C=C(C=CC2=O)F)NCCCC(=O)N)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC=C1/C(=C\2/C=C(C=CC2=O)F)/NCCCC(=O)N)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 { 722, 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 "334.0884336" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }