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A1D5E
A1D5E
Name:(2~{S},4~{R})-4-(2-azanylethylcarbamoyloxy)pyrrolidine-2-carboxylic acid
Formula:C8 H15 N3 O4
SMILES:NCCNC(=O)O[CH]1CN[CH](C1)C(O)=O
InChi:InChI=1S/C8H15N3O4/c9-1-2-10-8(14)15-5-3-6(7(12)13)11-4-5/h5-6,11H,1-4,9H2,(H,10,14)(H,12,13)/t5-,6+/m1/s1
Synonyms:4-((((2-AMINOETHYL)AMINO)CARBONYL)OXY)-L-PROLINE, (4R)-
Definition date:2024-01-04
Last modified:2024-06-28
Release date:2024-07-03
Identifier:(2~{S},4~{R})-4-(2-azanylethylcarbamoyloxy)pyrrolidine-2-carboxylic acid
Y4Y
Y4Y
Name:6-(aminomethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
Formula:C9 H8 N4 O4
SMILES:O=N(=O)c1cc2NC(=O)C(=O)Nc2cc1CN
InChi:InChI=1S/C9H8N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,3,10H2,(H,11,14)(H,12,15)
Definition date:2023-01-05
Last modified:2024-02-23
Release date:2024-02-28
Identifier:6-(aminomethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
RL0
RL0
Name:2-(3-chlorophenyl)-N-{6-[(methanesulfonyl)(methyl)amino]isoquinolin-4-yl}acetamide
Formula:C19 H18 Cl N3 O3 S
SMILES:Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)N(C)S(C)(=O)=O
InChi:InChI=1S/C19H18ClN3O3S/c1-23(27(2,25)26)16-7-6-14-11-21-12-18(17(14)10-16)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24)
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:2-(3-chlorophenyl)-N-{6-[(methanesulfonyl)(methyl)amino]isoquinolin-4-yl}acetamide
56C
56C
Name:N~5~-{N-[2-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethoxy)ethyl]carbamimidoyl}-L-ornithine
Formula:C14 H30 N7 O5
SMILES:NC(C(=O)O)CCCNC(=N)NCCOCCOCCOCC/N=[N+]=N
InChi:InChI=1S/C14H29N7O5/c15-12(13(22)23)2-1-3-18-14(16)19-4-6-24-8-10-26-11-9-25-7-5-20-21-17/h12,17H,1-11,15H2,(H3-,16,18,19,22,23)/p+1/t12-/m0/s1
Definition date:2015-08-03
Last modified:2023-11-03
Release date:2018-03-14
Identifier:N~5~-{N-[2-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethoxy)ethyl]carbamimidoyl}-L-ornithine
OHC
OHC
Name:2-[3-(acetamidomethyl)-5-chlorophenyl]-N-(4-methylpyridin-3-yl)acetamide
Formula:C17 H18 Cl N3 O2
SMILES:O=C(Nc1cnccc1C)Cc1cc(CNC(C)=O)cc(Cl)c1
InChi:InChI=1S/C17H18ClN3O2/c1-11-3-4-19-10-16(11)21-17(23)8-13-5-14(7-15(18)6-13)9-20-12(2)22/h3-7,10H,8-9H2,1-2H3,(H,20,22)(H,21,23)
Definition date:2023-08-17
Last modified:2023-11-03
Release date:2023-11-08
Identifier:2-[3-(acetamidomethyl)-5-chlorophenyl]-N-(4-methylpyridin-3-yl)acetamide
U3L
U3L
Name:(2M)-6-bromo-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxypyridin-4(1H)-one
Formula:C8 H8 Br N3 O2
SMILES:OC1=C(NC(Br)=CC1=O)C1=NCCN1
InChi:InChI=1S/C8H8BrN3O2/c9-5-3-4(13)7(14)6(12-5)8-10-1-2-11-8/h3,14H,1-2H2,(H,10,11)(H,12,13)
Definition date:2022-08-03
Last modified:2022-12-16
Release date:2022-12-21
Identifier:(2M)-6-bromo-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxypyridin-4(1H)-one
7N6
7N6
Name:(2R)-2-hydroxyhexanoic acid
Formula:C6 H12 O3
SMILES:CCCC[CH](O)C(O)=O
InChi:InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m1/s1
Definition date:2016-11-23
Last modified:2022-12-06
Release date:2018-05-09
Identifier:(2~{R})-2-oxidanylhexanoic acid
7OH
7OH
Name:Fe-Tetra(4-pyridyl)porphyrin
Formula:C40 H24 Fe N8
SMILES:[Fe]1N2C3=C(c4ccncc4)C5=NC(=C(c6ccncc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccncc9)c%10ccncc%10)C=C5
InChi:InChI=1S/C40H24N8.Fe/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25
Definition date:2021-10-08
Last modified:2022-08-12
Release date:2022-08-17
97Q
97Q
Name:2,8-bis(trifluoromethyl)quinolin-4-ol
Formula:C11 H5 F6 N O
SMILES:Oc1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C11H5F6NO/c12-10(13,14)6-3-1-2-5-7(19)4-8(11(15,16)17)18-9(5)6/h1-4H,(H,18,19)
Definition date:2017-04-27
Last modified:2021-06-25
Release date:2021-06-30
Identifier:2,8-bis(trifluoromethyl)quinolin-4-ol
FSY
FSY
Name:fevipiprant
Formula:C19 H17 F3 N2 O4 S
SMILES:OC(Cc1c3c(n(c1C)Cc2ccc(cc2C(F)(F)F)S(=O)(=O)C)nccc3)=O
InChi:InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)
Synonyms:(2-methyl-1-{[4-(methylsulfonyl)-2-(trifluoromethyl)phenyl]methyl}-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
Definition date:2018-04-16
Last modified:2021-03-13
Release date:2018-10-03
Identifier:(2-methyl-1-{[4-(methylsulfonyl)-2-(trifluoromethyl)phenyl]methyl}-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
2Y7
2Y7
Name:(S)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine
Formula:C19 H22 F N5 O2 S2
SMILES:FCCOc1c(OC)ccc(c1)c2nc(c(s2)C)C(Sc3nc(N)cc(n3)N)C
InChi:InChI=1S/C19H22FN5O2S2/c1-10-17(11(2)29-19-23-15(21)9-16(22)24-19)25-18(28-10)12-4-5-13(26-3)14(8-12)27-7-6-20/h4-5,8-9,11H,6-7H2,1-3H3,(H4,21,22,23,24)/t11-/m0/s1
Synonyms:2-{[(1S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine
Definition date:2014-04-10
Last modified:2021-03-13
Release date:2014-11-05
Identifier:2-{[(1S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine
7CH
7CH
Name:(2S,4aR,6R,7R,7aS)-6-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
Formula:C11 H13 N4 O6 P
SMILES:O=P3(OCC4OC(n2c1ncnc(N)c1cc2)C(O)C4O3)O
InChi:InChI=1S/C11H13N4O6P/c12-9-5-1-2-15(10(5)14-4-13-9)11-7(16)8-6(20-11)3-19-22(17,18)21-8/h1-2,4,6-8,11,16H,3H2,(H,17,18)(H2,12,13,14)/t6-,7-,8-,11-/m1/s1
Synonyms:7-CH-cAMP
Definition date:2013-12-16
Last modified:2021-03-01
Release date:2014-03-19
Identifier:(2S,4aR,6R,7R,7aS)-6-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
MBC
MBC
Name:2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-FURYL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE
Formula:C19 H16 N6 O
SMILES:n2c1c(ccc(C(=[N@H])N)c1)nc2c3oc(cc3)c4ccc(C(=[N@H])N)cc4
InChi:InChI=1S/C19H16N6O/c20-17(21)11-3-1-10(2-4-11)15-7-8-16(26-15)19-24-13-6-5-12(18(22)23)9-14(13)25-19/h1-9H,(H3,20,21)(H3,22,23)(H,24,25)
Synonyms:DB 293
Definition date:2006-08-18
Last modified:2021-03-01
Identifier:2-[5-(4-carbamimidoylphenyl)furan-2-yl]-1H-benzimidazole-5-carboximidamide
GFP
GFP
Name:2-deoxy-2-fluoro-1-O-phosphono-alpha-D-glucopyranose
Formula:C6 H12 F O8 P
SMILES:O=P(OC1OC(C(O)C(O)C1F)CO)(O)O
InChi:InChI=1S/C6H12FO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1
Synonyms:2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE-1-PHOSPHATE
Definition date:1999-07-08
Last modified:2020-07-17
Identifier:2-deoxy-2-fluoro-1-O-phosphono-alpha-D-glucopyranose
TBN
TBN
Name:'2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
Formula:C11 H14 N4 O4
SMILES:OCC3OC(n2ccc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1
Synonyms:7-DEAZAADENOSINE
Definition date:2003-06-23
Last modified:2020-06-17
Identifier:7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
2Y8
2Y8
Name:(R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine
Formula:C19 H22 F N5 O2 S2
SMILES:FCCOc1c(OC)ccc(c1)c2nc(c(s2)C)C(Sc3nc(N)cc(n3)N)C
InChi:InChI=1S/C19H22FN5O2S2/c1-10-17(11(2)29-19-23-15(21)9-16(22)24-19)25-18(28-10)12-4-5-13(26-3)14(8-12)27-7-6-20/h4-5,8-9,11H,6-7H2,1-3H3,(H4,21,22,23,24)/t11-/m1/s1
Synonyms:2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine
Definition date:2014-04-10
Last modified:2020-06-17
Release date:2014-11-05
Identifier:2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine
4LU
4LU
Name:1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol
Formula:C22 H30 N4 O9 P
SMILES:c1c3c4c(c(c1C)C)C(C)(CC=[N+]4C2=C(NC(NC2=O)=O)N3CC(C(C(O)COP(O)(O)=O)O)O)C
InChi:InChI=1S/C22H29N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h6-7,13-14,18,27-29H,5,8-9H2,1-4H3,(H3-,23,24,30,31,32,33,34)/p+1/t13-,14+,18-/m0/s1
Synonyms:prenylated-FMN iminium form
Definition date:2015-04-14
Last modified:2020-06-17
Release date:2015-06-17
Identifier:1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-yl)-D-ribitol
D8M
D8M
Name:2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide
Formula:C13 H19 N3 O4
SMILES:OC2C(CC(=O)NCc1ccccn1)OC(C2O)CN
InChi:InChI=1S/C13H19N3O4/c14-6-10-13(19)12(18)9(20-10)5-11(17)16-7-8-3-1-2-4-15-8/h1-4,9-10,12-13,18-19H,5-7,14H2,(H,16,17)/t9-,10+,12-,13+/m0/s1
Definition date:2017-10-23
Last modified:2020-04-17
Release date:2020-04-22
Identifier:2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide (non-preferred name)
B9U
B9U
Name:(2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide
Formula:C16 H22 N2 O3
SMILES:c1cccc2c1c(cn2)CC(NC(C(O)C(C)C)=O)CO
InChi:InChI=1S/C16H22N2O3/c1-10(2)15(20)16(21)18-12(9-19)7-11-8-17-14-6-4-3-5-13(11)14/h3-6,8,10,12,15,17,19-20H,7,9H2,1-2H3,(H,18,21)/t12-,15-/m0/s1
Definition date:2019-01-29
Last modified:2019-08-02
Release date:2019-08-07
Identifier:(2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide
GRV
GRV
Name:2-methyl-~{N}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide
Formula:C13 H17 N3 O
SMILES:CC(C)CNC(=O)c1n2ccccc2nc1C
InChi:InChI=1S/C13H17N3O/c1-9(2)8-14-13(17)12-10(3)15-11-6-4-5-7-16(11)12/h4-7,9H,8H2,1-3H3,(H,14,17)
Definition date:2018-06-01
Last modified:2019-04-05
Release date:2019-04-10
Identifier:2-methyl-~{N}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide
7JB
7JB
Name:~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide
Formula:C18 H17 N O4 S
SMILES:CC(C)(C)N[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
InChi:InChI=1S/C18H17NO4S/c1-18(2,3)19-24(22,23)11-8-9-14-15(10-11)17(21)13-7-5-4-6-12(13)16(14)20/h4-10,19H,1-3H3
Definition date:2016-11-02
Last modified:2018-11-09
Release date:2018-11-14
Identifier:~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide
7B2
7B2
Name:4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde
Formula:C27 H29 Cl N9 O
SMILES:Cn1c(C)c(C=O)c(c1C)c2nnc3n2ncc4c(C)n(C)c(C[n+]5cc6c(C)n(C)c(C)c6c(Cl)n5)c34
InChi:InChI=1S/C27H29ClN9O/c1-13-18-9-29-37-26(23-17(5)34(7)15(3)20(23)12-38)30-31-27(37)24(18)21(35(13)8)11-36-10-19-14(2)33(6)16(4)22(19)25(28)32-36/h9-10,12H,11H2,1-8H3/q+1
Definition date:2016-09-27
Last modified:2017-08-04
Release date:2017-08-09
Identifier:4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde
7G2
7G2
Name:3-fluoro-3'-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol
Formula:C13 H10 F N O3
SMILES:Oc1c(cc(cc1)c2ccc(c(c2)C=NO)O)F
InChi:InChI=1S/C13H10FNO3/c14-11-6-9(2-4-13(11)17)8-1-3-12(16)10(5-8)7-15-18/h1-7,16-18H/b15-7+
Definition date:2016-10-19
Last modified:2017-01-13
Release date:2017-01-18
Identifier:3-fluoro-3'-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol
79T
79T
Name:2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide
Formula:C24 H24 N6 O2
SMILES:CN(C)C(=O)C(=Cc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5)C#N
InChi:InChI=1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12-
Definition date:2016-09-19
Last modified:2016-10-21
Release date:2016-10-26
Identifier:2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide
54E
54E
Name:1-(2-chlorobiphenyl-4-yl)methanamine
Formula:C13 H12 Cl N
SMILES:Clc1cc(ccc1c2ccccc2)CN
InChi:InChI=1S/C13H12ClN/c14-13-8-10(9-15)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9,15H2
Definition date:2015-07-23
Last modified:2016-07-22
Release date:2016-07-27
Identifier:1-(2-chlorobiphenyl-4-yl)methanamine

 

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