PC-Compound ::= { id { id cid 56118052 }, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, element { s, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 16, 16, 16, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 15, 20, 22, 30, 25, 31, 29, 32, 17, 18, 11, 18, 39, 16, 17, 40, 12, 15, 12, 17, 33, 34, 14, 35, 36, 20, 15, 19, 21, 23, 24, 18, 37, 38, 22, 41, 42, 26, 43, 25, 27, 44, 28, 45, 26, 46, 29, 47, 29, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 54071, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45941, 10, -4 }, { 49116, 10, -4 }, { 21537, 10, -4 }, { 35549, 10, -4 }, { 33292, 10, -4 }, { 37891, 10, -4 }, { 35103, 10, -4 }, { 29672, 10, -4 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 33739, 10, -4 }, { 45981, 10, -4 }, { 3736, 10, -3 }, { 3917, 10, -3 }, { 31482, 10, -4 }, { 3732, 10, -3 }, { 50981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 27861, 10, -4 }, { 43684, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 31928, 10, -4 }, { 47751, 10, -4 }, { 41874, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 40063, 10, -4 }, { 29963, 10, -4 }, { 30796, 10, -4 }, { 24531, 10, -4 }, { 25365, 10, -4 }, { 425, 10, -2 }, { 41667, 10, -4 }, { 41715, 10, -4 }, { 27126, 10, -4 }, { 31951, 10, -4 }, { 54625, 10, -4 }, { 6001, 10, -3 }, { 21695, 10, -4 }, { 47328, 10, -4 }, { 6001, 10, -3 }, { 28284, 10, -4 }, { 53917, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 45079, 10, -4 }, { 36419, 10, -4 }, { 35047, 10, -4 } }, y { { -31516, 10, -4 }, { -67394, 10, -4 }, { -77394, 10, -4 }, { 74304, 10, -4 }, { -3734, 10, -4 }, { 19491, 10, -4 }, { 29672, 10, -4 }, { 331, 10, -3 }, { -31516, 10, -4 }, { -13915, 10, -4 }, { 37762, 10, -4 }, { -22005, 10, -4 }, { -47394, 10, -4 }, { 46897, 10, -4 }, { -37394, 10, -4 }, { 12446, 10, -4 }, { -478, 10, -3 }, { 20536, 10, -4 }, { -52394, 10, -4 }, { -22005, 10, -4 }, { -52394, 10, -4 }, { -62394, 10, -4 }, { 54987, 10, -4 }, { 47942, 10, -4 }, { -67394, 10, -4 }, { -62394, 10, -4 }, { 64123, 10, -4 }, { 57078, 10, -4 }, { 65168, 10, -4 }, { -62394, 10, -4 }, { -82394, 10, -4 }, { 82394, 10, -4 }, { -10448, 10, -4 }, { -18375, 10, -4 }, { 41229, 10, -4 }, { 33302, 10, -4 }, { 8979, 10, -4 }, { 16906, 10, -4 }, { 3032, 10, -3 }, { 2662, 10, -4 }, { -49294, 10, -4 }, { -16989, 10, -4 }, { -49294, 10, -4 }, { 54339, 10, -4 }, { 42927, 10, -4 }, { -65494, 10, -4 }, { 69139, 10, -4 }, { 57726, 10, -4 }, { -57024, 10, -4 }, { -59294, 10, -4 }, { -67763, 10, -4 }, { -87763, 10, -4 }, { -85494, 10, -4 }, { -77024, 10, -4 }, { 86038, 10, -4 }, { 8741, 10, -3 }, { 7875, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 12, 13, 13, 14, 14, 19, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 15, 20, 12, 15, 20, 19, 21, 23, 24, 22, 26, 25, 27, 28, 26, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 602, 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 7 }, { 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 10 }, { 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 '00000371E07B3800400000000000000000000000000160000000306000 00000000000001D000001E04100000000C0CC5DE06B28792C81408AC032572540082F8A0612A38 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-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-[(4-methoxyphen yl)methylamino]-2-oxo-ethyl]acetamide" }, { 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-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[2-[(4-methoxyphen yl)methylamino]-2-oxoethyl]acetamide" }, { 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-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-[(4-methox yphenyl)methylamino]-2-oxoethyl]acetamide" }, { 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-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-[(4-methox yphenyl)methylamino]-2-oxidanylidene-ethyl]ethanamide" }, { 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-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-keto-2-(p-anisy lamino)ethyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C23H25N3O5S/c1-29-18-7-4-15(5-8-18)12-24-22(28)13-2 5-21(27)11-17-14-32-23(26-17)16-6-9-19(30-2)20(10-16)31-3/h4-10,14H,11-13H2,1- 3H3,(H,24,28)(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "UDWOMSZLFJZZKL-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 { 26, 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 { 455151492, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C23H25N3O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 4555267, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC=C(C=C1)CNC(=O)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC=C(C=C1)CNC(=O)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)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 { 127, 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 { 455151492, 10, -6 } } }, count { heavy-atom 32, 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 4 } }