PC-Compounds ::= { { id { id cid 25237301 }, 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 }, element { s, o, n, n, n, 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, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18 }, aid2 { 7, 13, 12, 4, 12, 24, 10, 16, 18, 7, 8, 11, 12, 13, 19, 10, 14, 16, 15, 20, 21, 22, 23, 17, 25, 26, 27, 28, 29, 18, 30, 31 }, order { single, single, double, single, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 10, rtop 9, rbottom 15, parity same, type planar } }, 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 }, conformers { { x { { 54071, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 37891, 10, -4 }, { 45981, 10, -4 }, { 40981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2838, 10, -3 }, { 45981, 10, -4 }, { 50981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 37336, 10, -4 }, { 26464, 10, -4 }, { 22484, 10, -4 }, { 30296, 10, -4 }, { 54625, 10, -4 }, { 31951, 10, -4 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { 28184, 10, -4 }, { 7306, 10, -4 }, { 7306, 10, -4 }, { -2694, 10, -4 }, { -32694, 10, -4 }, { 28184, 10, -4 }, { 22306, 10, -4 }, { 37694, 10, -4 }, { -17694, 10, -4 }, { -7694, 10, -4 }, { 25094, 10, -4 }, { 12306, 10, -4 }, { 37694, 10, -4 }, { -22694, 10, -4 }, { -2694, 10, -4 }, { -22694, 10, -4 }, { -32694, 10, -4 }, { -37694, 10, -4 }, { 4271, 10, -3 }, { 3099, 10, -3 }, { 23178, 10, -4 }, { 19197, 10, -4 }, { 4271, 10, -3 }, { 10406, 10, -4 }, { -19594, 10, -4 }, { 2675, 10, -4 }, { 406, 10, -4 }, { -8064, 10, -4 }, { -19594, 10, -4 }, { -35794, 10, -4 }, { -43894, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 6, 8, 9, 9, 14, 17 }, aid2 { 7, 13, 16, 18, 7, 8, 13, 14, 16, 17, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 332, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 3 }, { 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 "2021.05.07" }, value binary '00000371C07320004000000000000000000000000001200000002C00 0000000000000001E000001E04180000000C08C5DA04BE81926A1008AC03317754009380A0350A 305AD8393864D80820F2E09591842108608800E8C9071800000E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-methyl-N-[(E)-1-(3-pyridyl)ethylideneamino]thiophene-2-c arboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-methyl-N-[(E)-1-(3-pyridinyl)ethylideneamino]-2-thiophen ecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-methyl-N-[(E)-1-pyridin-3-ylethylideneamin o]thiophene-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-methyl-N-[(E)-1-pyridin-3-ylethylideneamino]thiophene-2- carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-methyl-N-[(E)-1-pyridin-3-ylethylideneamino]thiophene-2- carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-methyl-N-[(E)-1-(3-pyridyl)ethylideneamino]thiophene-2-c arboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H13N3OS/c1-9-5-7-18-12(9)13(17)16-15-10(2)11-4 -3-6-14-8-11/h3-8H,1-2H3,(H,16,17)/b15-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RFKQFMTXGRAMIT-XNTDXEJSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "259.07793322" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H13N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "259.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC=C1)C(=O)NN=C(C)C2=CN=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC=C1)C(=O)N/N=C(\C)/C2=CN=CC=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 826, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "259.07793322" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }