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A1B6A
A1B6A
表記:2-[(1s,4s)-2-{[2-(methylsulfanyl)phenyl]acetyl}-2-azabicyclo[2.1.1]hexan-1-yl]acetamide
組成式:C16 H20 N2 O2 S
SMILES:O=C(Cc1ccccc1SC)N1CC2CC1(CC(N)=O)C2
InChi:InChI=1S/C16H20N2O2S/c1-21-13-5-3-2-4-12(13)6-15(20)18-10-11-7-16(18,8-11)9-14(17)19/h2-5,11H,6-10H2,1H3,(H2,17,19)/t11-,16+
定義日:2025-03-24
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:2-[(1s,4s)-2-{[2-(methylsulfanyl)phenyl]acetyl}-2-azabicyclo[2.1.1]hexan-1-yl]acetamide
A1B6B
A1B6B
表記:(1s,5s)-3-[(2-methylphenyl)acetyl]-3-azabicyclo[3.1.1]heptane-1-carboxamide
組成式:C16 H20 N2 O2
SMILES:O=C(Cc1ccccc1C)N1CC2CC(C2)(C1)C(N)=O
InChi:InChI=1S/C16H20N2O2/c1-11-4-2-3-5-13(11)6-14(19)18-9-12-7-16(8-12,10-18)15(17)20/h2-5,12H,6-10H2,1H3,(H2,17,20)/t12-,16+
定義日:2025-03-24
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:(1s,5s)-3-[(2-methylphenyl)acetyl]-3-azabicyclo[3.1.1]heptane-1-carboxamide
A1B6C
A1B6C
表記:(3S)-1-[6-(methylsulfanyl)-3,4-dihydro-1,5-benzoxazepine-5(2H)-carbonyl]piperidine-3-carboxamide
組成式:C17 H23 N3 O3 S
SMILES:NC(=O)C1CCCN(C1)C(=O)N1CCCOc2cccc(SC)c12
InChi:InChI=1S/C17H23N3O3S/c1-24-14-7-2-6-13-15(14)20(9-4-10-23-13)17(22)19-8-3-5-12(11-19)16(18)21/h2,6-7,12H,3-5,8-11H2,1H3,(H2,18,21)/t12-/m0/s1
定義日:2025-03-24
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:(3S)-1-[6-(methylsulfanyl)-3,4-dihydro-1,5-benzoxazepine-5(2H)-carbonyl]piperidine-3-carboxamide
A1B6D
A1B6D
表記:(3S,6R)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}-6-methylpiperidine-3-carboxamide
組成式:C16 H21 Br N2 O2 S
SMILES:O=C(Cc1cc(Br)ccc1SC)N1CC(CCC1C)C(N)=O
InChi:InChI=1S/C16H21BrN2O2S/c1-10-3-4-11(16(18)21)9-19(10)15(20)8-12-7-13(17)5-6-14(12)22-2/h5-7,10-11H,3-4,8-9H2,1-2H3,(H2,18,21)/t10-,11+/m1/s1
定義日:2025-03-24
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:(3S,6R)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}-6-methylpiperidine-3-carboxamide
A1A2Q
A1A2Q
表記:N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine
組成式:C15 H19 F3 N6 S
SMILES:NC1CCC(CC1)CNc1nc(Nc2ncc(s2)C(F)(F)F)ccn1
InChi:InChI=1S/C15H19F3N6S/c16-15(17,18)11-8-22-14(25-11)24-12-5-6-20-13(23-12)21-7-9-1-3-10(19)4-2-9/h5-6,8-10H,1-4,7,19H2,(H2,20,21,22,23,24)/t9-,10+
定義日:2024-08-19
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine
A1A2R
A1A2R
表記:2-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]acetamide
組成式:C18 H19 N7 O S
SMILES:N#CCC(=O)NC12CC(C1)(C2)Nc1nc(Nc2ncc(s2)C2CC2)cnc1
InChi:InChI=1S/C18H19N7OS/c19-4-3-15(26)25-18-8-17(9-18,10-18)24-14-7-20-6-13(22-14)23-16-21-5-12(27-16)11-1-2-11/h5-7,11H,1-3,8-10H2,(H,25,26)(H2,21,22,23,24)/t17-,18+
定義日:2024-08-19
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:2-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]acetamide
A1A2S
A1A2S
表記:N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
組成式:C23 H27 Cl N6 S
SMILES:Clc1cccc(c1)C1CC(CCC1N)CNc1nc(Nc2ncc(s2)C2CC2)ccn1
InChi:InChI=1S/C23H27ClN6S/c24-17-3-1-2-16(11-17)18-10-14(4-7-19(18)25)12-27-22-26-9-8-21(29-22)30-23-28-13-20(31-23)15-5-6-15/h1-3,8-9,11,13-15,18-19H,4-7,10,12,25H2,(H2,26,27,28,29,30)/t14-,18-,19+/m1/s1
定義日:2024-08-19
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
A1AFU
A1AFU
表記:2-bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide
組成式:C20 H24 Br N3 O
SMILES:CCN(CC)C(=O)C1C=C2C(Cc3c(Br)[NH]c4cccc2c34)N(C)C1
InChi:InChI=1S/C20H24BrN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17-/m1/s1
定義日:2024-02-26
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:2-bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide
A1AFV
A1AFV
表記:2-(1H-indol-3-yl)-N,N-dimethylethan-1-amine
組成式:C12 H16 N2
SMILES:CN(C)CCc1c[NH]c2ccccc21
InChi:InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
定義日:2024-02-26
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:2-(1H-indol-3-yl)-N,N-dimethylethan-1-amine
A1AFX
A1AFX
表記:2,5-dimethoxy-N,N-dimethyl-4-{2-[({2-[(prop-2-yn-1-yl)oxy]phenyl}methyl)amino]ethyl}aniline
組成式:C22 H28 N2 O3
SMILES:COc1cc(CCNCc2ccccc2OCC#C)c(cc1N(C)C)OC
InChi:InChI=1S/C22H28N2O3/c1-6-13-27-20-10-8-7-9-18(20)16-23-12-11-17-14-22(26-5)19(24(2)3)15-21(17)25-4/h1,7-10,14-15,23H,11-13,16H2,2-5H3
定義日:2024-02-26
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:2,5-dimethoxy-N,N-dimethyl-4-{2-[({2-[(prop-2-yn-1-yl)oxy]phenyl}methyl)amino]ethyl}aniline
A1BME
A1BME
表記:6-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-8-(oxan-4-yl)-1,3,4,8-tetrahydropyrido[3,4-c][1,6]naphthyridin-9(2H)-one
組成式:C26 H29 F3 N4 O2
SMILES:FC(F)(F)c1cccc(c1C)C(C)NC1=NC=2CCNCC=2C2=CC(=O)N(C=C12)C1CCOCC1
InChi:InChI=1S/C26H29F3N4O2/c1-15-18(4-3-5-22(15)26(27,28)29)16(2)31-25-21-14-33(17-7-10-35-11-8-17)24(34)12-19(21)20-13-30-9-6-23(20)32-25/h3-5,12,14,16-17,30H,6-11,13H2,1-2H3,(H,31,32)/t16-/m1/s1
定義日:2024-12-19
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:6-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-8-(oxan-4-yl)-1,3,4,8-tetrahydropyrido[3,4-c][1,6]naphthyridin-9(2H)-one
A1BXY
A1BXY
表記:prop-2-ynoic acid
組成式:C3 H2 O2
SMILES:C#CC(=O)O
InChi:InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)
定義日:2025-02-21
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:prop-2-ynoic acid
A1BZP
A1BZP
表記:3-fluoro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide
組成式:C12 H14 F N3 O2 S
SMILES:Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(F)c1
InChi:InChI=1S/C12H14FN3O2S/c1-8-12(9(2)16(3)14-8)15-19(17,18)11-6-4-5-10(13)7-11/h4-7,15H,1-3H3
定義日:2025-03-11
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:3-fluoro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide
A1BZQ
A1BZQ
表記:N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide
組成式:C11 H18 N2 O S
SMILES:Cc1nc(C)sc1C(C)NC(=O)C(C)C
InChi:InChI=1S/C11H18N2OS/c1-6(2)11(14)13-8(4)10-7(3)12-9(5)15-10/h6,8H,1-5H3,(H,13,14)
定義日:2025-03-11
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide
A1EAD
A1EAD
表記:5-[3-(1-methylcyclopropyl)propyl]-1~{H}-pyrano[2,3-d]pyrimidine-2,4,7-trione
組成式:C14 H16 N2 O4
SMILES:CC1(CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3)CC1
InChi:InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)
別名:SCH-900271
定義日:2024-08-06
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:5-[3-(1-methylcyclopropyl)propyl]-1~{H}-pyrano[2,3-d]pyrimidine-2,4,7-trione
A1EEN
A1EEN
表記:[4-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]phenyl] (2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
組成式:C25 H25 N3 O7
SMILES:CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)Oc2ccc(cc2)C=C3C(=O)NC(=O)NC3=O
InChi:InChI=1S/C25H25N3O7/c1-15(2)12-20(26-25(33)34-14-17-6-4-3-5-7-17)23(31)35-18-10-8-16(9-11-18)13-19-21(29)27-24(32)28-22(19)30/h3-11,13,15,20H,12,14H2,1-2H3,(H,26,33)(H2,27,28,29,30,32)/t20-/m0/s1
定義日:2024-10-22
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:[4-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]phenyl] (2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
A1EFU
A1EFU
表記:(4~{E},16~{E},26~{E})-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one
組成式:C41 H58 O2
SMILES:COC(C)(C)C(=O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3
別名:Spheroidenone
定義日:2024-11-15
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:(4~{E},16~{E},26~{E})-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one
A1EGQ
A1EGQ
表記:6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-pyridin-3-yl-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
組成式:C23 H15 Cl F3 N7 O2
SMILES:Cn1cc2cc(NC3=NC(=O)N(C(=O)N3Cc4cc(F)c(F)cc4F)c5cccnc5)c(Cl)cc2n1
InChi:InChI=1S/C23H15ClF3N7O2/c1-32-10-13-6-20(15(24)7-19(13)31-32)29-21-30-22(35)34(14-3-2-4-28-9-14)23(36)33(21)11-12-5-17(26)18(27)8-16(12)25/h2-10H,11H2,1H3,(H,29,30,35)
定義日:2024-12-02
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-pyridin-3-yl-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
A1EGR
A1EGR
表記:3-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-(2-methoxyethoxy)pyridin-3-yl]-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-4-methyl-benzenecarbonitrile
組成式:C28 H25 Cl N8 O4
SMILES:COCCOc1cncc(c1)N2C(=O)NC(=Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(ccc5C)C#N)C2=O
InChi:InChI=1S/C28H25ClN8O4/c1-17-4-5-18(12-30)8-19(17)16-36-26(32-25-9-20-15-35(2)34-24(20)11-23(25)29)33-27(38)37(28(36)39)21-10-22(14-31-13-21)41-7-6-40-3/h4-5,8-11,13-15H,6-7,16H2,1-3H3,(H,32,33,38)
定義日:2024-12-02
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:3-[[(6~{E})-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-(2-methoxyethoxy)pyridin-3-yl]-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-4-methyl-benzenecarbonitrile
A1EGS
A1EGS
表記:4-[4-chloranyl-2-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methylpyridin-3-yl)-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-5-fluoranyl-phenoxy]-2-fluoranyl-benzenecarbonitrile
組成式:C31 H20 Cl2 F2 N8 O3
SMILES:Cn1cc2cc(N=C3NC(=O)N(C(=O)N3Cc4cc(Cl)c(F)cc4Oc5ccc(C#N)c(F)c5)c6cncc(C)c6)c(Cl)cc2n1
InChi:InChI=1S/C31H20Cl2F2N8O3/c1-16-5-20(13-37-12-16)43-30(44)39-29(38-27-7-18-14-41(2)40-26(18)9-23(27)33)42(31(43)45)15-19-6-22(32)25(35)10-28(19)46-21-4-3-17(11-36)24(34)8-21/h3-10,12-14H,15H2,1-2H3,(H,38,39,44)
定義日:2024-12-02
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:4-[4-chloranyl-2-[[(6~{E})-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methylpyridin-3-yl)-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-5-fluoranyl-phenoxy]-2-fluoranyl-benzenecarbonitrile
ZGW
ZGW
表記:Nirmatrelvir
組成式:C23 H32 F3 N5 O4
SMILES:CC1(C)C2C(C(=O)NC(C#N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
別名:(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
定義日:2023-03-09
最終更新日:2025-03-27
公開日:2023-07-12
識別子（ID）:(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
1NJ
1NJ
表記:2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
組成式:C28 H31 N5 O6
SMILES:O=C(O)c3c(c1c(nc(OC)cc1)C(=O)Nc2ccc(C(=[N@H])N)cc2)ccc(C(=O)NC(C(C)(C)C)CO)c3
InChi:InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,34H,14H2,1-4H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
定義日:2013-04-05
最終更新日:2025-03-27
公開日:2013-08-21
識別子（ID）:2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
ONO
ONO
表記:2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-METHOXYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL)AMINO]CARBONYL}BENZOIC ACID
組成式:C28 H31 N5 O6
SMILES:O=CC(NC(=O)c3ccc(c1c(nc(OC)cc1)C(=O)Nc2ccc(cc2)C(N)N)c(C(=O)O)c3)C(C)(C)C
InChi:InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-14,21,24H,29-30H2,1-4H3,(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
定義日:2005-10-11
最終更新日:2025-03-27
識別子（ID）:2-(2-{[4-(diaminomethyl)phenyl]carbamoyl}-6-methoxypyridin-3-yl)-5-{[(1S)-1-formyl-2,2-dimethylpropyl]carbamoyl}benzoic acid
CFX
CFX
表記:CEFOXITIN
組成式:C16 H17 N3 O7 S2
SMILES:O=C(O)C=1N2C(=O)C(NC(=O)Cc3cccs3)(OC)C2SCC=1COC(N)=O
InChi:InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1
定義日:2001-02-16
最終更新日:2025-03-27
識別子（ID）:(1S,6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
6GS
6GS
表記:2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate)
組成式:C10 H15 F N2 O11 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(F)(C2O)C
InChi:InChI=1S/C10H15FN2O11P2/c1-10(11)7(15)5(4-22-26(20,21)24-25(17,18)19)23-8(10)13-3-2-6(14)12-9(13)16/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
定義日:2014-10-30
最終更新日:2025-03-25
公開日:2015-02-11
識別子（ID）:2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate)

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