PC-Compound ::= { id { id cid 3546740 }, 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, 43, 44, 45, 46 }, element { cl, cl, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 26, 26, 26 }, aid2 { 22, 23, 16, 21, 14, 25, 26, 25, 10, 13, 14, 16, 20, 10, 11, 27, 28, 29, 30, 12, 31, 32, 15, 33, 34, 16, 35, 36, 17, 37, 38, 39, 18, 19, 23, 40, 22, 41, 21, 25, 42, 24, 24, 43, 44, 45, 46 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 54641, 10, -4 }, { 2, 10, 0 }, { 63776, 10, -4 }, { 2866, 10, -3 }, { 7948, 10, -3 }, { 63657, 10, -4 }, { 45981, 10, -4 }, { 55686, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 65468, 10, -4 }, { 70468, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 69535, 10, -4 }, { 83548, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 76634, 10, -4 }, { 3732, 10, -3 }, { 89212, 10, -4 }, { 8607, 10, -3 }, { 77884, 10, -4 } }, y { { -4067, 10, -3 }, { -4067, 10, -3 }, { 5262, 10, -4 }, { -567, 10, -3 }, { 31535, 10, -4 }, { 3858, 10, -3 }, { -567, 10, -3 }, { 19275, 10, -4 }, { -567, 10, -3 }, { -1067, 10, -3 }, { -1067, 10, -3 }, { -567, 10, -3 }, { 433, 10, -3 }, { -1067, 10, -3 }, { -1067, 10, -3 }, { 933, 10, -3 }, { -2067, 10, -3 }, { -2567, 10, -3 }, { -2567, 10, -3 }, { 21354, 10, -4 }, { 12694, 10, -4 }, { -3567, 10, -3 }, { -3567, 10, -3 }, { -4067, 10, -3 }, { 3049, 10, -3 }, { 4067, 10, -3 }, { -921, 10, -4 }, { -921, 10, -4 }, { -1542, 10, -3 }, { -1542, 10, -3 }, { -1542, 10, -3 }, { -1542, 10, -3 }, { -921, 10, -4 }, { -921, 10, -4 }, { 10156, 10, -4 }, { 3253, 10, -4 }, { -1604, 10, -3 }, { -1377, 10, -3 }, { -5301, 10, -4 }, { -2257, 10, -3 }, { -2257, 10, -3 }, { 12046, 10, -4 }, { -4687, 10, -3 }, { 38148, 10, -4 }, { 46334, 10, -4 }, { 43192, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 8, 17, 17, 18, 19, 20, 22, 23 }, aid2 { 16, 21, 16, 20, 18, 19, 23, 22, 21, 24, 24 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 47, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B3800060000000000000000000000000160000000300000 00000000000001C000001E02000000000C0AE19E26328C93081440A8032DF2DC048288202F6720 0088019D2EC80E65368DB7399F2968E1A60098A9871888008E0000002000800000000000400100 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "methyl 2-[[(3,5-dichlorobenzoyl)-pentyl-amino]methyl]oxazole-4-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[[(3,5-dichlorophenyl)-oxomethyl]-pentylamino]methyl]-4-o xazolecarboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "methyl 2-[[(3,5-dichlorobenzoyl)-pentylamino]methyl]-1,3-oxazole-4-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "methyl 2-[[[3,5-bis(chloranyl)phenyl]carbonyl-pentyl-amino]methyl]-1,3-oxazole-4-car boxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[amyl-(3,5-dichlorobenzoyl)amino]methyl]oxazole-4-carboxy lic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C18H20Cl2N2O4/c1-3-4-5-6-22(10-16-21-15(11-26-16)18 (24)25-2)17(23)12-7-13(19)9-14(20)8-12/h7-9,11H,3-6,10H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "VYOBTFDIGGMOSD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 398080012, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H20Cl2N2O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3992684, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCCCN(CC1=NC(=CO1)C(=O)OC)C(=O)C2=CC(=CC(=C2)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCCCN(CC1=NC(=CO1)C(=O)OC)C(=O)C2=CC(=CC(=C2)Cl)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 726, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 398080012, 10, -6 } } }, count { heavy-atom 26, 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 } }