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ISN
ISN
表記:ISATIN
組成式:C8 H5 N O2
SMILES:O=C2c1ccccc1NC2=O
InChi:InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
定義日:2003-07-08
最終更新日:2024-09-27
識別子（ID）:1H-indole-2,3-dione
YMD
YMD
表記:(1R,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
組成式:C22 H39 N3 O8 S
SMILES:CC(C)CC(NC(=O)OC1CCC(C)(C)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C22H39N3O8S/c1-13(2)11-16(25-21(29)33-15-5-8-22(3,4)9-6-15)19(27)24-17(20(28)34(30,31)32)12-14-7-10-23-18(14)26/h13-17,20,28H,5-12H2,1-4H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20+/m0/s1
定義日:2021-03-12
最終更新日:2024-09-27
公開日:2021-03-24
識別子（ID）:(1R,2S)-2-[(N-{[(4,4-dimethylcyclohexyl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
SZR
SZR
表記:(2R)-4-cyano-2-hydroxybutanoic acid
組成式:C5 H7 N O3
SMILES:O=C(O)C(O)CCC#N
InChi:InChI=1S/C5H7NO3/c6-3-1-2-4(7)5(8)9/h4,7H,1-2H2,(H,8,9)/t4-/m1/s1
定義日:2022-07-13
最終更新日:2024-09-27
公開日:2023-05-24
識別子（ID）:(2R)-4-cyano-2-hydroxybutanoic acid
SLR
SLR
表記:(3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxo-D-proline
組成式:C10 H17 N O5
SMILES:O=C1NC(C(=O)O)(C(O)C1C)C(O)C(C)C
InChi:InChI=1S/C10H17NO5/c1-4(2)6(12)10(9(15)16)7(13)5(3)8(14)11-10/h4-7,12-13H,1-3H3,(H,11,14)(H,15,16)/t5-,6+,7-,10-/m1/s1
定義日:2008-07-29
最終更新日:2024-09-27
識別子（ID）:(3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxo-D-proline
ISP
ISP
表記:PHOSPHORYLISOPROPANE
組成式:C3 H9 O4 P
SMILES:O=P(O)(O)OC(C)C
InChi:InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:1-methylethyl dihydrogen phosphate
S6F
S6F
表記:~{N}-[(2~{S})-1-(2-chlorophenyl)-3-oxidanylidene-propan-2-yl]ethanamide
組成式:C11 H12 Cl N O2
SMILES:CC(=O)N[CH](Cc1ccccc1Cl)C=O
InChi:InChI=1S/C11H12ClNO2/c1-8(15)13-10(7-14)6-9-4-2-3-5-11(9)12/h2-5,7,10H,6H2,1H3,(H,13,15)/t10-/m0/s1
定義日:2022-12-13
最終更新日:2024-09-27
公開日:2022-12-21
識別子（ID）:~{N}-[(2~{S})-1-(2-chlorophenyl)-3-oxidanylidene-propan-2-yl]ethanamide
YMG
YMG
表記:(1S,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
組成式:C22 H39 N3 O8 S
SMILES:CC(C)CC(NC(=O)OC1CCC(C)(C)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C22H39N3O8S/c1-13(2)11-16(25-21(29)33-15-5-8-22(3,4)9-6-15)19(27)24-17(20(28)34(30,31)32)12-14-7-10-23-18(14)26/h13-17,20,28H,5-12H2,1-4H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20-/m0/s1
定義日:2021-03-12
最終更新日:2024-09-27
公開日:2021-03-24
識別子（ID）:(1S,2S)-2-[(N-{[(4,4-dimethylcyclohexyl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
WRZ
WRZ
表記:N-[(2,4-dichlorophenyl)methyl]-4-propanamidobenzamide
組成式:C17 H16 Cl2 N2 O2
SMILES:Clc1cc(Cl)ccc1CNC(=O)c1ccc(NC(=O)CC)cc1
InChi:InChI=1S/C17H16Cl2N2O2/c1-2-16(22)21-14-7-4-11(5-8-14)17(23)20-10-12-3-6-13(18)9-15(12)19/h3-9H,2,10H2,1H3,(H,20,23)(H,21,22)
定義日:2023-10-10
最終更新日:2024-09-27
公開日:2024-06-26
識別子（ID）:N-[(2,4-dichlorophenyl)methyl]-4-propanamidobenzamide
3ZL
3ZL
表記:N~6~-[(1Z)-4-amino-3-oxopenta-1,4-dien-1-yl]-L-lysine
組成式:C11 H19 N3 O3
SMILES:O=C(O)C(N)CCCCN/C=CC(=O)C(=C)/N
InChi:InChI=1S/C11H19N3O3/c1-8(12)10(15)5-7-14-6-3-2-4-9(13)11(16)17/h5,7,9,14H,1-4,6,12-13H2,(H,16,17)/b7-5-/t9-/m0/s1
定義日:2014-12-15
最終更新日:2024-09-27
公開日:2015-01-14
識別子（ID）:N~6~-[(1Z)-4-amino-3-oxopenta-1,4-dien-1-yl]-L-lysine
Y56
Y56
表記:4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide
組成式:C34 H36 N8 O2
SMILES:CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N1CCC(C1)Nc1nccc(n1)c1c2ccccn2nc1c1ccccc1
InChi:InChI=1S/C34H36N8O2/c1-40(2)20-8-12-30(43)36-26-15-13-25(14-16-26)33(44)41-22-18-27(23-41)37-34-35-19-17-28(38-34)31-29-11-6-7-21-42(29)39-32(31)24-9-4-3-5-10-24/h3-7,9-11,13-17,19,21,27H,8,12,18,20,22-23H2,1-2H3,(H,36,43)(H,35,37,38)/t27-/m0/s1
定義日:2021-10-12
最終更新日:2024-09-27
公開日:2023-06-28
識別子（ID）:4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide
ISS
ISS
表記:(2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal
組成式:C7 H11 N O3
SMILES:O=C(CN/C=C/C=O)CCO
InChi:InChI=1S/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-4,8,10H,2,5-6H2/b3-1+
定義日:2007-10-24
最終更新日:2024-09-27
識別子（ID）:(2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal
TEM
TEM
表記:N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-TRANSPROPENYL)AMINE
組成式:C7 H11 N O3
SMILES:O=CC=CNCC(O)CC=O
InChi:InChI=1S/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-5,7-8,11H,2,6H2/b3-1+/t7-/m1/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(3R)-3-hydroxy-4-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanal
X8R
X8R
表記:1-[(1r,3r,5r,7r)-6-hydroxy-2,6-diazatricyclo[3.3.1.1~3,7~]decan-2-yl]ethan-1-one
組成式:C10 H16 N2 O2
SMILES:CC(=O)N1C2CC3CC1CC(C2)N3O
InChi:InChI=1S/C10H16N2O2/c1-6(13)11-7-2-9-4-8(11)5-10(3-7)12(9)14/h7-10,14H,2-5H2,1H3/t7-,8+,9-,10+
定義日:2022-11-07
最終更新日:2024-09-27
公開日:2023-02-15
識別子（ID）:1-[(1r,3r,5r,7r)-6-hydroxy-2,6-diazatricyclo[3.3.1.1~3,7~]decan-2-yl]ethan-1-one
Y57
Y57
表記:N~6~-(2-phenylethyl)-N~6~-propan-2-yl-L-lysine
組成式:C17 H28 N2 O2
SMILES:C(C)(C)N(CCCCC(N)C(=O)O)CCc1ccccc1
InChi:InChI=1S/C17H28N2O2/c1-14(2)19(12-7-6-10-16(18)17(20)21)13-11-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13,18H2,1-2H3,(H,20,21)/t16-/m0/s1
定義日:2021-02-04
最終更新日:2024-09-27
公開日:2021-12-15
識別子（ID）:N~6~-(2-phenylethyl)-N~6~-propan-2-yl-L-lysine
YMJ
YMJ
表記:(1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
組成式:C23 H41 N3 O8 S
SMILES:CC(C)CC(NC(=O)OC1CCC(CCC)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C23H41N3O8S/c1-4-5-15-6-8-17(9-7-15)34-23(30)26-18(12-14(2)3)21(28)25-19(22(29)35(31,32)33)13-16-10-11-24-20(16)27/h14-19,22,29H,4-13H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t15-,16-,17-,18-,19-,22+/m0/s1
定義日:2021-03-12
最終更新日:2024-09-27
公開日:2021-03-24
識別子（ID）:(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1s,4S)-4-propylcyclohexyl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
ISW
ISW
表記:{3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron
組成式:C34 H34 Fe N4 O4
SMILES:O=C(O)CCC3=C(C4=Cc1n6c(c(c1C=C)C)CC2N5=C(C(=C2C=C)C)C=C7C(=C(C8=CC3=N4[Fe]56N78)CCC(=O)O)C)C
InChi:InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
別名:Isoporphyrin containing Fe
定義日:2011-06-02
最終更新日:2024-09-27
公開日:2013-09-04
識別子（ID）:{3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron
U88
U88
表記:5-nitro-1,3-thiazole
組成式:C3 H2 N2 O2 S
SMILES:O=[N](=O)c1scnc1
InChi:InChI=1S/C3H2N2O2S/c6-5(7)3-1-4-2-8-3/h1-2H
別名:halicin
定義日:2021-01-28
最終更新日:2024-09-27
公開日:2021-03-03
識別子（ID）:5-nitro-1,3-thiazole
YML
YML
表記:[(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID
組成式:C11 H23 O5 P
SMILES:O=C(C(C(O)C(C)CC(C)CO)C)CP(=O)O
InChi:InChI=1S/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,11+/m1/s1
定義日:2006-06-26
最終更新日:2024-09-27
識別子（ID）:(R)-[(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctyl]phosphinic acid
3ZQ
3ZQ
表記:(1S,2S)-cyclohexane-1,2-diol
組成式:C6 H12 O2
SMILES:OC1CCCCC1O
InChi:InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m0/s1
定義日:2014-12-18
最終更新日:2024-09-27
公開日:2015-07-15
識別子（ID）:(1S,2S)-cyclohexane-1,2-diol
VUZ
VUZ
表記:~{N}-[3-[[6-chloranyl-2-[(1-ethylpyrazol-4-yl)amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide
組成式:C22 H20 Cl N7 O
SMILES:CCn1cc(Nc2nc(Nc3cccc(NC(=O)C=C)c3)c4cc(Cl)ccc4n2)cn1
InChi:InChI=1S/C22H20ClN7O/c1-3-20(31)25-15-6-5-7-16(11-15)26-21-18-10-14(23)8-9-19(18)28-22(29-21)27-17-12-24-30(4-2)13-17/h3,5-13H,1,4H2,2H3,(H,25,31)(H2,26,27,28,29)
定義日:2023-08-21
最終更新日:2024-09-27
公開日:2024-08-21
識別子（ID）:~{N}-[3-[[6-chloranyl-2-[(1-ethylpyrazol-4-yl)amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide
XOK
XOK
表記:(2~{S})-2-azanyl-6-[[(6~{S})-6-sulfanyloctanoyl]amino]hexanoic acid
組成式:C14 H28 N2 O3 S
SMILES:CC[CH](S)CCCCC(=O)NCCCC[CH](N)C(O)=O
InChi:InChI=1S/C14H28N2O3S/c1-2-11(20)7-3-4-9-13(17)16-10-6-5-8-12(15)14(18)19/h11-12,20H,2-10,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
定義日:2015-11-24
最終更新日:2024-09-27
公開日:2016-08-10
識別子（ID）:(2~{S})-2-azanyl-6-[[(6~{S})-6-sulfanyloctanoyl]amino]hexanoic acid
SLZ
SLZ
表記:L-THIALYSINE
組成式:C5 H12 N2 O2 S
SMILES:O=C(O)C(N)CSCCN
InChi:InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:S-(2-aminoethyl)-L-cysteine
YMM
YMM
表記:(1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
組成式:C23 H41 N3 O8 S
SMILES:CC(C)CC(NC(=O)OC1CCC(CCC)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C23H41N3O8S/c1-4-5-15-6-8-17(9-7-15)34-23(30)26-18(12-14(2)3)21(28)25-19(22(29)35(31,32)33)13-16-10-11-24-20(16)27/h14-19,22,29H,4-13H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t15-,16-,17-,18-,19-,22-/m0/s1
定義日:2021-03-12
最終更新日:2024-09-27
公開日:2021-03-24
識別子（ID）:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1s,4S)-4-propylcyclohexyl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
3ZR
3ZR
表記:diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate
組成式:C28 H39 Cl N3 O8 P
SMILES:O=C1N=CC=C1CC(NC(=O)C(NC(=O)OCc2cccc(Cl)c2)CC3CCCCC3)C(O)P(=O)(OCC)OCC
InChi:InChI=1S/C28H39ClN3O8P/c1-3-39-41(37,40-4-2)27(35)24(17-21-13-14-30-25(21)33)31-26(34)23(16-19-9-6-5-7-10-19)32-28(36)38-18-20-11-8-12-22(29)15-20/h8,11-15,19,23-24,27,35H,3-7,9-10,16-18H2,1-2H3,(H,31,34)(H,32,36)/t23-,24-,27?/m0/s1
定義日:2014-12-18
最終更新日:2024-09-27
公開日:2015-03-25
識別子（ID）:diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate
SM2
SM2
表記:(1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID
組成式:C14 H14 B N O5 S
SMILES:O=C(NC(B(O)O)c1cc(C(=O)O)ccc1)Cc2sccc2
InChi:InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1
定義日:2002-10-23
最終更新日:2024-09-27
識別子（ID）:3-{(R)-(dihydroxyboranyl)[(thiophen-2-ylacetyl)amino]methyl}benzoic acid

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