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7TH
7TH
表記:5-nitro-2-[(3-phenylpropyl)amino]benzoic acid
組成式:C16 H16 N2 O4
SMILES:[O-][N+](=O)c1ccc(NCCCc2ccccc2)c(c1)C(=O)O
InChi:InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
定義日:2021-08-20
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:5-nitro-2-[(3-phenylpropyl)amino]benzoic acid
7TW
7TW
表記:2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid
組成式:C17 H15 N3 O4
SMILES:[O-][N+](=O)c1ccc(NCCc2c[NH]c3ccccc32)c(c1)C(=O)O
InChi:InChI=1S/C17H15N3O4/c21-17(22)14-9-12(20(23)24)5-6-16(14)18-8-7-11-10-19-15-4-2-1-3-13(11)15/h1-6,9-10,18-19H,7-8H2,(H,21,22)
定義日:2021-08-20
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid
7WE
7WE
表記:4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one
組成式:C14 H17 Cl N4 O
SMILES:CN1N=CC(Nc2ccc(CN(C)C)cc2)=C(Cl)C1=O
InChi:InChI=1S/C14H17ClN4O/c1-18(2)9-10-4-6-11(7-5-10)17-12-8-16-19(3)14(20)13(12)15/h4-8,17H,9H2,1-3H3
定義日:2021-08-23
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one
7WN
7WN
表記:4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one
組成式:C14 H15 Cl N4 O
SMILES:CN1N=CC(Nc2cc3CNCCc3cc2)=C(Cl)C1=O
InChi:InChI=1S/C14H15ClN4O/c1-19-14(20)13(15)12(8-17-19)18-11-3-2-9-4-5-16-7-10(9)6-11/h2-3,6,8,16,18H,4-5,7H2,1H3
定義日:2021-08-23
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one
7WZ
7WZ
表記:5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one
組成式:C12 H13 Cl N4 O
SMILES:CN1N=CC(Nc2ccc(CN)cc2)=C(Cl)C1=O
InChi:InChI=1S/C12H13ClN4O/c1-17-12(18)11(13)10(7-15-17)16-9-4-2-8(6-14)3-5-9/h2-5,7,16H,6,14H2,1H3
定義日:2021-08-23
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one
7XE
7XE
表記:4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one
組成式:C14 H15 Cl N4 O
SMILES:CN1N=CC(Nc2cc3CCNCc3cc2)=C(Cl)C1=O
InChi:InChI=1S/C14H15ClN4O/c1-19-14(20)13(15)12(8-17-19)18-11-3-2-10-7-16-5-4-9(10)6-11/h2-3,6,8,16,18H,4-5,7H2,1H3
定義日:2021-08-23
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one
80I
80I
表記:[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate
組成式:C24 H33 N4 O9 P
SMILES:COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C(=O)CO[P](O)(O)=O
InChi:InChI=1S/C24H33N4O9P/c1-13(2)9-18(28-24(32)19-11-15-16(26-19)5-4-6-21(15)36-3)23(31)27-17(10-14-7-8-25-22(14)30)20(29)12-37-38(33,34)35/h4-6,11,13-14,17-18,26H,7-10,12H2,1-3H3,(H,25,30)(H,27,31)(H,28,32)(H2,33,34,35)/t14-,17-,18-/m0/s1
定義日:2021-11-09
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butyl] dihydrogen phosphate
U1H
U1H
表記:[4-(trifluoromethyl)phenyl]methanamine
組成式:C8 H8 F3 N
SMILES:NCc1ccc(cc1)C(F)(F)F
InChi:InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H,5,12H2
別名:4-(Trifluoromethyl)benzylamine
定義日:2021-01-18
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:[4-(trifluoromethyl)phenyl]methanamine
YHM
YHM
表記:(S)-Tioconazole
組成式:C16 H13 Cl3 N2 O S
SMILES:Clc1sccc1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChi:InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2/t15-/m1/s1
別名:1-[(2S)-2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
定義日:2021-03-09
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:1-[(2S)-2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
YJV
YJV
表記:N-(3-chloropyridin-4-yl)-2-(5-methyl-4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide
組成式:C15 H13 Cl N4 O2
SMILES:Clc1cnccc1NC(=O)Cn1ccc2c1C=CN(C)C2=O
InChi:InChI=1S/C15H13ClN4O2/c1-19-6-4-13-10(15(19)22)3-7-20(13)9-14(21)18-12-2-5-17-8-11(12)16/h2-8H,9H2,1H3,(H,17,18,21)
定義日:2021-03-11
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:N-(3-chloropyridin-4-yl)-2-(5-methyl-4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide
PQF
PQF
表記:2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
組成式:C30 H32 F N5 O2
SMILES:CC(C)(O)c1cc2n(c3cc(cnc3c2cc1F)c1c(C)nnn1C)C(C1CCOCC1)c1ccccc1
InChi:InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-14-26-27(32-17-21)22-15-24(31)23(30(2,3)37)16-25(22)36(26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1
定義日:2022-05-29
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
N9U
N9U
表記:Roxifiban
組成式:C20 H27 N5 O6
SMILES:O=C(O)C(NC(=O)OCCCC)CNC(=O)CC1CC(=NO1)c1ccc(cc1)C(=N)N
InChi:InChI=1S/C20H27N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28)/t14-,16+/m1/s1
別名:N-(butoxycarbonyl)-3-{2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-L-alanine
定義日:2022-03-28
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:N-(butoxycarbonyl)-3-{2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-L-alanine
NB9
NB9
表記:Lamifiban
組成式:C24 H28 N4 O6
SMILES:O=C(C(Cc1ccc(O)cc1)NC(=O)c1ccc(cc1)C(=N)N)N1CCC(OCC(=O)O)CC1
InChi:InChI=1S/C24H28N4O6/c25-22(26)16-3-5-17(6-4-16)23(32)27-20(13-15-1-7-18(29)8-2-15)24(33)28-11-9-19(10-12-28)34-14-21(30)31/h1-8,19-20,29H,9-14H2,(H3,25,26)(H,27,32)(H,30,31)/t20-/m0/s1
別名:({1-[N-(4-carbamimidoylbenzoyl)-L-tyrosyl]piperidin-4-yl}oxy)acetic acid
定義日:2022-03-31
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:({1-[N-(4-carbamimidoylbenzoyl)-L-tyrosyl]piperidin-4-yl}oxy)acetic acid
V1Z
V1Z
表記:8-methyl-2-(4-methyl-3-piperazin-1-ylsulfonyl-phenyl)imidazo[1,2-a]pyridine
組成式:C19 H22 N4 O2 S
SMILES:Cc1cccn2cc(nc12)c3ccc(C)c(c3)[S](=O)(=O)N4CCNCC4
InChi:InChI=1S/C19H22N4O2S/c1-14-5-6-16(17-13-22-9-3-4-15(2)19(22)21-17)12-18(14)26(24,25)23-10-7-20-8-11-23/h3-6,9,12-13,20H,7-8,10-11H2,1-2H3
定義日:2021-04-06
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:8-methyl-2-(4-methyl-3-piperazin-1-ylsulfonyl-phenyl)imidazo[1,2-a]pyridine
T4L
T4L
表記:(2R)-2-cyclohexyl-2-[(4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]amino}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethan-1-ol
組成式:C19 H28 N8 O
SMILES:CC(C)c1cc(Nc2nc(NC(CO)C3CCCCC3)nc3[NH]ncc23)n[NH]1
InChi:InChI=1S/C19H28N8O/c1-11(2)14-8-16(26-25-14)22-17-13-9-20-27-18(13)24-19(23-17)21-15(10-28)12-6-4-3-5-7-12/h8-9,11-12,15,28H,3-7,10H2,1-2H3,(H4,20,21,22,23,24,25,26,27)/t15-/m0/s1
定義日:2022-07-18
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:(2R)-2-cyclohexyl-2-[(4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]amino}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethan-1-ol
R5R
R5R
表記:Zolpidem
組成式:C19 H21 N3 O
SMILES:CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c1ccc(C)cc1
InChi:InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
定義日:2022-06-20
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:N,N-dimethyl-2-[(4S)-6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide
R63
R63
表記:methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
組成式:C17 H18 N2 O4
SMILES:O=C(OC)c1ncc2[NH]c3cc(OC)c(OC)cc3c2c1CC
InChi:InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3
定義日:2022-06-20
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
TMK
TMK
表記:(6M)-N-(3-chloro-2-methoxy-5-methylpyridin-4-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
組成式:C21 H21 Cl F4 N6 O5
SMILES:Cc1cnc(OC)c(Cl)c1NC(=O)c1cc(F)c(nc1OC(C)C(F)(F)F)N1N=C(CO)N(CC)C1=O
InChi:InChI=1S/C21H21ClF4N6O5/c1-5-31-13(8-33)30-32(20(31)35)16-12(23)6-11(18(29-16)37-10(3)21(24,25)26)17(34)28-15-9(2)7-27-19(36-4)14(15)22/h6-7,10,33H,5,8H2,1-4H3,(H,27,28,34)/t10-/m0/s1
定義日:2022-07-27
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:(6M)-N-(3-chloro-2-methoxy-5-methylpyridin-4-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
T6L
T6L
表記:(6M)-N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
組成式:C20 H17 Cl F5 N5 O4
SMILES:Fc1cccc(Cl)c1NC(=O)c1cc(F)c(nc1OC(C)C(F)(F)F)N1N=C(CO)N(CC)C1=O
InChi:InChI=1S/C20H17ClF5N5O4/c1-3-30-14(8-32)29-31(19(30)34)16-13(23)7-10(18(28-16)35-9(2)20(24,25)26)17(33)27-15-11(21)5-4-6-12(15)22/h4-7,9,32H,3,8H2,1-2H3,(H,27,33)/t9-/m0/s1
定義日:2022-07-19
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:(6M)-N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
T78
T78
表記:(6M)-N-(2-chloro-4-methylpyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
組成式:C20 H19 Cl F4 N6 O4
SMILES:Cc1ccnc(Cl)c1NC(=O)c1cc(F)c(nc1OC(C)C(F)(F)F)N1N=C(CO)N(CC)C1=O
InChi:InChI=1S/C20H19ClF4N6O4/c1-4-30-13(8-32)29-31(19(30)34)16-12(22)7-11(18(28-16)35-10(3)20(23,24)25)17(33)27-14-9(2)5-6-26-15(14)21/h5-7,10,32H,4,8H2,1-3H3,(H,27,33)/t10-/m0/s1
定義日:2022-07-19
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:(6M)-N-(2-chloro-4-methylpyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
NXF
NXF
表記:(2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile
組成式:C26 H22 N6 O2 S
SMILES:NCC1=NNC(=O)c2c1cc(cc2C1CCCO1)c1cnn(C)c1c1sc2ccccc2c1C#N
InChi:InChI=1S/C26H22N6O2S/c1-32-24(25-18(11-27)15-5-2-3-7-22(15)35-25)19(13-29-32)14-9-16-20(12-28)30-31-26(33)23(16)17(10-14)21-6-4-8-34-21/h2-3,5,7,9-10,13,21H,4,6,8,12,28H2,1H3,(H,31,33)/t21-/m1/s1
定義日:2022-04-13
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:(2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile
NJ9
NJ9
表記:3-(4-{[(5S)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)propanoic acid
組成式:C18 H25 N5 O4
SMILES:N=C(N)c1ccc(cc1)N1CC(CN2CCN(CCC(=O)O)CC2)OC1=O
InChi:InChI=1S/C18H25N5O4/c19-17(20)13-1-3-14(4-2-13)23-12-15(27-18(23)26)11-22-9-7-21(8-10-22)6-5-16(24)25/h1-4,15H,5-12H2,(H3,19,20)(H,24,25)/t15-/m0/s1
定義日:2022-04-04
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:3-(4-{[(5S)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)propanoic acid
NJF
NJF
表記:(1-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperidin-4-yl)acetic acid
組成式:C18 H24 N4 O3
SMILES:O=C(O)CC1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N
InChi:InChI=1S/C18H24N4O3/c19-18(20)14-3-1-13(2-4-14)16-10-15(25-21-16)11-22-7-5-12(6-8-22)9-17(23)24/h1-4,12,15H,5-11H2,(H3,19,20)(H,23,24)/t15-/m0/s1
定義日:2022-04-04
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:(1-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperidin-4-yl)acetic acid
MV8
MV8
表記:(4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid
組成式:C17 H23 N5 O4
SMILES:N=C(N)c1ccc(cc1)N1CC(CN2CCN(CC(=O)O)CC2)OC1=O
InChi:InChI=1S/C17H23N5O4/c18-16(19)12-1-3-13(4-2-12)22-10-14(26-17(22)25)9-20-5-7-21(8-6-20)11-15(23)24/h1-4,14H,5-11H2,(H3,18,19)(H,23,24)/t14-/m1/s1
定義日:2022-03-18
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:(4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid
SKX
SKX
表記:7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-2-oxo-2H-1-benzopyran-3-carboxamide
組成式:C25 H25 F2 N5 O4
SMILES:Fc1ccc(c(F)c1)C(O)(Cn1cncn1)CNC(=O)C1=Cc2ccc(cc2OC1=O)N(CC)CC
InChi:InChI=1S/C25H25F2N5O4/c1-3-31(4-2)18-7-5-16-9-19(24(34)36-22(16)11-18)23(33)29-12-25(35,13-32-15-28-14-30-32)20-8-6-17(26)10-21(20)27/h5-11,14-15,35H,3-4,12-13H2,1-2H3,(H,29,33)/t25-/m0/s1
定義日:2022-07-07
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-2-oxo-2H-1-benzopyran-3-carboxamide

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件を2024-10-16に公開中

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