PC-Compound ::= { id { id cid 1107222 }, 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, 58, 59, 60 }, element { s, o, o, o, o, o, n, n, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 23, 23, 23, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 18, 22, 24, 25, 27, 26, 28, 25, 26, 11, 12, 17, 13, 14, 23, 19, 20, 25, 22, 24, 50, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 16, 18, 21, 19, 39, 40, 24, 41, 42, 20, 43, 44, 45, 46, 22, 26, 47, 48, 49, 29, 51, 52, 30, 53, 54, 55, 56, 57, 58, 59, 60 }, order { 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 81424, 10, -4 }, { 9726, 10, -3 }, { 3732, 10, -3 }, { 77852, 10, -4 }, { 45981, 10, -4 }, { 94315, 10, -4 }, { 11726, 10, -3 }, { 12726, 10, -3 }, { 54641, 10, -4 }, { 9726, 10, -3 }, { 11226, 10, -3 }, { 12726, 10, -3 }, { 11726, 10, -3 }, { 13226, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 11226, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 81424, 10, -4 }, { 8726, 10, -3 }, { 13226, 10, -3 }, { 10226, 10, -3 }, { 45981, 10, -4 }, { 8453, 10, -3 }, { 2866, 10, -3 }, { 80958, 10, -4 }, { 2, 10, 0 }, { 7428, 10, -3 }, { 10751, 10, -3 }, { 10751, 10, -3 }, { 133086, 10, -4 }, { 126183, 10, -4 }, { 111434, 10, -4 }, { 118336, 10, -4 }, { 137009, 10, -4 }, { 137009, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 118086, 10, -4 }, { 111183, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 12689, 10, -3 }, { 13536, 10, -3 }, { 137629, 10, -4 }, { 10036, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 86428, 10, -4 }, { 84784, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 78895, 10, -4 }, { 7014, 10, -3 }, { 69665, 10, -4 } }, y { { -7369, 10, -4 }, { -16642, 10, -4 }, { -4321, 10, -4 }, { 25674, 10, -4 }, { -19321, 10, -4 }, { 20294, 10, -4 }, { -16642, 10, -4 }, { -33962, 10, -4 }, { -4321, 10, -4 }, { 679, 10, -4 }, { -25302, 10, -4 }, { -16642, 10, -4 }, { -33962, 10, -4 }, { -25302, 10, -4 }, { 5679, 10, -4 }, { 10679, 10, -4 }, { -7982, 10, -4 }, { -4321, 10, -4 }, { 5679, 10, -4 }, { -9321, 10, -4 }, { 8726, 10, -4 }, { 679, 10, -4 }, { -42622, 10, -4 }, { -7982, 10, -4 }, { -9321, 10, -4 }, { 18231, 10, -4 }, { -9321, 10, -4 }, { 3518, 10, -3 }, { -4321, 10, -4 }, { 42622, 10, -4 }, { -21317, 10, -4 }, { -29287, 10, -4 }, { -14521, 10, -4 }, { -10536, 10, -4 }, { -36083, 10, -4 }, { -40068, 10, -4 }, { -29287, 10, -4 }, { -21317, 10, -4 }, { 15428, 10, -4 }, { 15428, 10, -4 }, { -5861, 10, -4 }, { -1876, 10, -4 }, { 11505, 10, -4 }, { 4602, 10, -4 }, { -14071, 10, -4 }, { -14071, 10, -4 }, { -45723, 10, -4 }, { -47992, 10, -4 }, { -39522, 10, -4 }, { 6048, 10, -4 }, { -14071, 10, -4 }, { -14071, 10, -4 }, { 32259, 10, -4 }, { 40059, 10, -4 }, { 1048, 10, -4 }, { -1221, 10, -4 }, { -9691, 10, -4 }, { 46763, 10, -4 }, { 47237, 10, -4 }, { 38482, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 15, 15, 21 }, aid2 { 18, 22, 18, 21, 22 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 628, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07BB8004000000000000000000000000001200000002C5800 000000000058018000001E04100000000C00E1D806028983C004088C0201D05800830080650819 008811884CC808663AE0B4B99E118866D601E8E9469811020E8000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "diethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyrid ine-3,6-dicarboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[2-(4-methyl-1-piperazinyl)-1-oxoethyl]amino]-5,7-dihydro -4H-thieno[2,3-c]pyridine-3,6-dicarboxylic acid diethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "diethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyrid ine-3,6-dicarboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "diethyl 2-[2-(4-methylpiperazin-1-yl)ethanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyrid ine-3,6-dicarboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[2-(4-methylpiperazino)acetyl]amino]-5,7-dihydro-4H-thien o[2,3-c]pyridine-3,6-dicarboxylic acid diethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C20H30N4O5S/c1-4-28-19(26)17-14-6-7-24(20(27)29-5-2 )12-15(14)30-18(17)21-16(25)13-23-10-8-22(3)9-11-23/h4-13H2,1-3H3,(H,21,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "FORSGYLNDOHCBM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 19, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 438193691, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C20H30N4O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 438541, 10, -3 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1=C(SC2=C1CCN(C2)C(=O)OCC)NC(=O)CN3CCN(CC3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1=C(SC2=C1CCN(C2)C(=O)OCC)NC(=O)CN3CCN(CC3)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 12, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 438193691, 10, -6 } } }, count { heavy-atom 30, 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 7 } }