PC-Compound ::= { id { id cid 60613060 }, 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 { s, o, o, o, n, n, n, n, 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 9, 9, 10, 11, 11, 11, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21, 24, 24, 24, 25, 25, 25 }, aid2 { 12, 15, 17, 24, 18, 25, 13, 13, 20, 21, 10, 12, 22, 23, 10, 13, 26, 27, 15, 12, 14, 16, 17, 28, 29, 19, 30, 18, 19, 35, 23, 31, 32, 22, 33, 34, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, double, single, single, single, single, double, triple, triple, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 62479, 10, -4 }, { 37069, 10, -4 }, { 54389, 10, -4 }, { 57524, 10, -4 }, { 41701, 10, -4 }, { 46299, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 43511, 10, -4 }, { 49389, 10, -4 }, { 54389, 10, -4 }, { 54389, 10, -4 }, { 47579, 10, -4 }, { 45729, 10, -4 }, { 59389, 10, -4 }, { 6305, 10, -3 }, { 45729, 10, -4 }, { 54389, 10, -4 }, { 6305, 10, -3 }, { 45768, 10, -4 }, { 31756, 10, -4 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 28408, 10, -4 }, { 6305, 10, -3 }, { 38371, 10, -4 }, { 39204, 10, -4 }, { 4036, 10, -3 }, { 63034, 10, -4 }, { 68419, 10, -4 }, { 50908, 10, -4 }, { 50075, 10, -4 }, { 26183, 10, -4 }, { 33465, 10, -4 }, { 68419, 10, -4 }, { 31508, 10, -4 }, { 23039, 10, -4 }, { 25308, 10, -4 }, { 5995, 10, -3 }, { 68419, 10, -4 }, { 6615, 10, -3 } }, y { { -4632, 10, -4 }, { -4051, 10, -3 }, { -5051, 10, -3 }, { 23149, 10, -4 }, { 30194, 10, -4 }, { -4632, 10, -4 }, { 45329, 10, -4 }, { 5551, 10, -3 }, { 12969, 10, -4 }, { 4878, 10, -4 }, { -2051, 10, -3 }, { -1051, 10, -3 }, { 22104, 10, -4 }, { -2551, 10, -3 }, { 4878, 10, -4 }, { -2551, 10, -3 }, { -3551, 10, -3 }, { -4051, 10, -3 }, { -3551, 10, -3 }, { 3933, 10, -3 }, { 29149, 10, -4 }, { 37239, 10, -4 }, { 4742, 10, -3 }, { -3551, 10, -3 }, { -5551, 10, -3 }, { 16436, 10, -4 }, { 8509, 10, -4 }, { -2241, 10, -3 }, { 9894, 10, -4 }, { -2241, 10, -3 }, { 35863, 10, -4 }, { 4379, 10, -3 }, { 26431, 10, -4 }, { 23189, 10, -4 }, { -3861, 10, -3 }, { -30141, 10, -4 }, { -3241, 10, -3 }, { -40879, 10, -4 }, { -60879, 10, -4 }, { -5861, 10, -3 }, { -50141, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 10, 11, 11, 14, 16, 17, 18 }, aid2 { 12, 15, 10, 12, 15, 14, 16, 17, 19, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 537, 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 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 7 }, { 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 '00000371E07BB000400000000000000000000000000160000000300000 00000000000001C000001E04000000000C0CC5DE06B28793081408BC072572540082F8A0612A38 0888353EAC980D26BAA4F51B84302A64C611AAA807B0D0120E2000010000004000400002000000 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 "N,N-bis(cyanomethyl)-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl] 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 "N,N-bis(cyanomethyl)-2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl] acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N,N-bis(cyanomethyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol- 4-yl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N,N-bis(cyanomethyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol- 4-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N,N-bis(cyanomethyl)-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl] 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/C17H16N4O3S/c1-23-14-4-3-12(9-15(14)24-2)17-20-13(1 1-25-17)10-16(22)21(7-5-18)8-6-19/h3-4,9,11H,7-8,10H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "YVSNAAIUUQHIDO-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 { 16, 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 { 356094311, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C17H16N4O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 35639894, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)N(CC#N)CC#N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)N(CC#N)CC#N)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 { 128, 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 { 356094311, 10, -6 } } }, 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 } }