PC-Compounds ::= { { id { id cid 4193157 }, 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 }, element { s, s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 12, 16, 19, 13, 11, 12, 12, 13, 28, 7, 8, 20, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 11, 14, 15, 29, 16, 30, 17, 18, 31, 19, 32, 33 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 14, ltop 13, lbottom 29, right 15, rtop 16, rbottom 30, parity any, 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, 32, 33 }, conformers { { x { { 46783, 10, -4 }, { 98497, 10, -4 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 98497, 10, -4 }, { 108007, 10, -4 }, { 108007, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 65719, 10, -4 }, { 80719, 10, -4 }, { 79519, 10, -4 }, { 96581, 10, -4 }, { 113023, 10, -4 }, { 113023, 10, -4 } }, y { { -342, 10, -4 }, { -1525, 10, -4 }, { -9615, 10, -4 }, { 15753, 10, -4 }, { 7705, 10, -4 }, { 2705, 10, -4 }, { 12705, 10, -4 }, { -2295, 10, -4 }, { 17705, 10, -4 }, { 2705, 10, -4 }, { 12705, 10, -4 }, { 7705, 10, -4 }, { -955, 10, -4 }, { -955, 10, -4 }, { -9615, 10, -4 }, { -9615, 10, -4 }, { -17705, 10, -4 }, { -14615, 10, -4 }, { -4615, 10, -4 }, { 3782, 10, -4 }, { -3121, 10, -4 }, { 18531, 10, -4 }, { 11629, 10, -4 }, { -7044, 10, -4 }, { -7044, 10, -4 }, { 22455, 10, -4 }, { 22455, 10, -4 }, { 13075, 10, -4 }, { 4414, 10, -4 }, { -14984, 10, -4 }, { -23602, 10, -4 }, { -18259, 10, -4 }, { -971, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 4, 10, 14, 16, 17, 18 }, aid2 { 10, 12, 16, 19, 11, 12, 11, 15, 17, 18, 19 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 361, 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 '00000371C07320006000000000000000000000000001624000003000 0000000000005801E000001E0410000000080885D600B19192C81008AC012572740083F0A96108 3949981C3040C8882022E0991084000028910268C9A71000000000000000000000000000000000 000200000000000000'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 "N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(2-thienyl) prop-2-enamide" }, { 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 "N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-thiophen-2- yl-2-propenamide" }, { 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 "N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-thio phen-2-ylprop-2-enamide" }, { 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 "N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-thiophen-2- ylprop-2-enamide" }, { 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 "N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-thiophen-2- yl-prop-2-enamide" }, { 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 "N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(2-thienyl) acrylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H14N2OS2/c17-13(8-7-10-4-3-9-18-10)16-14-15-11 -5-1-2-6-12(11)19-14/h3-4,7-9H,1-2,5-6H2,(H,15,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SRXIRAVQDMNAFE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 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 "290.05475542" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H14N2OS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "290.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)N=C(S2)NC(=O)C=CC3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)N=C(S2)NC(=O)C=CC3=CC=CS3" }, { 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 { 985, 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 "290.05475542" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }