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TW3
TW3
表記:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbut-2-enethioate
組成式:C26 H42 N7 O17 P3 S
SMILES:CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20+,21-,25-/m0/s1
定義日:2023-05-09
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbut-2-enethioate
9UU
9UU
表記:1-(4-hydroxyphenyl)pyrrole-2,5-dione
組成式:C10 H7 N O3
SMILES:Oc1ccc(cc1)N2C(=O)C=CC2=O
InChi:InChI=1S/C10H7NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-6,12H
定義日:2023-04-28
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:1-(4-hydroxyphenyl)pyrrole-2,5-dione
GV3
GV3
表記:5'-S-[3-(N'-phenylcarbamimidamido)propyl]-5'-thioadenosine
組成式:C20 H26 N8 O3 S
SMILES:N=C(Nc1ccccc1)NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C20H26N8O3S/c21-17-14-18(25-10-24-17)28(11-26-14)19-16(30)15(29)13(31-19)9-32-8-4-7-23-20(22)27-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,29-30H,4,7-9H2,(H2,21,24,25)(H3,22,23,27)/t13-,15-,16-,19-/m1/s1
定義日:2023-05-01
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:5'-S-[3-(N'-phenylcarbamimidamido)propyl]-5'-thioadenosine
GWU
GWU
表記:5'-{(3-aminopropyl)[2-(benzylcarbamamido)ethyl]amino}-5'-deoxyadenosine
組成式:C23 H33 N9 O4
SMILES:NCCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C23H33N9O4/c24-7-4-9-31(10-8-26-23(35)27-11-15-5-2-1-3-6-15)12-16-18(33)19(34)22(36-16)32-14-30-17-20(25)28-13-29-21(17)32/h1-3,5-6,13-14,16,18-19,22,33-34H,4,7-12,24H2,(H2,25,28,29)(H2,26,27,35)/t16-,18-,19-,22-/m1/s1
定義日:2023-05-01
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:5'-{(3-aminopropyl)[2-(benzylcarbamamido)ethyl]amino}-5'-deoxyadenosine
I1K
I1K
表記:5'-{[2-(benzylcarbamamido)ethyl][3-(N'-cyclopentylcarbamimidamido)propyl]amino}-5'-deoxyadenosine
組成式:C29 H43 N11 O4
SMILES:N=C(NC1CCCC1)NCCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C29H43N11O4/c30-25-22-26(36-17-35-25)40(18-37-22)27-24(42)23(41)21(44-27)16-39(13-6-11-32-28(31)38-20-9-4-5-10-20)14-12-33-29(43)34-15-19-7-2-1-3-8-19/h1-3,7-8,17-18,20-21,23-24,27,41-42H,4-6,9-16H2,(H2,30,35,36)(H3,31,32,38)(H2,33,34,43)/t21-,23-,24-,27-/m1/s1
定義日:2023-05-01
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:5'-{[2-(benzylcarbamamido)ethyl][3-(N'-cyclopentylcarbamimidamido)propyl]amino}-5'-deoxyadenosine
I72
I72
表記:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
組成式:C29 H48 O3
SMILES:C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:InChI=1S/C29H48O3/c1-20(10-8-16-28(3,4)32)25-12-6-7-13-26-22(11-9-17-29(25,26)5)14-15-23-18-24(30)19-27(31)21(23)2/h14-15,20,24-27,30-32H,2,6-13,16-19H2,1,3-5H3/b22-14+,23-15-/t20-,24-,25+,26+,27+,29-/m1/s1
定義日:2023-07-27
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
IFU
IFU
表記:(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]cyclohexane-1,3-diol
組成式:C28 H48 O3
SMILES:C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3
InChi:InChI=1S/C28H48O3/c1-20(9-7-15-27(2,3)31)25-11-5-6-12-26-22(10-8-16-28(25,26)4)14-13-21-17-23(29)19-24(30)18-21/h13-14,20,23-26,29-31H,5-12,15-19H2,1-4H3/b22-14+/t20-,23-,24-,25+,26+,28-/m1/s1
定義日:2023-08-01
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]cyclohexane-1,3-diol
IG5
IG5
表記:(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-(3-oxidanylpropylidene)cyclohexane-1,3-diol
組成式:C31 H52 O4
SMILES:C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCCO)[CH](O)C3
InChi:InChI=1S/C31H52O4/c1-22(10-7-17-30(2,3)35)26-13-5-6-14-27-24(11-8-18-31(26,27)4)16-15-23-20-28(33)25(12-9-19-32)29(34)21-23/h12,15-16,22,26-29,32-35H,5-11,13-14,17-21H2,1-4H3/b23-15-,24-16+,25-12+/t22-,26+,27+,28-,29-,31-/m1/s1
定義日:2023-08-01
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-(3-oxidanylpropylidene)cyclohexane-1,3-diol
IQM
IQM
表記:5-fluoro-2-{4-[(methylamino)methyl]phenyl}-1-benzofuran-7-carboxamide
組成式:C17 H15 F N2 O2
SMILES:NC(=O)c1cc(F)cc2cc(oc12)c1ccc(CNC)cc1
InChi:InChI=1S/C17H15FN2O2/c1-20-9-10-2-4-11(5-3-10)15-7-12-6-13(18)8-14(17(19)21)16(12)22-15/h2-8,20H,9H2,1H3,(H2,19,21)
定義日:2023-08-02
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:5-fluoro-2-{4-[(methylamino)methyl]phenyl}-1-benzofuran-7-carboxamide
JR0
JR0
表記:N-benzyl-2-{4-[4-(4,5-dimethoxy-1H-indole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-6-methylpyrimidine-4-carboxamide
組成式:C34 H39 N7 O5
SMILES:O=C(C1CCN(CC1)c1nc(C)cc(n1)C(=O)NCc1ccccc1)N1CCN(CC1)C(=O)c1cc2c(OC)c(OC)ccc2[NH]1
InChi:InChI=1S/C34H39N7O5/c1-22-19-27(31(42)35-21-23-7-5-4-6-8-23)38-34(36-22)41-13-11-24(12-14-41)32(43)39-15-17-40(18-16-39)33(44)28-20-25-26(37-28)9-10-29(45-2)30(25)46-3/h4-10,19-20,24,37H,11-18,21H2,1-3H3,(H,35,42)
定義日:2023-08-08
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:N-benzyl-2-{4-[4-(4,5-dimethoxy-1H-indole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-6-methylpyrimidine-4-carboxamide
JS9
JS9
表記:4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}-N-methylbenzamide
組成式:C31 H35 N5 O4
SMILES:COCC1(CC1)CN(C)C(=O)c1ccc(cc1)CCn1cc(nn1)c1ccc(nc1)c1cc(OC)ccc1OC
InChi:InChI=1S/C31H35N5O4/c1-35(20-31(14-15-31)21-38-2)30(37)23-7-5-22(6-8-23)13-16-36-19-28(33-34-36)24-9-11-27(32-18-24)26-17-25(39-3)10-12-29(26)40-4/h5-12,17-19H,13-16,20-21H2,1-4H3
定義日:2023-08-09
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}-N-methylbenzamide
K4R
K4R
表記:1H-indazole-3-carbonitrile
組成式:C8 H5 N3
SMILES:N#Cc1n[NH]c2ccccc21
InChi:InChI=1S/C8H5N3/c9-5-8-6-3-1-2-4-7(6)10-11-8/h1-4H,(H,10,11)
定義日:2023-08-10
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:1H-indazole-3-carbonitrile
K6C
K6C
表記:4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N,N-dimethylbenzamide
組成式:C26 H27 N5 O3
SMILES:CN(C)C(=O)c1ccc(cc1)CCn1cc(nn1)c1ccc(nc1)c1cc(OC)ccc1OC
InChi:InChI=1S/C26H27N5O3/c1-30(2)26(32)19-7-5-18(6-8-19)13-14-31-17-24(28-29-31)20-9-11-23(27-16-20)22-15-21(33-3)10-12-25(22)34-4/h5-12,15-17H,13-14H2,1-4H3
定義日:2023-08-10
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N,N-dimethylbenzamide
K6U
K6U
表記:(2M)-2-(2-methoxyphenyl)-1,3,4-oxadiazole
組成式:C9 H8 N2 O2
SMILES:COc1ccccc1c1nnco1
InChi:InChI=1S/C9H8N2O2/c1-12-8-5-3-2-4-7(8)9-11-10-6-13-9/h2-6H,1H3
定義日:2023-08-10
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(2M)-2-(2-methoxyphenyl)-1,3,4-oxadiazole
A1AAR
A1AAR
表記:N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(4-hydroxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
組成式:C20 H24 N4 O3
SMILES:CC1CCC(c2ccc(O)cc2)N(C1)C(=O)C(=O)Nc1cc(C)c(N)nc1
InChi:InChI=1S/C20H24N4O3/c1-12-3-8-17(14-4-6-16(25)7-5-14)24(11-12)20(27)19(26)23-15-9-13(2)18(21)22-10-15/h4-7,9-10,12,17,25H,3,8,11H2,1-2H3,(H2,21,22)(H,23,26)/t12-,17+/m0/s1
定義日:2023-12-30
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(4-hydroxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
A1AAU
A1AAU
表記:5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide
組成式:C20 H22 N4 O3
SMILES:CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)Nc1cc(cnc1)C(N)=O
InChi:InChI=1S/C20H22N4O3/c1-13-7-8-17(14-5-3-2-4-6-14)24(12-13)20(27)19(26)23-16-9-15(18(21)25)10-22-11-16/h2-6,9-11,13,17H,7-8,12H2,1H3,(H2,21,25)(H,23,26)/t13-,17+/m0/s1
定義日:2023-12-31
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide
A1AAV
A1AAV
表記:N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
組成式:C21 H23 N5 O2 S
SMILES:Cc1cc(cnc1N)NC(=O)C(=O)N1CC(C)CCC1c1cc2ncsc2cc1
InChi:InChI=1S/C21H23N5O2S/c1-12-3-5-17(14-4-6-18-16(8-14)24-11-29-18)26(10-12)21(28)20(27)25-15-7-13(2)19(22)23-9-15/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,22,23)(H,25,27)/t12-,17+/m0/s1
別名:TNG908
定義日:2023-12-31
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
A1AHF
A1AHF
表記:N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide
組成式:C46 H89 N O8
SMILES:CCCCCCCCCCCCCCCC(=O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39,41,43-46,48,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,41-,43+,44+,45+,46-/m0/s1
定義日:2024-03-07
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide
A1AM9
A1AM9
表記:(3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
組成式:C11 H12 F N O2
SMILES:CN1CCC(Oc2cc(F)ccc2)C1=O
InChi:InChI=1S/C11H12FNO2/c1-13-6-5-10(11(13)14)15-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6H2,1H3/t10-/m1/s1
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
A1AMY
A1AMY
表記:N-[(2-fluorophenyl)methyl]oxan-4-amine
組成式:C12 H16 F N O
SMILES:Fc1ccccc1CNC1CCOCC1
InChi:InChI=1S/C12H16FNO/c13-12-4-2-1-3-10(12)9-14-11-5-7-15-8-6-11/h1-4,11,14H,5-9H2
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:N-[(2-fluorophenyl)methyl]oxan-4-amine
A1AMZ
A1AMZ
表記:(4R)-imidazo[1,2-b]pyridazine-3-sulfonamide
組成式:C6 H6 N4 O2 S
SMILES:NS(=O)(=O)c1cnc2cccnn12
InChi:InChI=1S/C6H6N4O2S/c7-13(11,12)6-4-8-5-2-1-3-9-10(5)6/h1-4H,(H2,7,11,12)
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(4R)-imidazo[1,2-b]pyridazine-3-sulfonamide
A1ANA
A1ANA
表記:4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide
組成式:C9 H14 N4 O
SMILES:Nc1cn(C)nc1C(=O)NC1CCC1
InChi:InChI=1S/C9H14N4O/c1-13-5-7(10)8(12-13)9(14)11-6-3-2-4-6/h5-6H,2-4,10H2,1H3,(H,11,14)
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide
A1ANB
A1ANB
表記:2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
組成式:C11 H15 N O2
SMILES:O=C(Nc1c(C)cc(C)cc1C)CO
InChi:InChI=1S/C11H15NO2/c1-7-4-8(2)11(9(3)5-7)12-10(14)6-13/h4-5,13H,6H2,1-3H3,(H,12,14)
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
A1ANE
A1ANE
表記:5-phenyl-1,3,4-oxadiazol-2-ol
組成式:C8 H6 N2 O2
SMILES:Oc1nnc(o1)c1ccccc1
InChi:InChI=1S/C8H6N2O2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:5-phenyl-1,3,4-oxadiazol-2-ol
A1ANF
A1ANF
表記:1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
組成式:C12 H14 Cl N O
SMILES:O=C(CN1CCCC1)c1ccccc1Cl
InChi:InChI=1S/C12H14ClNO/c13-11-6-2-1-5-10(11)12(15)9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-9H2
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one

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件を2025-10-22に公開中

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