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A1BVY
A1BVY
表記:1-phenyl-1H-tetrazole
組成式:C7 H6 N4
SMILES:c1ccc(cc1)n1cnnn1
InChi:InChI=1S/C7H6N4/c1-2-4-7(5-3-1)11-6-8-9-10-11/h1-6H
定義日:2025-02-03
最終更新日:2025-05-16
公開日:2025-05-21
識別子（ID）:1-phenyl-1H-tetrazole
A1BVZ
A1BVZ
表記:2-acetylbenzoic acid
組成式:C9 H8 O3
SMILES:OC(=O)c1ccccc1C(C)=O
InChi:InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)
定義日:2025-02-03
最終更新日:2025-05-16
公開日:2025-05-21
識別子（ID）:2-acetylbenzoic acid
A1BYP
A1BYP
表記:difluoro{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}acetic acid
組成式:C10 H F19 O5
SMILES:FC(F)(OC(F)(F)C(F)(F)OC(F)(F)C(=O)O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChi:InChI=1S/C10HF19O5/c11-2(12,1(30)31)32-7(22,23)8(24,25)34-10(28,29)9(26,27)33-6(20,21)4(15,16)3(13,14)5(17,18)19/h(H,30,31)
定義日:2025-02-27
最終更新日:2025-05-16
公開日:2025-05-21
識別子（ID）:difluoro{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}acetic acid
A1D9S
A1D9S
表記:3-carbamimidamidopropanoic acid
組成式:C4 H9 N3 O2
SMILES:NC(=N)NCCC(O)=O
InChi:InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
別名:beta-Guanidinopropionic acid
定義日:2024-07-09
最終更新日:2025-05-16
公開日:2025-05-21
識別子（ID）:3-carbamimidamidopropanoic acid
A1EBP
A1EBP
表記:(3~{S},8~{a}~{S})-3-(2-methylpropyl)-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
組成式:C11 H18 N2 O2
SMILES:CC(C)C[CH]1NC(=O)[CH]2CCCN2C1=O
InChi:InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1
別名:Cyclo(L-Leu-L-Pro)
定義日:2024-09-09
最終更新日:2025-05-16
公開日:2025-05-21
識別子（ID）:(3~{S},8~{a}~{S})-3-(2-methylpropyl)-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
A1EFV
A1EFV
表記:2-[4-(diethylamino)-2-oxidanyl-phenyl]carbonylbenzoic acid
組成式:C18 H19 N O4
SMILES:CCN(CC)c1ccc(c(O)c1)C(=O)c2ccccc2C(O)=O
InChi:InChI=1S/C18H19NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23)
定義日:2024-11-15
最終更新日:2025-05-16
公開日:2025-05-21
識別子（ID）:2-[4-(diethylamino)-2-oxidanyl-phenyl]carbonylbenzoic acid
A1EGF
A1EGF
表記:forazoline C
組成式:C26 H36 N2 O5 S3
SMILES:CC=C(C)[CH]1CC=CC=C(C)CC[CH](O)[C](C)(O)C(=S)C=C2N[C](C)([CH](O)S2)C3=N[CH](CS3)C(=O)O1
InChi:InChI=1S/C26H36N2O5S3/c1-6-16(3)18-10-8-7-9-15(2)11-12-19(29)26(5,32)20(34)13-21-28-25(4,24(31)36-21)23-27-17(14-35-23)22(30)33-18/h6-9,13,17-19,24,28-29,31-32H,10-12,14H2,1-5H3/b8-7+,15-9+,16-6+,21-13+/t17-,18+,19+,24-,25-,26+/m0/s1
定義日:2024-11-25
最終更新日:2025-05-16
公開日:2025-05-21
識別子（ID）:(1~{S},5~{R},8~{R},12~{E},16~{R},17~{R},19~{E},22~{S})-8-[(~{E})-but-2-en-2-yl]-1,13,17-trimethyl-16,17,22-tris(oxidanyl)-18-sulfanylidene-7-oxa-3,21-dithia-23,24-diazatricyclo[18.2.1.1^{2,5}]tetracosa-2(24),10,12,19-tetraen-6-one
A1EIE
A1EIE
表記:VE-822
組成式:C24 H25 N5 O3 S
SMILES:CNCc1ccc(cc1)c2cc(on2)c3nc(cnc3N)c4ccc(cc4)[S](=O)(=O)C(C)C
InChi:InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
別名:Berzosertib
定義日:2024-12-25
最終更新日:2025-05-16
公開日:2025-05-21
識別子（ID）:3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
3LU
3LU
表記:1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium
組成式:C21 H22 N3 O8 S2
SMILES:O=S(=O)(O)C(c1ccccc1)C(=O)NC(C(=O)O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3
InChi:InChI=1S/C21H21N3O8S2/c25-18(17(34(30,31)32)13-7-3-1-4-8-13)22-16(21(28)29)19-23-15(20(26)27)14(12-33-19)11-24-9-5-2-6-10-24/h1-10,16-17,19,23H,11-12H2,(H3-,22,25,26,27,28,29,30,31,32)/p+1/t16-,17+,19+/m0/s1
別名:Cefsulodin, bound form
定義日:2014-09-19
最終更新日:2025-05-15
公開日:2015-07-01
識別子（ID）:1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium
5CR
5CR
表記:N-acetyl-L-phenylalanine
組成式:C11 H13 N O3
SMILES:CC(=O)N[CH](Cc1ccccc1)C(O)=O
InChi:InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
定義日:2015-10-12
最終更新日:2025-05-15
公開日:2016-11-16
識別子（ID）:(2S)-2-acetamido-3-phenyl-propanoic acid
A1H2U
A1H2U
表記:(3~{Z},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-3-hydroxyimino-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-ol
組成式:C25 H34 N2 O2
SMILES:C[C]12CCC(C=C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C]4(O)Cc5ccccn5)=NO
InChi:InChI=1S/C25H34N2O2/c1-23-11-8-18(27-29)15-17(23)6-7-20-21(23)9-12-24(2)22(20)10-13-25(24,28)16-19-5-3-4-14-26-19/h3-5,14-15,20-22,28-29H,6-13,16H2,1-2H3/b27-18-/t20-,21+,22+,23+,24+,25-/m1/s1
別名:17beta-Hydroxy-17alpha-picolyl-androst-4-en-(3Z)-one oxime
定義日:2024-01-22
最終更新日:2025-05-09
公開日:2025-05-14
識別子（ID）:(3~{Z},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-3-hydroxyimino-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-ol
A1H9A
A1H9A
表記:3-(cyclooctylamino)-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)-5-(piperidin-1-yl)benzenesulfonamide
組成式:C22 H35 F2 N3 O5 S2
SMILES:N[S](=O)(=O)c1c(F)c(NC2CCCCCCC2)c(c(N3CCCCC3)c1F)[S](=O)(=O)CCCO
InChi:InChI=1S/C22H35F2N3O5S2/c23-17-19(26-16-10-5-2-1-3-6-11-16)22(33(29,30)15-9-14-28)20(27-12-7-4-8-13-27)18(24)21(17)34(25,31)32/h16,26,28H,1-15H2,(H2,25,31,32)
別名:3-(cyclooctylamino)-2,6-bis(fluoranyl)-4-(3-oxidanylpropylsulfonyl)-5-piperidin-1-yl-benzenesulfonamide
定義日:2024-04-24
最終更新日:2025-05-09
公開日:2025-05-14
識別子（ID）:3-(cyclooctylamino)-2,6-bis(fluoranyl)-4-(3-oxidanylpropylsulfonyl)-5-piperidin-1-yl-benzenesulfonamide
A1I76
A1I76
表記:3-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
組成式:C11 H9 N3 S
SMILES:Cc1nnc2scc(n12)c3ccccc3
InChi:InChI=1S/C11H9N3S/c1-8-12-13-11-14(8)10(7-15-11)9-5-3-2-4-6-9/h2-7H,1H3
定義日:2025-03-25
最終更新日:2025-05-09
公開日:2025-05-14
識別子（ID）:3-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
A1I8D
A1I8D
表記:(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)methanol
組成式:C11 H9 N3 O S
SMILES:OCc1nnc2scc(n12)c3ccccc3
InChi:InChI=1S/C11H9N3OS/c15-6-10-12-13-11-14(10)9(7-16-11)8-4-2-1-3-5-8/h1-5,7,15H,6H2
定義日:2025-03-26
最終更新日:2025-05-09
公開日:2025-05-14
識別子（ID）:(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)methanol
A1I9V
A1I9V
表記:5-METHYL-2-THIO-URIDINE-5'-MONOPHOSPHATE
組成式:C10 H15 N2 O8 P S
SMILES:CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=S)NC1=O
InChi:InChI=1S/C10H15N2O8PS/c1-4-2-12(10(22)11-8(4)15)9-7(14)6(13)5(20-9)3-19-21(16,17)18/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,22)(H2,16,17,18)/t5-,6-,7-,9-/m1/s1
別名:[(2~{R},3~{S},4~{R},5~{R})-5-(5-methyl-4-oxidanylidene-2-sulfanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
定義日:2025-04-04
最終更新日:2025-05-09
公開日:2025-05-14
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(5-methyl-4-oxidanylidene-2-sulfanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
A1IAA
A1IAA
表記:1-[5-[(3~{R})-3-[(1~{R})-1-azanylethyl]piperidin-1-yl]carbonyl-2-methyl-4-propyl-1~{H}-pyrrol-3-yl]ethanone
組成式:C18 H29 N3 O2
SMILES:CCCc1c([nH]c(C)c1C(C)=O)C(=O)N2CCC[CH](C2)[CH](C)N
InChi:InChI=1S/C18H29N3O2/c1-5-7-15-16(13(4)22)12(3)20-17(15)18(23)21-9-6-8-14(10-21)11(2)19/h11,14,20H,5-10,19H2,1-4H3/t11-,14-/m1/s1
定義日:2024-05-03
最終更新日:2025-05-09
公開日:2025-05-14
識別子（ID）:1-[5-[(3~{R})-3-[(1~{R})-1-azanylethyl]piperidin-1-yl]carbonyl-2-methyl-4-propyl-1~{H}-pyrrol-3-yl]ethanone
A1IAB
A1IAB
表記:1-[2,4-dimethyl-5-[(3~{R})-3-[4-(pyrrolidin-1-ylmethyl)-1~{H}-pyrazol-3-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrol-3-yl]ethanone
組成式:C22 H31 N5 O2
SMILES:CC(=O)c1c(C)[nH]c(c1C)C(=O)N2CCC[CH](C2)c3n[nH]cc3CN4CCCC4
InChi:InChI=1S/C22H31N5O2/c1-14-19(16(3)28)15(2)24-20(14)22(29)27-10-6-7-17(13-27)21-18(11-23-25-21)12-26-8-4-5-9-26/h11,17,24H,4-10,12-13H2,1-3H3,(H,23,25)/t17-/m1/s1
定義日:2024-05-03
最終更新日:2025-05-09
公開日:2025-05-14
識別子（ID）:1-[2,4-dimethyl-5-[(3~{R})-3-[4-(pyrrolidin-1-ylmethyl)-1~{H}-pyrazol-3-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrol-3-yl]ethanone
A1IAQ
A1IAQ
表記:2-(5-azanyl-2-methyl-imidazol-1-yl)ethanol
組成式:C6 H11 N3 O
SMILES:Cc1ncc(N)n1CCO
InChi:InChI=1S/C6H11N3O/c1-5-8-4-6(7)9(5)2-3-10/h4,10H,2-3,7H2,1H3
定義日:2024-05-08
最終更新日:2025-05-09
公開日:2025-05-14
識別子（ID）:2-(5-azanyl-2-methyl-imidazol-1-yl)ethanol
A1ILZ
A1ILZ
表記:3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2~{R})-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
組成式:C24 H25 Cl N4 O4
SMILES:COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[CH]5CCCO5
InChi:InChI=1S/C24H25ClN4O4/c1-31-23-16(25)5-2-6-18(23)29-22-20-17(8-10-27-24(20)30)28-21(22)15-7-9-26-12-19(15)33-13-14-4-3-11-32-14/h2,5-7,9,12,14,28-29H,3-4,8,10-11,13H2,1H3,(H,27,30)/t14-/m1/s1
定義日:2024-08-20
最終更新日:2025-05-09
公開日:2025-05-14
識別子（ID）:3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2~{R})-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
A1IMT
A1IMT
表記:(2R,3S)-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2-methyl-pyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one
組成式:C32 H37 Cl N6 O3
SMILES:COc1c(Cl)cccc1N[CH]2[CH](NC3=C2C(=O)NCC3)c4ccncc4C#C[C]5(C)CCCN5C(=O)C=CCN(C)C
InChi:InChI=1S/C32H37ClN6O3/c1-32(14-7-19-39(32)26(40)10-6-18-38(2)3)15-11-21-20-34-16-12-22(21)28-29(27-24(36-28)13-17-35-31(27)41)37-25-9-5-8-23(33)30(25)42-4/h5-6,8-10,12,16,20,28-29,36-37H,7,13-14,17-19H2,1-4H3,(H,35,41)/b10-6-/t28-,29+,32-/m1/s1
定義日:2024-08-27
最終更新日:2025-05-09
公開日:2025-05-14
識別子（ID）:(2~{R},3~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2~{R})-1-[(~{E})-4-(dimethylamino)but-2-enoyl]-2-methyl-pyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one
A1IOW
A1IOW
表記:(1~{S},2~{R},4~{R})-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
組成式:C18 H26 O2
SMILES:CC(C)[C]12CC[C](C)(O1)[CH](C2)OCc3ccccc3C
InChi:InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16?,17-,18+/m0/s1
定義日:2024-09-17
最終更新日:2025-05-09
公開日:2025-05-14
識別子（ID）:(1~{S},2~{R},4~{R})-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
A1IPE
A1IPE
表記:Oxaziclomefone
組成式:C20 H19 Cl2 N O2
SMILES:CC1=C(C(=O)N(CO1)C(C)(C)c2cc(Cl)cc(Cl)c2)c3ccccc3
InChi:InChI=1S/C20H19Cl2NO2/c1-13-18(14-7-5-4-6-8-14)19(24)23(12-25-13)20(2,3)15-9-16(21)11-17(22)10-15/h4-11H,12H2,1-3H3
別名:3-[2-[3,5-bis(chloranyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2~{H}-1,3-oxazin-4-one
定義日:2024-09-20
最終更新日:2025-05-09
公開日:2025-05-14
識別子（ID）:3-[2-[3,5-bis(chloranyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2~{H}-1,3-oxazin-4-one
A1IQR
A1IQR
表記:3,4-dihydroisoquinolin-1-amine
組成式:C9 H10 N2
SMILES:NC1=NCCc2ccccc12
InChi:InChI=1S/C9H10N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2,(H2,10,11)
定義日:2024-10-02
最終更新日:2025-05-09
公開日:2025-05-14
識別子（ID）:3,4-dihydroisoquinolin-1-amine
A1IV8
A1IV8
表記:~{N}-(3-chlorophenyl)-2-[4-(2-fluorophenyl)-3-methoxy-5-oxidanylidene-2~{H}-pyrrol-1-yl]-2-methyl-propanamide
組成式:C21 H20 Cl F N2 O3
SMILES:COC1=C(C(=O)N(C1)C(C)(C)C(=O)Nc2cccc(Cl)c2)c3ccccc3F
InChi:InChI=1S/C21H20ClFN2O3/c1-21(2,20(27)24-14-8-6-7-13(22)11-14)25-12-17(28-3)18(19(25)26)15-9-4-5-10-16(15)23/h4-11H,12H2,1-3H3,(H,24,27)
定義日:2024-12-06
最終更新日:2025-05-09
公開日:2025-05-14
識別子（ID）:~{N}-(3-chlorophenyl)-2-[4-(2-fluorophenyl)-3-methoxy-5-oxidanylidene-2~{H}-pyrrol-1-yl]-2-methyl-propanamide
A1IWF
A1IWF
表記:(5~{S})-5-[[2,6-bis(fluoranyl)phenyl]methoxymethyl]-3-(2-fluorophenyl)-5-methyl-4~{H}-1,2-oxazole
組成式:C18 H16 F3 N O2
SMILES:C[C]1(COCc2c(F)cccc2F)CC(=NO1)c3ccccc3F
InChi:InChI=1S/C18H16F3NO2/c1-18(11-23-10-13-15(20)7-4-8-16(13)21)9-17(22-24-18)12-5-2-3-6-14(12)19/h2-8H,9-11H2,1H3/t18-/m0/s1
定義日:2024-12-10
最終更新日:2025-05-09
公開日:2025-05-14
識別子（ID）:(5~{S})-5-[[2,6-bis(fluoranyl)phenyl]methoxymethyl]-3-(2-fluorophenyl)-5-methyl-4~{H}-1,2-oxazole

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件を2025-10-29に公開中

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