PC-Compounds ::= { { id { id cid 2840828 }, 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 }, element { cl, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 19, 12, 13, 16, 9, 12, 13, 13, 16, 37, 8, 9, 24, 25, 10, 26, 27, 28, 29, 11, 30, 31, 15, 32, 33, 14, 16, 17, 34, 35, 36, 18, 38, 19, 20, 21, 22, 39, 23, 40, 23, 41, 42 }, 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, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 12, lbottom 16, right 17, rtop 18, rbottom 38, parity any, 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, 40, 41, 42 }, conformers { { x { { 2866, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 77331, 10, -4 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 375, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 375, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { -375, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { -8577, 10, -4 }, { -1674, 10, -4 }, { -16423, 10, -4 }, { -23326, 10, -4 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { -23577, 10, -4 }, { -16674, 10, -4 }, { -31423, 10, -4 }, { -38326, 10, -4 }, { -42869, 10, -4 }, { -406, 10, -2 }, { -32131, 10, -4 }, { 256, 10, -2 }, { 337, 10, -2 }, { 94, 10, -2 }, { 256, 10, -2 }, { 13, 10, -2 }, { 94, 10, -2 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 18, 18, 19, 20, 21, 22 }, aid2 { 17, 19, 20, 21, 22, 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 { 504, 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 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 '00000371E07B30000400000000000000000000000000000000003C40 00000000000000010000001E02100000000C02C19824330083C000008802215210008200002005 000888010802C888202A89D3108420002887228889871080000E00000000000100000000000000 020000000000000000'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-[(2-chlorophenyl)methylene]-1-hexyl-hexahydropyrimidine- 2,4,6-trione" }, { 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-[(2-chlorophenyl)methylidene]-1-hexyl-1,3-diazinane-2,4, 6-trione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[(2-chlorophenyl)methylidene]-1-hexyl-1,3-diazinane-2,4, 6-trione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[(2-chlorophenyl)methylidene]-1-hexyl-1,3-diazinane-2,4, 6-trione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[(2-chlorophenyl)methylidene]-1-hexyl-1,3-diazinane-2,4, 6-trione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(2-chlorobenzylidene)-1-hexyl-barbituric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H19ClN2O3/c1-2-3-4-7-10-20-16(22)13(15(21)19-1 7(20)23)11-12-8-5-6-9-14(12)18/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,19,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NMUIUJRKKDUVAY-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 "334.1084202" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H19ClN2O3" }, { 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 "CCCCCCN1C(=O)C(=CC2=CC=CC=C2Cl)C(=O)NC1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCN1C(=O)C(=CC2=CC=CC=C2Cl)C(=O)NC1=O" }, { 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 { 665, 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 "334.1084202" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }