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A1BGF
A1BGF
表記:5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
組成式:C22 H30 N10 O4 S
SMILES:O=C1NC2C(CCCCCc3cn(CC4OC(n5cnc6c(N)ncnc65)C(O)C4O)nn3)SCC2N1
InChi:InChI=1S/C22H30N10O4S/c23-19-16-20(25-9-24-19)32(10-26-16)21-18(34)17(33)13(36-21)7-31-6-11(29-30-31)4-2-1-3-5-14-15-12(8-37-14)27-22(35)28-15/h6,9-10,12-15,17-18,21,33-34H,1-5,7-8H2,(H2,23,24,25)(H2,27,28,35)/t12-,13+,14-,15-,17+,18+,21+/m0/s1
定義日:2024-11-10
最終更新日:2025-04-04
公開日:2025-04-09
識別子（ID）:5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
A1BIE
A1BIE
表記:N~6~-(2-methylprop-2-enoyl)-L-lysine
組成式:C10 H18 N2 O3
SMILES:NC(CCCCNC(=O)C(=C)C)C(=O)O
InChi:InChI=1S/C10H18N2O3/c1-7(2)9(13)12-6-4-3-5-8(11)10(14)15/h8H,1,3-6,11H2,2H3,(H,12,13)(H,14,15)/t8-/m0/s1
定義日:2024-11-25
最終更新日:2025-04-04
公開日:2025-04-09
識別子（ID）:N~6~-(2-methylprop-2-enoyl)-L-lysine
A1BVQ
A1BVQ
表記:N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
組成式:C25 H25 N3 O6
SMILES:O=C1COc2ccc(cc2N1)C(=O)NC1COC(CCc2ccnc3ccc(OC)cc23)OC1
InChi:InChI=1S/C25H25N3O6/c1-31-18-4-5-20-19(11-18)15(8-9-26-20)3-7-24-33-12-17(13-34-24)27-25(30)16-2-6-22-21(10-16)28-23(29)14-32-22/h2,4-6,8-11,17,24H,3,7,12-14H2,1H3,(H,27,30)(H,28,29)
定義日:2025-01-31
最終更新日:2025-04-04
公開日:2025-04-09
識別子（ID）:N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
A1I67
A1I67
表記:(2~{R},3~{S},6~{R},7~{S})-7-[(1~{S})-1-azanyl-3-methyl-butyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carbaldehyde
組成式:C13 H26 N2 O5
SMILES:CC(C)C[CH](N)[C]1(O)O[CH](C)[CH](NC[C]1(C)O)C(O)=O
InChi:InChI=1S/C13H26N2O5/c1-7(2)5-9(14)13(19)12(4,18)6-15-10(11(16)17)8(3)20-13/h7-10,15,18-19H,5-6,14H2,1-4H3,(H,16,17)/t8-,9+,10+,12-,13+/m1/s1
定義日:2025-03-20
最終更新日:2025-04-03
公開日:2025-04-02
識別子（ID）:(2~{R},3~{S},6~{R},7~{S})-7-[(1~{S})-1-azanyl-3-methyl-butyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carboxylic acid
TOE
TOE
表記:2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL
組成式:C7 H16 O4
SMILES:OCCOCCOCCOC
InChi:InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3
定義日:1999-07-08
最終更新日:2025-04-03
識別子（ID）:2-[2-(2-methoxyethoxy)ethoxy]ethanol
DCY
DCY
表記:D-CYSTEINE
組成式:C3 H7 N O2 S
SMILES:O=C(O)C(N)CS
InChi:InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1
定義日:1999-07-08
最終更新日:2025-04-03
識別子（ID）:D-cysteine
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
WNX
WNX
表記:methyl [(4S,6P,10aM)-6-(1H-indol-6-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
組成式:C23 H21 N5 O3
SMILES:O=C(OC)CC1N=C(c2cc(OC)ccc2n2c(C)nnc12)c1ccc2cc[NH]c2c1
InChi:InChI=1S/C23H21N5O3/c1-13-26-27-23-19(12-21(29)31-3)25-22(15-5-4-14-8-9-24-18(14)10-15)17-11-16(30-2)6-7-20(17)28(13)23/h4-11,19,24H,12H2,1-3H3/t19-/m0/s1
定義日:2023-10-09
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:methyl [(4S,6P,10aM)-6-(1H-indol-6-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
A1EKR
A1EKR
表記:4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide
組成式:C22 H25 Cl N6 O2 S
SMILES:CN(C)Cc1cccc(Nc2ncc(Cl)c(n2)c3csc(c3)C(=O)NN4CCOCC4)c1
InChi:InChI=1S/C22H25ClN6O2S/c1-28(2)13-15-4-3-5-17(10-15)25-22-24-12-18(23)20(26-22)16-11-19(32-14-16)21(30)27-29-6-8-31-9-7-29/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,27,30)(H,24,25,26)
定義日:2025-01-25
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide
A1I4H
A1I4H
表記:9-[(3~{R},4~{R})-1-(3-azanylpropanoyl)-4-oxidanyl-pyrrolidin-3-yl]-1,3-dimethyl-purine-2,6-dione
組成式:C14 H20 N6 O4
SMILES:CN1C(=O)N(C)c2n(cnc2C1=O)[CH]3CN(C[CH]3O)C(=O)CCN
InChi:InChI=1S/C14H20N6O4/c1-17-12-11(13(23)18(2)14(17)24)16-7-20(12)8-5-19(6-9(8)21)10(22)3-4-15/h7-9,21H,3-6,15H2,1-2H3/t8-,9-/m1/s1
定義日:2025-02-24
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:9-[(3~{R},4~{R})-1-(3-azanylpropanoyl)-4-oxidanyl-pyrrolidin-3-yl]-1,3-dimethyl-purine-2,6-dione
X9L
X9L
表記:5'-S-(2-{[(3-bromophenyl)methyl]amino}ethyl)-5'-thioadenosine
組成式:C19 H23 Br N6 O3 S
SMILES:Brc1cccc(c1)CNCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C19H23BrN6O3S/c20-12-3-1-2-11(6-12)7-22-4-5-30-8-13-15(27)16(28)19(29-13)26-10-25-14-17(21)23-9-24-18(14)26/h1-3,6,9-10,13,15-16,19,22,27-28H,4-5,7-8H2,(H2,21,23,24)/t13-,15-,16-,19-/m1/s1
定義日:2023-10-26
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:5'-S-(2-{[(3-bromophenyl)methyl]amino}ethyl)-5'-thioadenosine
A1I6V
A1I6V
表記:1-[(6~{R})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone
組成式:C13 H16 O3
SMILES:C[CH]1C=CC(C=C1C(C)=O)(C(C)=O)C(C)=O
InChi:InChI=1S/C13H16O3/c1-8-5-6-13(10(3)15,11(4)16)7-12(8)9(2)14/h5-8H,1-4H3/t8-/m1/s1
定義日:2025-03-18
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:1-[(6~{R})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone
A1IUY
A1IUY
表記:~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide
組成式:C18 H22 N2 O3 S
SMILES:Cc1[nH]c(c2CCCCC(=O)c12)c3cccc(N[S](C)(=O)=O)c3C
InChi:InChI=1S/C18H22N2O3S/c1-11-13(8-6-9-15(11)20-24(3,22)23)18-14-7-4-5-10-16(21)17(14)12(2)19-18/h6,8-9,19-20H,4-5,7,10H2,1-3H3
定義日:2024-11-21
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide
A1IUZ
A1IUZ
表記:3-methyl-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one
組成式:C17 H19 N O
SMILES:Cc1[nH]c(c2CCCCC(=O)c12)c3ccccc3C
InChi:InChI=1S/C17H19NO/c1-11-7-3-4-8-13(11)17-14-9-5-6-10-15(19)16(14)12(2)18-17/h3-4,7-8,18H,5-6,9-10H2,1-2H3
定義日:2024-11-21
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:3-methyl-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one
A1LZY
A1LZY
表記:1-(4-fluorophenyl)-6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
組成式:C30 H29 F N4 O4
SMILES:CCC(CC)c1nn(c2ccc(F)cc2)c3nc(OCCc4nc(oc4C)c5ccccc5)cc(C(O)=O)c13
InChi:InChI=1S/C30H29FN4O4/c1-4-19(5-2)27-26-23(30(36)37)17-25(33-28(26)35(34-27)22-13-11-21(31)12-14-22)38-16-15-24-18(3)39-29(32-24)20-9-7-6-8-10-20/h6-14,17,19H,4-5,15-16H2,1-3H3,(H,36,37)
定義日:2024-03-31
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:1-(4-fluorophenyl)-6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
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

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件を2025-10-22に公開中

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