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N40
N40
表記:3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide
組成式:C24 H45 N3 O5 S
SMILES:C(CCCCCCC)S(NC(CC1CCCCC1)C(NC(CO)CC2CCNC2=O)=O)(=O)=O
InChi:InChI=1S/C24H45N3O5S/c1-2-3-4-5-6-10-15-33(31,32)27-22(16-19-11-8-7-9-12-19)24(30)26-21(18-28)17-20-13-14-25-23(20)29/h19-22,27-28H,2-18H2,1H3,(H,25,29)(H,26,30)/t20-,21-,22-/m0/s1
別名:3-cyclohexyl-N~2~-(octylsulfonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide (bound form)
定義日:2016-09-12
最終更新日:2024-09-27
公開日:2016-11-23
識別子（ID）:3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide
368
368
表記:(1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE
組成式:C18 H21 B N4 O5
SMILES:O=C(OC(c1ccc(cc1)B2OCC(O2)CO)CNC(=[N@H])N)c3cccnc3
InChi:InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1
定義日:2005-05-20
最終更新日:2024-09-27
識別子（ID）:(1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate
N42
N42
表記:N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide
組成式:C38 H41 N5 O5
SMILES:C=[C@H]C(=O)Nc2c(C(=O)N1CCOCC1)ccc(c2)NC3=CC(=CN(C3=O)C)c4cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C
InChi:InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45)
定義日:2016-04-20
最終更新日:2024-09-27
公開日:2017-04-19
識別子（ID）:N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide
36D
36D
表記:N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butanoyl]-L-norvaline
組成式:C13 H20 N2 O4 S
SMILES:O=C(O)C(NC(=O)C(O)C(N)Cc1sccc1)CCC
InChi:InChI=1S/C13H20N2O4S/c1-2-4-10(13(18)19)15-12(17)11(16)9(14)7-8-5-3-6-20-8/h3,5-6,9-11,16H,2,4,7,14H2,1H3,(H,15,17)(H,18,19)/t9-,10-,11+/m0/s1
定義日:2014-06-24
最終更新日:2024-09-27
公開日:2015-07-29
識別子（ID）:N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butanoyl]-L-norvaline
N4F
N4F
表記:1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one
組成式:C9 H12 N2 O S
SMILES:CCC(=O)N1CCc2ncsc2C1
InChi:InChI=1S/C9H12N2OS/c1-2-9(12)11-4-3-7-8(5-11)13-6-10-7/h6H,2-5H2,1H3
定義日:2022-08-11
最終更新日:2024-09-27
公開日:2022-09-28
識別子（ID）:1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one
N4U
N4U
表記:~{N}-(2-methylpyrimidin-5-yl)propanamide
組成式:C8 H11 N3 O
SMILES:CCC(=O)Nc1cnc(C)nc1
InChi:InChI=1S/C8H11N3O/c1-3-8(12)11-7-4-9-6(2)10-5-7/h4-5H,3H2,1-2H3,(H,11,12)
定義日:2022-08-12
最終更新日:2024-09-27
公開日:2022-09-28
識別子（ID）:~{N}-(2-methylpyrimidin-5-yl)propanamide
37O
37O
表記:N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide
組成式:C35 H40 N8 O4
SMILES:O=C(Nc1ccc(cc1)CN4c2nc(ncc2CN(c3cc(OC)cc(OC)c3)C4=O)Nc5ccc(cc5)N6CCN(C)CC6)CC
InChi:InChI=1S/C35H40N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h6-13,18-21H,5,14-17,22-23H2,1-4H3,(H,37,44)(H,36,38,39)
定義日:2014-07-01
最終更新日:2024-09-27
公開日:2014-10-29
識別子（ID）:N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide
37Q
37Q
表記:N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide
組成式:C20 H16 N6 O
SMILES:O=C(C=C)Nc1ccc2ncn(c2c1)c4nc(Nc3ccccc3)cnc4
InChi:InChI=1S/C20H16N6O/c1-2-20(27)24-15-8-9-16-17(10-15)26(13-22-16)19-12-21-11-18(25-19)23-14-6-4-3-5-7-14/h2-13H,1H2,(H,23,25)(H,24,27)
定義日:2014-07-01
最終更新日:2024-09-27
公開日:2015-01-14
識別子（ID）:N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide
N5U
N5U
表記:1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one
組成式:C12 H19 N3 O
SMILES:CCC(=O)N1CCCC[CH]1c2cncn2C
InChi:InChI=1S/C12H19N3O/c1-3-12(16)15-7-5-4-6-10(15)11-8-13-9-14(11)2/h8-10H,3-7H2,1-2H3/t10-/m1/s1
定義日:2022-08-12
最終更新日:2024-09-27
公開日:2022-09-28
識別子（ID）:1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one
38A
38A
表記:(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol
組成式:C12 H18 O3
SMILES:OCc1c(c(c(c(c1C)CO)C)CO)C
InChi:InChI=1S/C12H18O3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h13-15H,4-6H2,1-3H3
定義日:2014-07-03
最終更新日:2024-09-27
公開日:2015-02-04
識別子（ID）:(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol
N63
N63
表記:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
組成式:C22 H30 F3 N3 O8 S
SMILES:FC(F)(F)c1cccc(c1)COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C22H30F3N3O8S/c1-12(2)8-16(28-21(32)36-11-13-4-3-5-15(9-13)22(23,24)25)19(30)27-17(20(31)37(33,34)35)10-14-6-7-26-18(14)29/h3-5,9,12,14,16-17,20,31H,6-8,10-11H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t14-,16-,17-,20?/m0/s1
定義日:2022-01-19
最終更新日:2024-09-27
公開日:2022-05-04
識別子（ID）:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
N65
N65
表記:(2~{S})-2-azanyl-6-[(~{E})-pentan-2-ylideneamino]hexanal
組成式:C11 H22 N2 O2
SMILES:CCCC(C)=NCCCC[CH](N)C(O)=O
InChi:InChI=1S/C11H22N2O2/c1-3-6-9(2)13-8-5-4-7-10(12)11(14)15/h10H,3-8,12H2,1-2H3,(H,14,15)/b13-9+/t10-/m0/s1
定義日:2019-11-13
最終更新日:2024-09-27
公開日:2020-06-03
識別子（ID）:(2~{S})-2-azanyl-6-[(~{E})-pentan-2-ylideneamino]hexanoic acid
N6K
N6K
表記:~{N}-(1~{H}-indazol-5-ylmethyl)ethanesulfonamide
組成式:C10 H13 N3 O2 S
SMILES:CC[S](=O)(=O)NCc1ccc2[nH]ncc2c1
InChi:InChI=1S/C10H13N3O2S/c1-2-16(14,15)12-6-8-3-4-10-9(5-8)7-11-13-10/h3-5,7,12H,2,6H2,1H3,(H,11,13)
別名:N-(1H-indazol-5-ylmethyl)ethenesulfonamide (precursor)
定義日:2022-08-12
最終更新日:2024-09-27
公開日:2022-09-28
識別子（ID）:~{N}-(1~{H}-indazol-5-ylmethyl)ethanesulfonamide
N6N
N6N
表記:3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione
組成式:C8 H6 Br N3 S
SMILES:Brc1cccc(c1)C2=NNC(=S)N2
InChi:InChI=1S/C8H6BrN3S/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
定義日:2023-01-11
最終更新日:2024-09-27
公開日:2023-12-13
識別子（ID）:3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione
38X
38X
表記:N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide
組成式:C37 H46 N4 O5
SMILES:O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)CC5CCCCC5
InChi:InChI=1S/C37H46N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h7-10,13-16,20,22,24-25,32-33,38,42H,4-6,11-12,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1
定義日:2014-07-09
最終更新日:2024-09-27
公開日:2014-07-23
識別子（ID）:N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide
N6U
N6U
表記:~{N}-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)ethanesulfonamide
組成式:C9 H11 N3 O2 S
SMILES:CC[S](=O)(=O)Nc1ccnc2[nH]ccc12
InChi:InChI=1S/C9H11N3O2S/c1-2-15(13,14)12-8-4-6-11-9-7(8)3-5-10-9/h3-6H,2H2,1H3,(H2,10,11,12)
定義日:2022-08-12
最終更新日:2024-09-27
公開日:2022-09-28
識別子（ID）:~{N}-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)ethanesulfonamide
N6Z
N6Z
表記:~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
組成式:C27 H29 F2 N5 O3
SMILES:CCC(=O)N(C)CCOc1c(N)ncnc1c2cc(F)cc(NC(=O)c3ccc(cc3F)C4CC4)c2C
InChi:InChI=1S/C27H29F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h7-8,11-14,16H,4-6,9-10H2,1-3H3,(H,33,36)(H2,30,31,32)
定義日:2019-11-14
最終更新日:2024-09-27
公開日:2020-03-04
識別子（ID）:~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
N77
N77
表記:7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide
組成式:C15 H11 F3 N4 O3 S
SMILES:FC(F)(F)c3cc1c(sc([n+]1[O-])C(=O)NCc2cccnc2)c(c3)NO
InChi:InChI=1S/C15H11F3N4O3S/c16-15(17,18)9-4-10(21-24)12-11(5-9)22(25)14(26-12)13(23)20-7-8-2-1-3-19-6-8/h1-6,21,24H,7H2,(H,20,23)
定義日:2014-06-03
最終更新日:2024-09-27
公開日:2015-10-21
識別子（ID）:7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide
N78
N78
表記:~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide
組成式:C32 H28 N6 O5
SMILES:CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23
InChi:InChI=1S/C32H28N6O5/c1-2-27(40)37-25-15-20(9-12-26(25)43-14-13-39)24-16-33-29-28(24)30(35-18-34-29)36-21-10-7-19(8-11-21)17-38-31(41)22-5-3-4-6-23(22)32(38)42/h3-12,15-16,18,39H,2,13-14,17H2,1H3,(H,37,40)(H2,33,34,35,36)
定義日:2019-11-14
最終更新日:2024-09-27
公開日:2020-09-30
識別子（ID）:~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide
N7B
N7B
表記:~{N}-[2-(2-hydroxyethyloxy)-5-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
組成式:C31 H29 N7 O3
SMILES:CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc5n(Cc6ccccc6)ncc5c4)c23
InChi:InChI=1S/C31H29N7O3/c1-2-28(40)37-25-15-21(8-11-27(25)41-13-12-39)24-17-32-30-29(24)31(34-19-33-30)36-23-9-10-26-22(14-23)16-35-38(26)18-20-6-4-3-5-7-20/h3-11,14-17,19,39H,2,12-13,18H2,1H3,(H,37,40)(H2,32,33,34,36)
定義日:2019-11-14
最終更新日:2024-09-27
公開日:2020-09-30
識別子（ID）:~{N}-[2-(2-hydroxyethyloxy)-5-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
N7K
N7K
表記:~{N}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
組成式:C29 H25 N7 O
SMILES:CCC(=O)Nc1cccc(c1)c2c[nH]c3ncnc(Nc4ccc5n(Cc6ccccc6)ncc5c4)c23
InChi:InChI=1S/C29H25N7O/c1-2-26(37)34-22-10-6-9-20(13-22)24-16-30-28-27(24)29(32-18-31-28)35-23-11-12-25-21(14-23)15-33-36(25)17-19-7-4-3-5-8-19/h3-16,18H,2,17H2,1H3,(H,34,37)(H2,30,31,32,35)
定義日:2019-11-14
最終更新日:2024-09-27
公開日:2020-09-30
識別子（ID）:~{N}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
39V
39V
表記:N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide
組成式:C37 H40 N4 O5
SMILES:O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)Cc5ccccc5
InChi:InChI=1S/C37H40N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h4-16,20,22,24,32-33,38,42H,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1
定義日:2014-07-13
最終更新日:2024-09-27
公開日:2014-07-23
識別子（ID）:N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide
39Y
39Y
表記:(2E,5S)-5-methylhept-2-enoic acid
組成式:C8 H14 O2
SMILES:O=C(O)/C=C/CC(CC)C
InChi:InChI=1S/C8H14O2/c1-3-7(2)5-4-6-8(9)10/h4,6-7H,3,5H2,1-2H3,(H,9,10)/b6-4+/t7-/m0/s1
定義日:2014-07-14
最終更新日:2024-09-27
公開日:2014-10-08
識別子（ID）:(2E,5S)-5-methylhept-2-enoic acid
N7P
N7P
表記:1-ACETYL-L-PROLINE
組成式:C7 H11 N O3
SMILES:OC(=O)C1N(C(=O)C)CCC1
InChi:InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
別名:N-ACETYLPROLINE
定義日:2003-02-21
最終更新日:2024-09-27
識別子（ID）:1-acetyl-L-proline
3A0
3A0
表記:(2S,4S)-4-methylpiperidine-2-carboxylic acid
組成式:C7 H13 N O2
SMILES:O=C(O)C1NCCC(C)C1
InChi:InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m0/s1
定義日:2014-07-14
最終更新日:2024-09-27
公開日:2014-10-08
識別子（ID）:(2S,4S)-4-methylpiperidine-2-carboxylic acid

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件を2024-10-09に公開中

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