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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
HA4
HA4
表記:2-cyclohexadecylethanoic acid
組成式:C18 H34 O2
SMILES:OC(=O)CC1CCCCCCCCCCCCCCC1
InChi:InChI=1S/C18H34O2/c19-18(20)16-17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17/h17H,1-16H2,(H,19,20)
別名:2-cyclohexadecylacetic acid
定義日:2021-08-27
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:2-cyclohexadecylethanoic acid
TLI
TLI
表記:triptolide
組成式:C20 H24 O6
SMILES:CC(C)C12OC1C1OC11C3(OC3CC3C=4COC(=O)C=4CCC31C)C2O
InChi:InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
別名:(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one
定義日:2021-05-26
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one
T1X
T1X
表記:7-fluoro-N-[(2S)-1-({(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
組成式:C30 H33 F2 N5 O5 S
SMILES:COc1ccc(F)c2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)c1nc2c(F)cccc2s1
InChi:InChI=1S/C30H33F2N5O5S/c1-14(2)11-20(36-29(41)21-13-16-22(42-3)8-7-18(32)24(16)34-21)28(40)35-19(12-15-9-10-33-27(15)39)26(38)30-37-25-17(31)5-4-6-23(25)43-30/h4-8,13-15,19-20,26,34,38H,9-12H2,1-3H3,(H,33,39)(H,35,40)(H,36,41)/t15-,19-,20-,26-/m0/s1
定義日:2022-07-15
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:7-fluoro-N-[(2S)-1-({(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
T43
T43
表記:2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide
組成式:C30 H35 F4 N5 O4 S2
SMILES:FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=S)NC(CC1CCNC1=O)C(=O)c1nc3c(F)cccc3s1)C2(C)C)C(C)(C)C
InChi:InChI=1S/C30H35F4N5O4S2/c1-28(2,3)22(38-27(43)30(32,33)34)26(42)39-12-14-18(29(14,4)5)20(39)24(44)36-16(11-13-9-10-35-23(13)41)21(40)25-37-19-15(31)7-6-8-17(19)45-25/h6-8,13-14,16,18,20,22H,9-12H2,1-5H3,(H,35,41)(H,36,44)(H,38,43)/t13-,14-,16-,18-,20-,22+/m0/s1
定義日:2022-07-18
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide
6IV
6IV
表記:2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside
組成式:C17 H20 N4 O9 S
SMILES:OC1C(O)C(O)C(CO)OC1OCCc1cn(nn1)c1ccc2c(c1)S(=O)(=O)NC2=O
InChi:InChI=1S/C17H20N4O9S/c22-7-11-13(23)14(24)15(25)17(30-11)29-4-3-8-6-21(20-18-8)9-1-2-10-12(5-9)31(27,28)19-16(10)26/h1-2,5-6,11,13-15,17,22-25H,3-4,7H2,(H,19,26)/t11-,13+,14-,15-,17-/m0/s1
定義日:2021-08-10
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside
6IZ
6IZ
表記:3-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide
組成式:C23 H18 F N3 O2
SMILES:O=C(Nc1ccc(F)cc1)C1(COC1)c1ccc(cc1)c1nc2ccccc2[NH]1
InChi:InChI=1S/C23H18FN3O2/c24-17-9-11-18(12-10-17)25-22(28)23(13-29-14-23)16-7-5-15(6-8-16)21-26-19-3-1-2-4-20(19)27-21/h1-12H,13-14H2,(H,25,28)(H,26,27)
定義日:2021-08-10
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:3-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide
T4U
T4U
表記:(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
組成式:C11 H14 Cl N
SMILES:Clc1cc2c(CCNCC2C)cc1
InChi:InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1
別名:Lorcaserin
定義日:2022-07-18
最終更新日:2022-08-19
公開日:2022-08-24
識別子（ID）:(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
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
GGU
GGU
表記:2-(6-amino-5-phenylpyridazin-3-yl)phenol
組成式:C16 H13 N3 O
SMILES:Oc1ccccc1c1cc(c(N)nn1)c1ccccc1
InChi:InChI=1S/C16H13N3O/c17-16-13(11-6-2-1-3-7-11)10-14(18-19-16)12-8-4-5-9-15(12)20/h1-10,20H,(H2,17,19)
定義日:2021-12-21
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:2-(6-amino-5-phenylpyridazin-3-yl)phenol
GJN
GJN
表記:4-phenyl-5H-pyridazino[4,3-b]indol-3-amine
組成式:C16 H12 N4
SMILES:Nc1nnc2c3ccccc3[NH]c2c1c1ccccc1
InChi:InChI=1S/C16H12N4/c17-16-13(10-6-2-1-3-7-10)15-14(19-20-16)11-8-4-5-9-12(11)18-15/h1-9,18H,(H2,17,20)
定義日:2022-01-03
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:4-phenyl-5H-pyridazino[4,3-b]indol-3-amine
M6K
M6K
表記:(4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
組成式:C17 H23 N5 O3
SMILES:O=C(O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N
InChi:InChI=1S/C17H23N5O3/c18-17(19)13-3-1-12(2-4-13)15-9-14(25-20-15)10-21-5-7-22(8-6-21)11-16(23)24/h1-4,14H,5-11H2,(H3,18,19)(H,23,24)/t14-/m0/s1
定義日:2022-03-14
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:(4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
MJX
MJX
表記:{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid
組成式:C18 H27 N5 O2
SMILES:N=C(N)c1ccc(cc1)N1CCN(CC1)C1CCN(CC(=O)O)CC1
InChi:InChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25)
定義日:2022-03-16
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid
I1F
I1F
表記:{5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid
組成式:C25 H25 N7 O6
SMILES:N=C(N)c1ccc(cc1)C(=O)NC(Cc1ccc(cc1)[N+]([O-])=O)C(=O)N1Cc2cn(nc2CC1)CC(=O)O
InChi:InChI=1S/C25H25N7O6/c26-23(27)16-3-5-17(6-4-16)24(35)28-21(11-15-1-7-19(8-2-15)32(37)38)25(36)30-10-9-20-18(12-30)13-31(29-20)14-22(33)34/h1-8,13,21H,9-12,14H2,(H3,26,27)(H,28,35)(H,33,34)/t21-/m0/s1
定義日:2022-01-05
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:{5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid
I7R
I7R
表記:(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
組成式:C22 H32 N6 O3
SMILES:O=C(O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N1CCN(C)CC1
InChi:InChI=1S/C22H32N6O3/c1-25-6-12-28(13-7-25)22(23)18-4-2-17(3-5-18)20-14-19(31-24-20)15-26-8-10-27(11-9-26)16-21(29)30/h2-5,19,23H,6-16H2,1H3,(H,29,30)/b23-22+/t19-/m0/s1
定義日:2022-01-21
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
5FZ
5FZ
表記:~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-4-methoxy-benzenesulfonamide
組成式:C17 H18 N2 O5 S
SMILES:CCc1noc2cc(OC)c(N[S](=O)(=O)c3ccc(OC)cc3)cc12
InChi:InChI=1S/C17H18N2O5S/c1-4-14-13-9-15(17(23-3)10-16(13)24-18-14)19-25(20,21)12-7-5-11(22-2)6-8-12/h5-10,19H,4H2,1-3H3
定義日:2021-08-17
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-4-methoxy-benzenesulfonamide
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
5I9
5I9
表記:~{N}1'-[3-fluoranyl-4-(10~{H}-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
組成式:C28 H20 F2 N4 O4
SMILES:Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3ccc(Oc4ccnc5Nc6ccccc6Oc45)c(F)c3)cc1
InChi:InChI=1S/C28H20F2N4O4/c29-16-5-7-17(8-6-16)32-26(35)28(12-13-28)27(36)33-18-9-10-21(19(30)15-18)37-23-11-14-31-25-24(23)38-22-4-2-1-3-20(22)34-25/h1-11,14-15H,12-13H2,(H,31,34)(H,32,35)(H,33,36)
定義日:2021-08-18
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:~{N}1'-[3-fluoranyl-4-(10~{H}-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
5IE
5IE
表記:~{N}1'-[3-fluoranyl-4-(2-phenylazanylpyrimidin-4-yl)oxy-phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
組成式:C27 H21 F2 N5 O3
SMILES:Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3ccc(Oc4ccnc(Nc5ccccc5)n4)c(F)c3)cc1
InChi:InChI=1S/C27H21F2N5O3/c28-17-6-8-19(9-7-17)31-24(35)27(13-14-27)25(36)32-20-10-11-22(21(29)16-20)37-23-12-15-30-26(34-23)33-18-4-2-1-3-5-18/h1-12,15-16H,13-14H2,(H,31,35)(H,32,36)(H,30,33,34)
定義日:2021-08-23
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:~{N}1'-[3-fluoranyl-4-(2-phenylazanylpyrimidin-4-yl)oxy-phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

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件を2024-07-24に公開中

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