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YWX
YWX
表記:2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one
組成式:C19 H13 F3 N6 O
SMILES:O=C(Cn1cnc(C=N)n1)n1cc2cc(cnc2c1)c1ccccc1C(F)(F)F
InChi:InChI=1S/C19H13F3N6O/c20-19(21,22)15-4-2-1-3-14(15)12-5-13-8-27(9-16(13)24-7-12)18(29)10-28-11-25-17(6-23)26-28/h1-9,11,23H,10H2/b23-6-
別名:inhibitor CT1, bound form
定義日:2023-03-02
最終更新日:2024-09-27
公開日:2023-07-12
識別子（ID）:2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one
UVE
UVE
表記:4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)benzaldehyde
組成式:C15 H13 N O4 S
SMILES:O=Cc1ccc(cc1)[S](=O)(=O)N2CCOc3ccccc23
InChi:InChI=1S/C15H13NO4S/c17-11-12-5-7-13(8-6-12)21(18,19)16-9-10-20-15-4-2-1-3-14(15)16/h1-8,11H,9-10H2
定義日:2021-03-23
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)benzaldehyde
W6Q
W6Q
表記:(2~{R},3~{S})-3-azanyl-~{N}-[(2,5-dimethylphenyl)methyl]-2-oxidanyl-butanamide
組成式:C13 H20 N2 O2
SMILES:C[CH](N)[CH](O)C(=O)NCc1cc(C)ccc1C
InChi:InChI=1S/C13H20N2O2/c1-8-4-5-9(2)11(6-8)7-15-13(17)12(16)10(3)14/h4-6,10,12,16H,7,14H2,1-3H3,(H,15,17)/t10-,12+/m0/s1
定義日:2017-01-09
最終更新日:2024-09-27
公開日:2017-11-15
識別子（ID）:(2~{R},3~{S})-3-azanyl-~{N}-[(2,5-dimethylphenyl)methyl]-2-oxidanyl-butanamide
YWZ
YWZ
表記:4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate
組成式:C23 H27 F O8 S
SMILES:O=S(=O)(Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2)F
InChi:InChI=1S/C23H27FO8S/c1-2-11-27-12-13-28-14-15-29-16-17-30-18-19-31-22-7-3-20(4-8-22)21-5-9-23(10-6-21)32-33(24,25)26/h1,3-10H,11-19H2
定義日:2016-02-11
最終更新日:2024-09-27
公開日:2016-06-01
識別子（ID）:4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate
TP2
TP2
表記:N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL
組成式:C14 H20 N2 O3 S2
SMILES:O=C(NCCS)C2N(S(=O)(=O)c1ccc(cc1)C)CCC2
InChi:InChI=1S/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1
定義日:2000-06-13
最終更新日:2024-09-27
識別子（ID）:1-[(4-methylphenyl)sulfonyl]-N-(2-sulfanylethyl)-D-prolinamide
JWO
JWO
表記:N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide
組成式:C27 H37 N3 O3
SMILES:CC(C)(C)c1ccc(cc1)N(C(=O)C(C)(C)O)C(c1cccnc1)C(=O)NC1CCCCC1
InChi:InChI=1S/C27H37N3O3/c1-26(2,3)20-13-15-22(16-14-20)30(25(32)27(4,5)33)23(19-10-9-17-28-18-19)24(31)29-21-11-7-6-8-12-21/h9-10,13-18,21,23,33H,6-8,11-12H2,1-5H3,(H,29,31)/t23-/m1/s1
定義日:2023-08-09
最終更新日:2024-09-27
公開日:2024-01-24
識別子（ID）:N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide
SHL
SHL
表記:5-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid
組成式:C7 H6 O5
SMILES:O=C1C=C(OC(=C1O)C)C(=O)O
InChi:InChI=1S/C7H6O5/c1-3-6(9)4(8)2-5(12-3)7(10)11/h2,9H,1H3,(H,10,11)
別名:Comenic acid
定義日:2012-09-14
最終更新日:2024-09-27
公開日:2012-09-21
識別子（ID）:5-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid
SVL
SVL
表記:1-[(3R)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one
組成式:C17 H25 Cl N2 O
SMILES:CC(C)CC1CN(CCN1Cc1cc(Cl)ccc1)C(C)=O
InChi:InChI=1S/C17H25ClN2O/c1-13(2)9-17-12-19(14(3)21)7-8-20(17)11-15-5-4-6-16(18)10-15/h4-6,10,13,17H,7-9,11-12H2,1-3H3/t17-/m1/s1
定義日:2022-07-11
最終更新日:2024-09-27
公開日:2023-05-17
識別子（ID）:1-[(3R)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one
UHC
UHC
表記:~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylideneoctanethioate
組成式:C19 H35 N2 O9 P S
SMILES:CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:InChI=1S/C19H35N2O9PS/c1-4-5-6-7-14(22)12-16(24)32-11-10-20-15(23)8-9-21-18(26)17(25)19(2,3)13-30-31(27,28)29/h17,25H,4-13H2,1-3H3,(H,20,23)(H,21,26)(H2,27,28,29)/t17-/m1/s1
定義日:2023-06-02
最終更新日:2024-09-27
公開日:2023-11-15
識別子（ID）:~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylideneoctanethioate
UVH
UVH
表記:4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde
組成式:C14 H20 N2 O3 S
SMILES:CC(C)N1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
InChi:InChI=1S/C14H20N2O3S/c1-12(2)15-7-9-16(10-8-15)20(18,19)14-5-3-13(11-17)4-6-14/h3-6,11-12H,7-10H2,1-2H3
定義日:2021-03-23
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde
TAJ
TAJ
表記:taccalonolide AJ
組成式:C34 H46 O14
SMILES:C[CH]1C[C]2(O)OC(=O)[C](C)(O)[C]2(C)[CH]3[CH](O)[CH]4[CH]5[CH](O)C(=O)[CH]6C[CH]7O[CH]7[CH](OC(C)=O)[C]6(C)[CH]5[CH](OC(C)=O)[CH](OC(C)=O)[C]4(C)[CH]13
InChi:InChI=1S/C34H46O14/c1-11-10-34(43)32(7,33(8,42)29(41)48-34)21-18(11)31(6)19(24(21)40)17-20(26(44-12(2)35)28(31)46-14(4)37)30(5)15(22(38)23(17)39)9-16-25(47-16)27(30)45-13(3)36/h11,15-21,23-28,39-40,42-43H,9-10H2,1-8H3/t11-,15-,16+,17+,18+,19-,20-,21+,23-,24-,25+,26+,27+,28+,30+,31-,32+,33-,34+/m1/s1
定義日:2015-12-01
最終更新日:2024-09-27
公開日:2017-01-11
ZL7
ZL7
表記:(2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)
組成式:C23 H31 F4 N3 O5 S
SMILES:OC(C(CC)NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1CC1
InChi:InChI=1S/C23H31F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-20,29,31H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)/t17-,18-,19+,20-/m0/s1
定義日:2021-05-04
最終更新日:2024-09-27
公開日:2021-05-12
識別子（ID）:(2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)
3VF
3VF
表記:N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide
組成式:C24 H20 Cl2 N4 O3
SMILES:N#Cc1nc(ccn1)CNC(=O)c3ccc(OC)c(C(=O)C(c2cc(Cl)cc(Cl)c2)(C)C)c3
InChi:InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)
定義日:2014-11-13
最終更新日:2024-09-27
公開日:2015-01-14
識別子（ID）:N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide
SHO
SHO
表記:5-HYDROXYLAEVULINIC ACID
組成式:C5 H10 O3
SMILES:O=C(O)CCCCO
InChi:InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)
別名:5-HYDROXYPENTANOIC ACID
定義日:2004-07-11
最終更新日:2024-09-27
識別子（ID）:5-hydroxypentanoic acid
UVK
UVK
表記:4-[(6-fluoranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
組成式:C15 H12 F N O4 S
SMILES:Fc1ccc2OCCN(c2c1)[S](=O)(=O)c3ccc(C=O)cc3
InChi:InChI=1S/C15H12FNO4S/c16-12-3-6-15-14(9-12)17(7-8-21-15)22(19,20)13-4-1-11(10-18)2-5-13/h1-6,9-10H,7-8H2
定義日:2021-03-23
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-[(6-fluoranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
3VJ
3VJ
表記:3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
組成式:C22 H23 Cl2 N3 O4
SMILES:Clc1cc(cc(Cl)c1)C(C(=O)c2cc(C(=O)NCC(=O)NCC=[N@H])ccc2OC)(C)C
InChi:InChI=1S/C22H23Cl2N3O4/c1-22(2,14-9-15(23)11-16(24)10-14)20(29)17-8-13(4-5-18(17)31-3)21(30)27-12-19(28)26-7-6-25/h4-6,8-11,25H,7,12H2,1-3H3,(H,26,28)(H,27,30)/b25-6-
定義日:2014-11-14
最終更新日:2024-09-27
公開日:2015-01-14
識別子（ID）:3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
W6X
W6X
表記:1,1,1-tris(fluoranyl)propan-2-one
組成式:C3 H3 F3 O
SMILES:CC(=O)C(F)(F)F
InChi:InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3
定義日:2020-06-06
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:1,1,1-tris(fluoranyl)propan-2-one
3VK
3VK
表記:N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide
組成式:C22 H34 Cl2 N4 O5 S
SMILES:Clc1cc(cc(Cl)c1)C(C(=O)NC(C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)C)NCC
InChi:InChI=1S/C22H34Cl2N4O5S/c1-6-25-18(14-10-15(23)12-16(24)11-14)20(30)28-19(22(2,3)4)21(31)27-13-17(29)26-8-7-9-34(5,32)33/h10-12,18-19,25H,6-9,13H2,1-5H3,(H,26,29)(H,27,31)(H,28,30)/t18-,19+/m0/s1
定義日:2014-11-14
最終更新日:2024-09-27
公開日:2015-01-14
識別子（ID）:N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide
YX7
YX7
表記:[(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid
組成式:C9 H19 B N2 O4
SMILES:O=C(NC(CC(N)=O)B(O)O)CCCCC
InChi:InChI=1S/C9H19BN2O4/c1-2-3-4-5-9(14)12-7(10(15)16)6-8(11)13/h7,15-16H,2-6H2,1H3,(H2,11,13)(H,12,14)/t7-/m1/s1
定義日:2021-04-05
最終更新日:2024-09-27
公開日:2022-09-28
識別子（ID）:[(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid
S2B
S2B
表記:3-[(~{E})-2-[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]ethenyl]-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
組成式:C16 H12 B2 O8
SMILES:O[B-]1(O)OC(=O)c2cc(C=Cc3ccc4c(c3)C(=O)O[B-]4(O)O)ccc12
InChi:InChI=1S/C16H12B2O8/c19-15-11-7-9(3-5-13(11)17(21,22)25-15)1-2-10-4-6-14-12(8-10)16(20)26-18(14,23)24/h1-8,21-24H/q-2/b2-1+
定義日:2019-08-20
最終更新日:2024-09-27
公開日:2021-01-27
識別子（ID）:3-[(~{E})-2-[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]ethenyl]-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
SHU
SHU
表記:4,6-DIOXOHEPTANOIC ACID
組成式:C7 H10 O4
SMILES:O=C(CC(=O)C)CCC(=O)O
InChi:InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
別名:SUCCINYLACETONE
定義日:2001-07-09
最終更新日:2024-09-27
識別子（ID）:4,6-dioxoheptanoic acid
U3X
U3X
表記:4-[(cyclohexylmethyl)amino]-L-phenylalanine
組成式:C16 H24 N2 O2
SMILES:O=C(O)C(N)Cc2ccc(NCC1CCCCC1)cc2
InChi:InChI=1S/C16H24N2O2/c17-15(16(19)20)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h6-9,13,15,18H,1-5,10-11,17H2,(H,19,20)/t15-/m0/s1
定義日:2013-05-06
最終更新日:2024-09-27
公開日:2013-06-19
識別子（ID）:4-[(cyclohexylmethyl)amino]-L-phenylalanine
SVS
SVS
表記:5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
組成式:C18 H22 N6 O6 S
SMILES:O=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4ccccc4O
InChi:InChI=1S/C18H22N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-4,8-9,12,14-15,18,23,25-27H,5-7H2,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
定義日:2011-04-12
最終更新日:2024-09-27
識別子（ID）:5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
UVQ
UVQ
表記:4-[(6-fluoranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
組成式:C16 H14 F N O3 S
SMILES:Fc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O)cc3
InChi:InChI=1S/C16H14FNO3S/c17-14-5-8-16-13(10-14)2-1-9-18(16)22(20,21)15-6-3-12(11-19)4-7-15/h3-8,10-11H,1-2,9H2
定義日:2021-03-23
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-[(6-fluoranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
W6Z
W6Z
表記:1,1,1-tris(fluoranyl)propane-2,2-diol
組成式:C3 H5 F3 O2
SMILES:CC(O)(O)C(F)(F)F
InChi:InChI=1S/C3H5F3O2/c1-2(7,8)3(4,5)6/h7-8H,1H3
定義日:2020-06-06
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:1,1,1-tris(fluoranyl)propane-2,2-diol

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