PC-Compound ::= { id { id cid 4087661 }, 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 }, element { s, f, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 18, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 16, 17, 26, 20, 11, 12, 13, 13, 19, 16, 19, 20, 21, 41, 9, 10, 27, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 14, 15, 16, 17, 18, 20, 37, 38, 39, 40, 22, 23, 24, 42, 25, 43, 26, 44, 26, 45 }, order { single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 2, 10, 0 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 55783, 10, -4 }, { 51815, 10, -4 }, { 43996, 10, -4 }, { 14631, 10, -4 }, { 64519, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 } }, y { { -19387, 10, -4 }, { -2, 10, 0 }, { -2679, 10, -4 }, { 866, 10, -3 }, { -634, 10, -3 }, { -2134, 10, -3 }, { -2, 10, 0 }, { 2866, 10, -3 }, { 2366, 10, -3 }, { 2366, 10, -3 }, { 1366, 10, -3 }, { 1366, 10, -3 }, { -134, 10, -3 }, { -634, 10, -3 }, { -3292, 10, -4 }, { -1634, 10, -3 }, { -1134, 10, -3 }, { 6213, 10, -4 }, { -1634, 10, -3 }, { -1134, 10, -3 }, { -2, 10, 0 }, { -2866, 10, -3 }, { -1134, 10, -3 }, { -2866, 10, -3 }, { -1134, 10, -3 }, { -2, 10, 0 }, { 3341, 10, -3 }, { 3341, 10, -3 }, { 22584, 10, -4 }, { 29486, 10, -4 }, { 29486, 10, -4 }, { 22584, 10, -4 }, { 7834, 10, -4 }, { 14737, 10, -4 }, { 14737, 10, -4 }, { 7834, 10, -4 }, { 4287, 10, -4 }, { 12106, 10, -4 }, { 8139, 10, -4 }, { -1944, 10, -3 }, { -25369, 10, -4 }, { -3403, 10, -3 }, { -597, 10, -3 }, { -3403, 10, -3 }, { -597, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 6, 13, 14, 14, 15, 21, 21, 22, 23, 24, 25 }, aid2 { 16, 17, 13, 19, 16, 19, 14, 15, 16, 17, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 496, 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 1 }, { 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 3 }, { 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 '00000371E07BA1004000000000000000000000000001200000003C5880 00000000005801FC00001F04100000000C08C1DA0C37F1D7C81008AC022773740083D0A9750AB8 09D8312864D8882832E0DDD184250C689402E8C9271801000E8000000000000000000000000000 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 "N-(4-fluorophenyl)-5-methyl-4-(1-piperidyl)thieno[2,3-d]pyri midine-6-carboxamide" }, { 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-(4-fluorophenyl)-5-methyl-4-(1-piperidinyl)-6-thieno[2,3-d ]pyrimidinecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(4-fluorophenyl)-5-methyl-4-piperidin-1-ylthieno[2,3-d]pyr imidine-6-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(4-fluorophenyl)-5-methyl-4-piperidin-1-yl-thieno[2,3-d]py rimidine-6-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(4-fluorophenyl)-5-methyl-4-piperidino-thieno[2,3-d]pyrimi dine-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C19H19FN4OS/c1-12-15-17(24-9-3-2-4-10-24)21-11-22-1 9(15)26-16(12)18(25)23-14-7-5-13(20)6-8-14/h5-8,11H,2-4,9-10H2,1H3,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "DGYZYLRONDIQIS-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 { 45, 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 { 37012636, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C19H19FN4OS" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 370443763, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(SC2=NC=NC(=C12)N3CCCCC3)C(=O)NC4=CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(SC2=NC=NC(=C12)N3CCCCC3)C(=O)NC4=CC=C(C=C4)F" }, { 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 { 864, 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 { 37012636, 10, -5 } } }, 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 2 } }