PC-Compounds ::= { { id { id cid 52907894 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 17, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 16, 19, 12, 20, 8, 12, 28, 16, 20, 34, 13, 16, 9, 26, 27, 10, 11, 14, 15, 29, 13, 19, 18, 30, 18, 31, 20, 21, 22, 32, 33, 23, 35, 24, 36, 25, 37, 25, 38, 39 }, order { single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, 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 }, { 70468, 10, -4 }, { 3732, 10, -3 }, { 85358, 10, -4 }, { 45981, 10, -4 }, { 69535, 10, -4 }, { 55686, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 65468, 10, -4 }, { 83548, 10, -4 }, { 3732, 10, -3 }, { 63776, 10, -4 }, { 7948, 10, -3 }, { 93493, 10, -4 }, { 7767, 10, -3 }, { 9756, 10, -3 }, { 81737, 10, -4 }, { 91682, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 65066, 10, -4 }, { 65891, 10, -4 }, { 97137, 10, -4 }, { 71504, 10, -4 }, { 103726, 10, -4 }, { 78093, 10, -4 }, { 94204, 10, -4 } }, y { { -29806, 10, -4 }, { 3558, 10, -4 }, { 194, 10, -4 }, { 14309, 10, -4 }, { -14806, 10, -4 }, { 21354, 10, -4 }, { 10139, 10, -4 }, { -19806, 10, -4 }, { -29806, 10, -4 }, { -34806, 10, -4 }, { -34806, 10, -4 }, { -4806, 10, -4 }, { 194, 10, -4 }, { -44806, 10, -4 }, { -44806, 10, -4 }, { 12219, 10, -4 }, { 31535, 10, -4 }, { -49806, 10, -4 }, { -3873, 10, -4 }, { 22399, 10, -4 }, { 3258, 10, -3 }, { 39625, 10, -4 }, { 41716, 10, -4 }, { 4876, 10, -3 }, { 49806, 10, -4 }, { -1398, 10, -3 }, { -20882, 10, -4 }, { -17906, 10, -4 }, { -31706, 10, -4 }, { -47906, 10, -4 }, { -47906, 10, -4 }, { -56006, 10, -4 }, { -9938, 10, -4 }, { 2637, 10, -3 }, { 27564, 10, -4 }, { 38977, 10, -4 }, { 42364, 10, -4 }, { 53776, 10, -4 }, { 5547, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 9, 9, 10, 11, 13, 14, 15, 17, 17, 21, 22, 23, 24 }, aid2 { 16, 19, 13, 16, 10, 11, 14, 15, 19, 18, 18, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 471, 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 2 }, { 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 5 }, { 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 '00000371C07B30000400000000000000000000000001600000003060 0000000000000001D000001E02100000000C0AE19E26319492C81440A8032D72F4048288292F67 200988819D26C98E603E8D9F319D21686AA7229889A71888008E00000000000100000000000000 020000000000000000'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 "2-benzamido-N-[(2-chlorophenyl)methyl]oxazole-4-carboxamide" }, { 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 "2-benzamido-N-[(2-chlorophenyl)methyl]-4-oxazolecarboxamide" }, { 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 "2-benzamido-N-[(2-chlorophenyl)methyl]-1,3-oxazole- 4-carboxamide" }, { 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 "2-benzamido-N-[(2-chlorophenyl)methyl]-1,3-oxazole-4-carbo xamide" }, { 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 "2-benzamido-N-[(2-chlorophenyl)methyl]-1,3-oxazole-4-carbo xamide" }, { 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 "2-benzamido-N-(2-chlorobenzyl)oxazole-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H14ClN3O3/c19-14-9-5-4-8-13(14)10-20-17(24)15- 11-25-18(21-15)22-16(23)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,20,24)(H,21,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HFVYHFZMPSMCOF-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 { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "355.0723690" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H14ClN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "355.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)NC2=NC(=CO2)C(=O)NCC3=CC=CC=C3Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)NC2=NC(=CO2)C(=O)NCC3=CC=CC=C3Cl" }, { 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 { 842, 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 "355.0723690" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }