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J05
J05
表記:1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid
組成式:C14 H17 Br N4 O4 S
SMILES:CC(C)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O
InChi:InChI=1S/C14H17BrN4O4S/c1-14(2,24(21,22)23)13(20)16-7-12-9-19(18-17-12)8-10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,21,22,23)
定義日:2019-01-08
最終更新日:2024-09-27
公開日:2020-03-25
識別子（ID）:1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid
J0B
J0B
表記:1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
組成式:C13 H17 I N6 O
SMILES:CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc23
InChi:InChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1
定義日:2019-01-10
最終更新日:2024-09-27
公開日:2019-05-22
識別子（ID）:1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
J0E
J0E
表記:1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
組成式:C19 H22 N6 O2
SMILES:CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24
InChi:InChI=1S/C19H22N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h5-8,11,13,26H,2-4,9-10H2,1H3,(H2,20,21,22)/t13-/m1/s1
定義日:2019-01-10
最終更新日:2024-09-27
公開日:2019-05-22
識別子（ID）:1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
72F
72F
表記:N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
組成式:C31 H27 F3 N6 O3
SMILES:c4(C#Cc1c(ccc(c1)NC(=O)c2cccc(c2)C(F)(F)F)C)c3cncnc3n(CCOC)c4CC(C#N)C(=O)NC
InChi:InChI=1S/C31H27F3N6O3/c1-19-7-9-24(39-30(42)21-5-4-6-23(13-21)31(32,33)34)14-20(19)8-10-25-26-17-37-18-38-28(26)40(11-12-43-3)27(25)15-22(16-35)29(41)36-2/h4-7,9,13-14,17-18,22H,11-12,15H2,1-3H3,(H,36,41)(H,39,42)/t22-/m0/s1
別名:N-[3-({6-[(1E)-2-cyano-3-(methylamino)-3-oxoprop-1-en-1-yl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide inhibitor, bound form
定義日:2016-08-15
最終更新日:2024-09-27
公開日:2017-08-16
識別子（ID）:N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
72R
72R
表記:5-fluoranyl-1~{H}-indole-2,3-dione
組成式:C8 H4 F N O2
SMILES:Fc1ccc2NC(=O)C(=O)c2c1
InChi:InChI=1S/C8H4FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
定義日:2016-08-18
最終更新日:2024-09-27
公開日:2018-08-29
識別子（ID）:5-fluoranyl-1~{H}-indole-2,3-dione
J13
J13
表記:(1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate
組成式:C15 H26 N4 O7
SMILES:C1(C(C(C(C(C1)O)O)O)C(=O)[O-])NC(=O)CCCCCCCN=[N+]=[N-]
InChi:InChI=1S/C15H26N4O7/c16-19-17-7-5-3-1-2-4-6-8(20)18-10-9(15(25)26)11(21)13(23)14(24)12(10)22/h9-14,21-24H,1-7H2,(H,18,20)(H,25,26)/t9-,10+,11+,12-,13-,14-/m0/s1
定義日:2016-03-22
最終更新日:2024-09-27
公開日:2017-04-12
識別子（ID）:(1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate
72S
72S
表記:7-methyl-1~{H}-indole-2,3-dione
組成式:C9 H7 N O2
SMILES:Cc1cccc2C(=O)C(=O)Nc12
InChi:InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
定義日:2016-08-18
最終更新日:2024-09-27
公開日:2018-08-29
識別子（ID）:7-methyl-1~{H}-indole-2,3-dione
72T
72T
表記:7-(trifluoromethyl)-1~{H}-indole-2,3-dione
組成式:C9 H4 F3 N O2
SMILES:FC(F)(F)c1cccc2C(=O)C(=O)Nc12
InChi:InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)
定義日:2016-08-18
最終更新日:2024-09-27
公開日:2018-08-29
識別子（ID）:7-(trifluoromethyl)-1~{H}-indole-2,3-dione
72U
72U
表記:methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylate
組成式:C10 H7 N O4
SMILES:COC(=O)c1cccc2C(=O)C(=O)Nc12
InChi:InChI=1S/C10H7NO4/c1-15-10(14)6-4-2-3-5-7(6)11-9(13)8(5)12/h2-4H,1H3,(H,11,12,13)
定義日:2016-08-18
最終更新日:2024-09-27
公開日:2018-08-29
識別子（ID）:methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylate
73C
73C
表記:(2~{S})-2-azanyl-3-butoxy-propanoic acid
組成式:C7 H15 N O3
SMILES:CCCCOC[CH](N)C(O)=O
InChi:InChI=1S/C7H15NO3/c1-2-3-4-11-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1
定義日:2015-12-22
最終更新日:2024-09-27
公開日:2016-06-15
識別子（ID）:(2~{S})-2-azanyl-3-butoxy-propanoic acid
73F
73F
表記:1-(2-phenylethyl)indole-2,3-dione
組成式:C16 H13 N O2
SMILES:O=C1N(CCc2ccccc2)c3ccccc3C1=O
InChi:InChI=1S/C16H13NO2/c18-15-13-8-4-5-9-14(13)17(16(15)19)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2
定義日:2016-08-19
最終更新日:2024-09-27
公開日:2018-08-29
識別子（ID）:1-(2-phenylethyl)indole-2,3-dione
73H
73H
表記:5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione
組成式:C16 H12 F N O2
SMILES:Fc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1
InChi:InChI=1S/C16H12FNO2/c17-12-6-7-14-13(10-12)15(19)16(20)18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2
定義日:2016-08-19
最終更新日:2024-09-27
公開日:2018-08-29
識別子（ID）:5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione
73N
73N
表記:(2~{S})-5-carbamimidamido-2-(carboxyamino)pentanoic acid
組成式:C7 H14 N4 O4
SMILES:NC(=N)NCCC[CH](NC(O)=O)C(O)=O
InChi:InChI=1S/C7H14N4O4/c8-6(9)10-3-1-2-4(5(12)13)11-7(14)15/h4,11H,1-3H2,(H,12,13)(H,14,15)(H4,8,9,10)/t4-/m0/s1
定義日:2016-08-19
最終更新日:2024-09-27
公開日:2016-09-21
識別子（ID）:(2~{S})-5-carbamimidamido-2-(carboxyamino)pentanoic acid
73O
73O
表記:(2~{S})-2-azanyl-4-(4-hydroxyphenyl)butanoic acid
組成式:C10 H13 N O3
SMILES:N[CH](CCc1ccc(O)cc1)C(O)=O
InChi:InChI=1S/C10H13NO3/c11-9(10(13)14)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,9,12H,3,6,11H2,(H,13,14)/t9-/m0/s1
定義日:2016-08-19
最終更新日:2024-09-27
公開日:2016-09-21
識別子（ID）:(2~{S})-2-azanyl-4-(4-hydroxyphenyl)butanoic acid
73P
73P
表記:(2~{S})-6-azanyl-2-(carboxyamino)hexanoic acid
組成式:C7 H14 N2 O4
SMILES:NCCCC[CH](NC(O)=O)C(O)=O
InChi:InChI=1S/C7H14N2O4/c8-4-2-1-3-5(6(10)11)9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1
定義日:2016-08-19
最終更新日:2024-09-27
公開日:2016-09-21
識別子（ID）:(2~{S})-6-azanyl-2-(carboxyamino)hexanoic acid
J2C
J2C
表記:8-(2-chloroacetyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
組成式:C14 H17 Cl N2 O3 S
SMILES:ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3occc3
InChi:InChI=1S/C14H17ClN2O3S/c15-8-12(18)16-5-3-14(4-6-16)17(13(19)10-21-14)9-11-2-1-7-20-11/h1-2,7H,3-6,8-10H2
定義日:2021-03-24
最終更新日:2024-09-27
公開日:2022-02-16
識別子（ID）:8-(2-chloranylethanoyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
J2F
J2F
表記:(2~{S})-2-azanyl-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid
組成式:C16 H16 N2 O5
SMILES:N[CH](Cc1ccc(OCc2ccccc2[N+]([O-])=O)cc1)C(O)=O
InChi:InChI=1S/C16H16N2O5/c17-14(16(19)20)9-11-5-7-13(8-6-11)23-10-12-3-1-2-4-15(12)18(21)22/h1-8,14H,9-10,17H2,(H,19,20)/t14-/m0/s1
定義日:2022-08-04
最終更新日:2024-09-27
公開日:2022-09-21
識別子（ID）:(2~{S})-2-azanyl-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid
J30
J30
表記:4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane-1-thiol
組成式:C19 H24 N2 O S
SMILES:O=C(N3CCN(Cc1cccc2c1cccc2)CC3)CCCS
InChi:InChI=1S/C19H24N2OS/c22-19(9-4-14-23)21-12-10-20(11-13-21)15-17-7-3-6-16-5-1-2-8-18(16)17/h1-3,5-8,23H,4,9-15H2
定義日:2010-09-14
最終更新日:2024-09-27
識別子（ID）:1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-sulfanylbutan-1-one
J3D
J3D
表記:N-carboxy-L-cysteine
組成式:C4 H7 N O4 S
SMILES:C(S)C(C(O)=O)NC(=O)O
InChi:InChI=1S/C4H7NO4S/c6-3(7)2(1-10)5-4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
定義日:2018-08-06
最終更新日:2024-09-27
公開日:2019-08-07
識別子（ID）:N-carboxy-L-cysteine
J3H
J3H
表記:1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
組成式:C13 H18 N6 O
SMILES:CCC(=O)N1CCC[CH](C1)n2ncc3c(N)ncnc23
InChi:InChI=1S/C13H18N6O/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13/h6,8-9H,2-5,7H2,1H3,(H2,14,15,16)/t9-/m1/s1
定義日:2019-01-17
最終更新日:2024-09-27
公開日:2019-05-22
識別子（ID）:1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
J3K
J3K
表記:(2~{R})-1-azanylpropan-2-ol
組成式:C3 H9 N O
SMILES:C[CH](O)CN
InChi:InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1
定義日:2019-01-17
最終更新日:2024-09-27
公開日:2020-04-15
識別子（ID）:(2~{R})-1-azanylpropan-2-ol
J3N
J3N
表記:1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
組成式:C20 H22 N8 O
SMILES:CCC(=O)N1CCC[CH](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
InChi:InChI=1S/C20H22N8O/c1-2-15(29)27-7-3-4-14(10-27)28-20-16(18(21)24-11-25-20)17(26-28)13-8-12-5-6-22-19(12)23-9-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3,(H,22,23)(H2,21,24,25)/t14-/m1/s1
定義日:2019-01-18
最終更新日:2024-09-27
公開日:2019-05-22
識別子（ID）:1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
J3T
J3T
表記:[4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate
組成式:C10 H11 B N2 O4 S
SMILES:NC(=N)SCc1ccc(cc1)B2O[CH](O)C(=O)O2
InChi:InChI=1S/C10H11BN2O4S/c12-10(13)18-5-6-1-3-7(4-2-6)11-16-8(14)9(15)17-11/h1-4,8,14H,5H2,(H3,12,13)/t8-/m0/s1
定義日:2019-01-18
最終更新日:2024-09-27
公開日:2020-02-05
識別子（ID）:[4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate
75C
75C
表記:5'-({[(2R,3S)-3-amino-4-hydroxy-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadenosine
組成式:C25 H44 N9 O13 P S2
SMILES:O=P(O)(O)OCC(C(C(NCCC(NCCSC(C(N)CO)CS(NCC3C(O)C(O)C(n2c1ncnc(c1nc2)N)O3)(=O)=O)=O)=O)O)(C)C
InChi:InChI=1S/C25H44N9O13PS2/c1-25(2,10-46-48(41,42)43)20(39)23(40)29-4-3-16(36)28-5-6-49-15(13(26)8-35)9-50(44,45)33-7-14-18(37)19(38)24(47-14)34-12-32-17-21(27)30-11-31-22(17)34/h11-15,18-20,24,33,35,37-39H,3-10,26H2,1-2H3,(H,28,36)(H,29,40)(H2,27,30,31)(H2,41,42,43)/t13-,14+,15-,18+,19+,20-,24+/m0/s1
定義日:2016-08-26
最終更新日:2024-09-27
公開日:2016-09-14
識別子（ID）:5'-({[(2R,3S)-3-amino-4-hydroxy-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadenosine
J3X
J3X
表記:4-((5-bromofuran-2-yl)methyl)-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
組成式:C14 H16 Br Cl N2 O3 S
SMILES:ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(Br)cc3
InChi:InChI=1S/C14H16BrClN2O3S/c15-11-2-1-10(21-11)8-18-13(20)9-22-14(18)3-5-17(6-4-14)12(19)7-16/h1-2H,3-9H2
定義日:2021-04-02
最終更新日:2024-09-27
公開日:2022-02-16
識別子（ID）:4-[(5-bromanylfuran-2-yl)methyl]-8-(2-chloranylethanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

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