PC-Compounds ::= { { id { id cid 2930795 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 22, 23, 23, 24 }, aid2 { 11, 12, 15, 22, 15, 18, 11, 18, 28, 20, 23, 21, 24, 9, 10, 12, 11, 15, 13, 14, 25, 16, 26, 17, 27, 19, 29, 19, 30, 20, 31, 21, 32, 33, 34, 35, 24, 36, 37 }, order { single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 2366, 10, -3 }, { 53692, 10, -4 }, { 4834, 10, -3 }, { 25526, 10, -4 }, { 39538, 10, -4 }, { 37281, 10, -4 }, { 57172, 10, -4 }, { 2866, 10, -3 }, { 3675, 10, -3 }, { 2866, 10, -3 }, { 3366, 10, -3 }, { 2057, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 46261, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 35471, 10, -4 }, { 2866, 10, -3 }, { 41349, 10, -4 }, { 51294, 10, -4 }, { 63203, 10, -4 }, { 43159, 10, -4 }, { 53104, 10, -4 }, { 14674, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 45704, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 53816, 10, -4 }, { 61287, 10, -4 }, { 691, 10, -2 }, { 65119, 10, -4 }, { 40637, 10, -4 }, { 56749, 10, -4 } }, y { { 1424, 10, -4 }, { -4486, 10, -4 }, { -20959, 10, -4 }, { 19694, 10, -4 }, { 9514, 10, -4 }, { 35875, 10, -4 }, { 33784, 10, -4 }, { -13965, 10, -4 }, { -8087, 10, -4 }, { -23965, 10, -4 }, { 1424, 10, -4 }, { -8087, 10, -4 }, { -28965, 10, -4 }, { -28965, 10, -4 }, { -11177, 10, -4 }, { -38965, 10, -4 }, { -38965, 10, -4 }, { 18649, 10, -4 }, { -43965, 10, -4 }, { 26739, 10, -4 }, { 25694, 10, -4 }, { -7576, 10, -4 }, { 43965, 10, -4 }, { 4292, 10, -3 }, { -10003, 10, -4 }, { -25865, 10, -4 }, { -25865, 10, -4 }, { 8866, 10, -4 }, { -42065, 10, -4 }, { -42065, 10, -4 }, { -50165, 10, -4 }, { 2003, 10, -3 }, { -13473, 10, -4 }, { -9492, 10, -4 }, { -168, 10, -3 }, { 49629, 10, -4 }, { 47936, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 7, 8, 8, 9, 10, 10, 13, 14, 16, 17, 20, 23 }, aid2 { 11, 12, 20, 23, 21, 24, 9, 12, 11, 13, 14, 16, 17, 19, 19, 21, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 456, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C07B30004000000000000000000000000001200000003C40 0000000000000001F000001E04100000000C08C5DE06BE8992C81408AC0335F75C008380A4771A 3908D811B87CC808667AE0F5B994318866C401E8E9C798C8E08E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl 4-phenyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[oxo(2-pyrazinyl)methyl]amino]-4-phenyl-3-thiophenecarb oxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl 4-phenyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl 4-phenyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl 4-phenyl-2-(pyrazin-2-ylcarbonylamino)thiophene-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-phenyl-2-(pyrazinoylamino)thiophene-3-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H13N3O3S/c1-23-17(22)14-12(11-5-3-2-4-6-11)10- 24-16(14)20-15(21)13-9-18-7-8-19-13/h2-10H,1H3,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NXDCWCUSITUPPC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.06776246" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H13N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C3=NC=CN=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C3=NC=CN=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.06776246" } }, count { heavy-atom 24, 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 } } }