PC-Compound ::= { id { id cid 51198811 }, 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, 47, 48, 49 }, element { s, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 13, 13, 13, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 16, 18, 11, 12, 21, 25, 22, 26, 9, 12, 28, 11, 17, 34, 14, 16, 11, 13, 27, 12, 14, 29, 30, 31, 32, 33, 18, 16, 19, 20, 24, 35, 36, 37, 21, 38, 23, 39, 22, 23, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 11, bottom 13, below 27, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 54071, 10, -4 }, { 21537, 10, -4 }, { 49116, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 33292, 10, -4 }, { 35549, 10, -4 }, { 37891, 10, -4 }, { 3736, 10, -3 }, { 35103, 10, -4 }, { 31482, 10, -4 }, { 3917, 10, -3 }, { 47305, 10, -4 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 29672, 10, -4 }, { 50981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 33739, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 41004, 10, -4 }, { 27126, 10, -4 }, { 29963, 10, -4 }, { 30796, 10, -4 }, { 47953, 10, -4 }, { 53471, 10, -4 }, { 46657, 10, -4 }, { 41715, 10, -4 }, { 24531, 10, -4 }, { 25365, 10, -4 }, { 54625, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 39403, 10, -4 }, { 36261, 10, -4 }, { 28075, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { -13768, 10, -4 }, { 37239, 10, -4 }, { 14014, 10, -4 }, { -49646, 10, -4 }, { -59646, 10, -4 }, { 21059, 10, -4 }, { 4742, 10, -3 }, { -13768, 10, -4 }, { 30194, 10, -4 }, { 3833, 10, -4 }, { 38284, 10, -4 }, { 12969, 10, -4 }, { 31239, 10, -4 }, { -4257, 10, -4 }, { -29646, 10, -4 }, { -19646, 10, -4 }, { 5551, 10, -3 }, { -4257, 10, -4 }, { -34646, 10, -4 }, { -34646, 10, -4 }, { -44646, 10, -4 }, { -49646, 10, -4 }, { -44646, 10, -4 }, { 64646, 10, -4 }, { -44646, 10, -4 }, { -64646, 10, -4 }, { 25178, 10, -4 }, { 20411, 10, -4 }, { 73, 10, -2 }, { -627, 10, -4 }, { 25074, 10, -4 }, { 31888, 10, -4 }, { 37406, 10, -4 }, { 48068, 10, -4 }, { 58977, 10, -4 }, { 5105, 10, -3 }, { 759, 10, -4 }, { -31546, 10, -4 }, { -31546, 10, -4 }, { -47745, 10, -4 }, { 62124, 10, -4 }, { 70309, 10, -4 }, { 67167, 10, -4 }, { -39276, 10, -4 }, { -41546, 10, -4 }, { -50015, 10, -4 }, { -70015, 10, -4 }, { -67746, 10, -4 }, { -59276, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 9, 14, 15, 15, 19, 20, 21, 22 }, aid2 { 16, 18, 14, 16, 13, 18, 19, 20, 21, 23, 22, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 479, 10, 0 } }, { 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 6 }, { 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 2 }, { 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 8 }, { 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 '00000371E07B3800400000000000000000000000000160000000300000 00000000000001C000001E04100000000C2CC5DE06B28792C81408AC032572540082F8A0612A38 0888B5BEAC980D66BAA4F53B94302A64D611AAA807B0D0120E2000010000004000400002000000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-N-e thyl-propanamide" }, { 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-[[2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-oxoethyl]amino ]-N-ethylpropanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino ]-N-ethylpropanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanoylamino ]-N-ethyl-propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-N-e thyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C18H23N3O4S/c1-5-19-17(23)11(2)20-16(22)9-13-10-26- 18(21-13)12-6-7-14(24-3)15(8-12)25-4/h6-8,10-11H,5,9H2,1-4H3,(H,19,23)(H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "JMLXGRDHKGSCLD-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 { 19, 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 { 377140927, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H23N3O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 37745792, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCNC(=O)C(C)NC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCNC(=O)C(C)NC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC" }, { 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 { 118, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 377140927, 10, -6 } } }, count { heavy-atom 26, 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 4 } }