3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one

C251H254F6N30O24S9 — CID 158737188

IUPAC3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one
SMILES[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCC/C(=C\Cn3ccnc3C=C)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(CNC(=O)c3cccnc3F)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(OC/C=C(\C)C(=O)COc3c(F)c(F)cc(F)c3F)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(OCC(=O)C=C(C)C)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(OCCNC(=O)n3nc(C)cc3C)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(OCc3nsc(F)n3)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(SCc3ccccc3C(=O)C=C(C)C)C1)C2
InChIInChI=1S/C40H37F4N3O5S.C40H41N3O3S2.C36H40N6O4S.C35H34FN5O3S.C35H35N5O2S.C34H37N3O4S.C31H30FN5O3S2/c1-24(33(49)23-52-40-37(43)30(41)19-31(42)38(40)44)14-18-51-26-9-6-15-46(21-26)16-13-36(50)47-17-12-29-35(22-47)53-34(39(29)45-2)20-32(48)28-11-5-8-25-7-3-4-10-27(25)28;1-27(2)22-35(44)32-15-7-5-11-29(32)26-47-30-13-9-19-42(24-30)20-18-39(46)43-21-17-34-38(25-43)48-37(40(34)41-3)23-36(45)33-16-8-12-28-10-4-6-14-31(28)33;1-24-20-25(2)42(39-24)36(45)38-15-19-46-27-10-7-16-40(22-27)17-14-34(44)41-18-13-30-33(23-41)47-32(35(30)37-3)21-31(43)29-12-6-9-26-8-4-5-11-28(26)29;1-37-33-27-13-18-41(22-31(27)45-30(33)19-29(42)26-11-4-9-24-8-2-3-10-25(24)26)32(43)14-17-40-16-6-7-23(21-40)20-39-35(44)28-12-5-15-38-34(28)36;1-3-33-37-16-21-39(33)19-13-25-8-7-17-38(23-25)18-15-34(42)40-20-14-29-32(24-40)43-31(35(29)36-2)22-30(41)28-12-6-10-26-9-4-5-11-27(26)28;1-23(2)18-25(38)22-41-26-10-7-15-36(20-26)16-14-33(40)37-17-13-29-32(21-37)42-31(34(29)35-3)19-30(39)28-12-6-9-24-8-4-5-11-27(24)28;1-33-30-24-11-15-37(29(39)12-14-36-13-5-8-21(17-36)40-19-28-34-31(32)42-35-28)18-27(24)41-26(30)16-25(38)23-10-4-7-20-6-2-3-9-22(20)23/h3-5,7-8,10-11,14,19,26H,6,9,12-13,15-18,20-23H2,1H3;4-8,10-12,14-16,22,30H,9,13,17-21,23-26H2,1-2H3;4-6,8-9,11-12,20,27H,7,10,13-19,21-23H2,1-2H3,(H,38,45);2-5,8-12,15,23H,6-7,13-14,16-22H2,(H,39,44);3-6,9-13,16,21H,1,7-8,14-15,17-20,22-24H2;4-6,8-9,11-12,18,26H,7,10,13-17,19-22H2,1-2H3;2-4,6-7,9-10,21H,5,8,11-19H2/b24-14+;;;;25-13+;;
InChIKeyILVCVAUFEQTSLN-WDIXTEBASA-N
MW4477.57 g/mol
LogP46.72
Rot. Bonds71

About 3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one

3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one (PubChem CID 158737188) has the molecular formula C251H254F6N30O24S9 and a molecular weight of 4477.57 g/mol. Its IUPAC name is 3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one
PubChem CID158737188
Molecular FormulaC251H254F6N30O24S9
Molecular Weight4477.57 g/mol
Exact Mass4473.70
IUPAC Name3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one
SMILES[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCC/C(=C\Cn3ccnc3C=C)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(CNC(=O)c3cccnc3F)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(OC/C=C(\C)C(=O)COc3c(F)c(F)cc(F)c3F)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(OCC(=O)C=C(C)C)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(OCCNC(=O)n3nc(C)cc3C)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(OCc3nsc(F)n3)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(SCc3ccccc3C(=O)C=C(C)C)C1)C2
InChIInChI=1S/C40H37F4N3O5S.C40H41N3O3S2.C36H40N6O4S.C35H34FN5O3S.C35H35N5O2S.C34H37N3O4S.C31H30FN5O3S2/c1-24(33(49)23-52-40-37(43)30(41)19-31(42)38(40)44)14-18-51-26-9-6-15-46(21-26)16-13-36(50)47-17-12-29-35(22-47)53-34(39(29)45-2)20-32(48)28-11-5-8-25-7-3-4-10-27(25)28;1-27(2)22-35(44)32-15-7-5-11-29(32)26-47-30-13-9-19-42(24-30)20-18-39(46)43-21-17-34-38(25-43)48-37(40(34)41-3)23-36(45)33-16-8-12-28-10-4-6-14-31(28)33;1-24-20-25(2)42(39-24)36(45)38-15-19-46-27-10-7-16-40(22-27)17-14-34(44)41-18-13-30-33(23-41)47-32(35(30)37-3)21-31(43)29-12-6-9-26-8-4-5-11-28(26)29;1-37-33-27-13-18-41(22-31(27)45-30(33)19-29(42)26-11-4-9-24-8-2-3-10-25(24)26)32(43)14-17-40-16-6-7-23(21-40)20-39-35(44)28-12-5-15-38-34(28)36;1-3-33-37-16-21-39(33)19-13-25-8-7-17-38(23-25)18-15-34(42)40-20-14-29-32(24-40)43-31(35(29)36-2)22-30(41)28-12-6-10-26-9-4-5-11-27(26)28;1-23(2)18-25(38)22-41-26-10-7-15-36(20-26)16-14-33(40)37-17-13-29-32(21-37)42-31(34(29)35-3)19-30(39)28-12-6-9-24-8-4-5-11-27(24)28;1-33-30-24-11-15-37(29(39)12-14-36-13-5-8-21(17-36)40-19-28-34-31(32)42-35-28)18-27(24)41-26(30)16-25(38)23-10-4-7-20-6-2-3-9-22(20)23/h3-5,7-8,10-11,14,19,26H,6,9,12-13,15-18,20-23H2,1H3;4-8,10-12,14-16,22,30H,9,13,17-21,23-26H2,1-2H3;4-6,8-9,11-12,20,27H,7,10,13-19,21-23H2,1-2H3,(H,38,45);2-5,8-12,15,23H,6-7,13-14,16-22H2,(H,39,44);3-6,9-13,16,21H,1,7-8,14-15,17-20,22-24H2;4-6,8-9,11-12,18,26H,7,10,13-17,19-22H2,1-2H3;2-4,6-7,9-10,21H,5,8,11-19H2/b24-14+;;;;25-13+;;
InChIKeyILVCVAUFEQTSLN-WDIXTEBASA-N
XLogP46.72
TPSA544.73 Ų
H-Bond Donors2
H-Bond Acceptors47
Rotatable Bonds71
Heavy Atoms320
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004477.57
LogP ≤ 546.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1047

Analyze 3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one?
The IUPAC name of 3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one (CID 158737188) is 3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one?
The canonical SMILES for 3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one is [C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCC/C(=C\Cn3ccnc3C=C)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(CNC(=O)c3cccnc3F)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(OC/C=C(\C)C(=O)COc3c(F)c(F)cc(F)c3F)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(OCC(=O)C=C(C)C)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(OCCNC(=O)n3nc(C)cc3C)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(OCc3nsc(F)n3)C1)C2.[C-]#[N+]c1c(CC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCC(SCc3ccccc3C(=O)C=C(C)C)C1)C2.
What is the InChIKey of 3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one?
The InChIKey is ILVCVAUFEQTSLN-WDIXTEBASA-N. The full InChI is InChI=1S/C40H37F4N3O5S.C40H41N3O3S2.C36H40N6O4S.C35H34FN5O3S.C35H35N5O2S.C34H37N3O4S.C31H30FN5O3S2/c1-24(33(49)23-52-40-37(43)30(41)19-31(42)38(40)44)14-18-51-26-9-6-15-46(21-26)16-13-36(50)47-17-12-29-35(22-47)53-34(39(29)45-2)20-32(48)28-11-5-8-25-7-3-4-10-27(25)28;1-27(2)22-35(44)32-15-7-5-11-29(32)26-47-30-13-9-19-42(24-30)20-18-39(46)43-21-17-34-38(25-43)48-37(40(34)41-3)23-36(45)33-16-8-12-28-10-4-6-14-31(28)33;1-24-20-25(2)42(39-24)36(45)38-15-19-46-27-10-7-16-40(22-27)17-14-34(44)41-18-13-30-33(23-41)47-32(35(30)37-3)21-31(43)29-12-6-9-26-8-4-5-11-28(26)29;1-37-33-27-13-18-41(22-31(27)45-30(33)19-29(42)26-11-4-9-24-8-2-3-10-25(24)26)32(43)14-17-40-16-6-7-23(21-40)20-39-35(44)28-12-5-15-38-34(28)36;1-3-33-37-16-21-39(33)19-13-25-8-7-17-38(23-25)18-15-34(42)40-20-14-29-32(24-40)43-31(35(29)36-2)22-30(41)28-12-6-10-26-9-4-5-11-27(26)28;1-23(2)18-25(38)22-41-26-10-7-15-36(20-26)16-14-33(40)37-17-13-29-32(21-37)42-31(34(29)35-3)19-30(39)28-12-6-9-24-8-4-5-11-27(24)28;1-33-30-24-11-15-37(29(39)12-14-36-13-5-8-21(17-36)40-19-28-34-31(32)42-35-28)18-27(24)41-26(30)16-25(38)23-10-4-7-20-6-2-3-9-22(20)23/h3-5,7-8,10-11,14,19,26H,6,9,12-13,15-18,20-23H2,1H3;4-8,10-12,14-16,22,30H,9,13,17-21,23-26H2,1-2H3;4-6,8-9,11-12,20,27H,7,10,13-19,21-23H2,1-2H3,(H,38,45);2-5,8-12,15,23H,6-7,13-14,16-22H2,(H,39,44);3-6,9-13,16,21H,1,7-8,14-15,17-20,22-24H2;4-6,8-9,11-12,18,26H,7,10,13-17,19-22H2,1-2H3;2-4,6-7,9-10,21H,5,8,11-19H2/b24-14+;;;;25-13+;;.
What are the key properties of 3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one?
3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one has a molecular weight of 4477.57 g/mol, XLogP of 46.72, 71 rotatable bonds, 2 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-[2-(2-ethenylimidazol-1-yl)ethylidene]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;2-fluoro-N-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]methyl]pyridine-3-carboxamide;3-[3-[(5-fluoro-1,2,4-thiadiazol-3-yl)methoxy]piperidin-1-yl]-1-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propan-1-one;N-[2-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxyethyl]-3,5-dimethylpyrazole-1-carboxamide;1-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-4-methylpent-3-en-2-one;(E)-5-[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]oxy-3-methyl-1-(2,3,5,6-tetrafluorophenoxy)pent-3-en-2-one;1-[2-[[1-[3-[3-isocyano-2-(2-naphthalen-1-yl-2-oxoethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxopropyl]piperidin-3-yl]sulfanylmethyl]phenyl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 158737188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).