PC-Compounds ::= { { id { id cid 9551957 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 15, 15, 16, 16, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 17, 10, 14, 14, 18, 12, 18, 31, 11, 33, 18, 19, 34, 9, 10, 11, 26, 12, 13, 27, 28, 14, 15, 16, 29, 17, 30, 17, 32, 20, 21, 23, 35, 24, 36, 23, 24, 25, 37, 38, 39, 40, 41 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 26, 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, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 89282, 10, -4 }, { 84282, 10, -4 }, { 10016, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 106883, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 81192, 10, -4 }, { 97372, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 94282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 96856, 10, -4 }, { 75528, 10, -4 }, { 78092, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 71962, 10, -4 }, { 103312, 10, -4 }, { 11149, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -31739, 10, -4 }, { 23649, 10, -4 }, { 31739, 10, -4 }, { -16739, 10, -4 }, { -1739, 10, -4 }, { 11048, 10, -4 }, { -1739, 10, -4 }, { 8261, 10, -4 }, { -1739, 10, -4 }, { 14139, 10, -4 }, { 14139, 10, -4 }, { -6739, 10, -4 }, { -6739, 10, -4 }, { 23649, 10, -4 }, { -16739, 10, -4 }, { -16739, 10, -4 }, { -21739, 10, -4 }, { -6739, 10, -4 }, { -6739, 10, -4 }, { -1739, 10, -4 }, { -16739, 10, -4 }, { -16739, 10, -4 }, { -6739, 10, -4 }, { -21739, 10, -4 }, { -21739, 10, -4 }, { 4402, 10, -4 }, { 1666, 10, -3 }, { 8769, 10, -4 }, { -3639, 10, -4 }, { -19839, 10, -4 }, { 4461, 10, -4 }, { -19839, 10, -4 }, { 15197, 10, -4 }, { 4461, 10, -4 }, { 4461, 10, -4 }, { -19839, 10, -4 }, { -3639, 10, -4 }, { -27939, 10, -4 }, { -1637, 10, -3 }, { -24839, 10, -4 }, { -27109, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 9, 12, 13, 15, 16, 19, 19, 20, 21, 22, 22 }, aid2 { 26, 12, 13, 15, 16, 17, 17, 20, 21, 23, 24, 23, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 534, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B30000400000000000000000000000001200000003060 00000000000000014000001E02100000000D0AA1982233C882C00400A80324F258048200002107 00088801306688882032C193918620086CD40348C827BAD9E39E8C000000020200001800000004 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[5-chloro-2-(4-imino-5-oxo-tetrahydrofuran-3-yl)phenyl]- 3-(p-tolyl)urea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[5-chloro-2-(4-imino-5-oxo-3-oxolanyl)phenyl]-3-(4-methy lphenyl)urea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[5-chloro-2-(4-imino-5-oxooxolan-3-yl)phenyl]-3-(4-methy lphenyl)urea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[5-chloro-2-(4-imino-5-oxooxolan-3-yl)phenyl]-3-(4-methy lphenyl)urea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-(4-azanylidene-5-oxidanylidene-oxolan-3-yl)-5-chloran yl-phenyl]-3-(4-methylphenyl)urea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[5-chloro-2-(4-imino-5-keto-tetrahydrofuran-3-yl)phenyl] -3-(p-tolyl)urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H16ClN3O3/c1-10-2-5-12(6-3-10)21-18(24)22-15-8 -11(19)4-7-13(15)14-9-25-17(23)16(14)20/h2-8,14,20H,9H2,1H3,(H2,21,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UKMMDHOUQIUQKG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "357.0880191" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H16ClN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "357.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)Cl)C3COC(=O)C3=N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)Cl)C3COC(=O)C3=N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 913, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "357.0880191" } }, count { heavy-atom 25, 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 16 } } }