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IRW
IRW
表記:(1S,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
組成式:C25 H37 N3 O9 S
SMILES:COc1ccc(cc1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C25H37N3O9S/c1-14(2)10-20(23(30)27-21(24(31)38(33,34)35)12-16-8-9-26-22(16)29)28-25(32)37-13-17-11-19(17)15-4-6-18(36-3)7-5-15/h4-7,14,16-17,19-21,24,31H,8-13H2,1-3H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t16-,17-,19-,20-,21-,24-/m0/s1
定義日:2022-01-27
最終更新日:2024-09-27
公開日:2022-02-09
識別子（ID）:(1S,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
175
175
表記:3,5-DIHYDRO-5-METHYLIDENE-4H-IMIDAZOL-4-ON
組成式:C8 H16 N4 O3
SMILES:O=C1N(CC(=O)O)C(NC1CN)C(N)C
InChi:InChI=1S/C8H16N4O3/c1-4(10)7-11-5(2-9)8(15)12(7)3-6(13)14/h4-5,7,11H,2-3,9-10H2,1H3,(H,13,14)/t4-,5-,7-/m0/s1
定義日:2004-05-23
最終更新日:2024-09-27
識別子（ID）:[(2S,4S)-2-[(1S)-1-aminoethyl]-4-(aminomethyl)-5-oxoimidazolidin-1-yl]acetic acid
IRZ
IRZ
表記:N~2~-({[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
組成式:C24 H32 Cl N3 O5
SMILES:Clc1cccc(c1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=O
InChi:InChI=1S/C24H32ClN3O5/c1-14(2)8-21(23(31)27-19(12-29)10-16-6-7-26-22(16)30)28-24(32)33-13-17-11-20(17)15-4-3-5-18(25)9-15/h3-5,9,12,14,16-17,19-21H,6-8,10-11,13H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-/m0/s1
定義日:2022-01-27
最終更新日:2024-09-27
公開日:2022-06-22
識別子（ID）:N~2~-({[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
IS4
IS4
表記:(7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C23 H30 Br N5 O4
SMILES:CCC(=O)N1CCC(CC1)[CH]2CCNc3n2nc(c4cc(OC)c(Br)c(OC)c4)c3C(N)=O
InChi:InChI=1S/C23H30BrN5O4/c1-4-18(30)28-9-6-13(7-10-28)15-5-8-26-23-19(22(25)31)21(27-29(15)23)14-11-16(32-2)20(24)17(12-14)33-3/h11-13,15,26H,4-10H2,1-3H3,(H2,25,31)/t15-/m0/s1
定義日:2022-07-14
最終更新日:2024-09-27
公開日:2023-05-17
識別子（ID）:(7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
IS5
IS5
表記:N~2~-({[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
組成式:C24 H32 F N3 O5
SMILES:Fc1cccc(c1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=O
InChi:InChI=1S/C24H32FN3O5/c1-14(2)8-21(23(31)27-19(12-29)10-16-6-7-26-22(16)30)28-24(32)33-13-17-11-20(17)15-4-3-5-18(25)9-15/h3-5,9,12,14,16-17,19-21H,6-8,10-11,13H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-/m0/s1
定義日:2022-01-27
最終更新日:2024-09-27
公開日:2022-06-22
識別子（ID）:N~2~-({[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
IS7
IS7
表記:1,5-dimethyl-3~{H}-indol-2-one
組成式:C10 H11 N O
SMILES:CN1C(=O)Cc2cc(C)ccc12
InChi:InChI=1S/C10H11NO/c1-7-3-4-9-8(5-7)6-10(12)11(9)2/h3-5H,6H2,1-2H3
定義日:2020-05-05
最終更新日:2024-09-27
公開日:2021-05-12
識別子（ID）:1,5-dimethyl-3~{H}-indol-2-one
17J
17J
表記:4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
組成式:C18 H18 N6 O S
SMILES:O=C(Nc1cccnc1)N4CCN(c2nc(ns2)c3ccccc3)CC4
InChi:InChI=1S/C18H18N6OS/c25-17(20-15-7-4-8-19-13-15)23-9-11-24(12-10-23)18-21-16(22-26-18)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,20,25)
定義日:2012-10-25
最終更新日:2024-09-27
公開日:2013-02-01
識別子（ID）:4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
17K
17K
表記:(3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-D-valine
組成式:C22 H22 N2 O7 S
SMILES:O=C(O)C(Nc2c(cc1ccccn12)C=O)C(S(=O)O)(C)COC(=O)Cc3ccccc3
InChi:InChI=1S/C22H22N2O7S/c1-22(32(29)30,14-31-18(26)11-15-7-3-2-4-8-15)19(21(27)28)23-20-16(13-25)12-17-9-5-6-10-24(17)20/h2-10,12-13,19,23H,11,14H2,1H3,(H,27,28)(H,29,30)/t19-,22-/m0/s1
別名:penam sulfone SA1-204, open form
定義日:2012-10-26
最終更新日:2024-09-27
公開日:2013-07-31
識別子（ID）:(3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-D-valine
ISG
ISG
表記:N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide
組成式:C24 H33 N3 O5
SMILES:CC(C)CC(NC(=O)OCC1CC1c1ccccc1)C(=O)NC(CC1CCNC1=O)C=O
InChi:InChI=1S/C24H33N3O5/c1-15(2)10-21(23(30)26-19(13-28)11-17-8-9-25-22(17)29)27-24(31)32-14-18-12-20(18)16-6-4-3-5-7-16/h3-7,13,15,17-21H,8-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t17-,18-,19-,20-,21-/m0/s1
定義日:2022-01-27
最終更新日:2024-09-27
公開日:2022-06-22
識別子（ID）:N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide
17O
17O
表記:(7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
組成式:C12 H11 N3 O3 S2
SMILES:O=C(O)C3=CSC(c1nn2c(c1)CSC2)C(=CN3)C=O
InChi:InChI=1S/C12H11N3O3S2/c16-3-7-2-13-10(12(17)18)5-20-11(7)9-1-8-4-19-6-15(8)14-9/h1-3,5,11,13H,4,6H2,(H,17,18)/t11-/m1/s1
定義日:2012-10-26
最終更新日:2024-09-27
公開日:2013-07-31
識別子（ID）:(7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
ISM
ISM
表記:5-AMINO-2-(2-METHOXY-2-OXOETHYL)BENZOIC ACID
組成式:C10 H11 N O4
SMILES:O=C(O)c1cc(N)ccc1CC(=O)OC
InChi:InChI=1S/C10H11NO4/c1-15-9(12)4-6-2-3-7(11)5-8(6)10(13)14/h2-3,5H,4,11H2,1H3,(H,13,14)
定義日:2010-08-24
最終更新日:2024-09-27
識別子（ID）:5-amino-2-(2-methoxy-2-oxoethyl)benzoic acid
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
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
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
17Z
17Z
表記:2-methylnaphthalene-1,4-diol
組成式:C11 H10 O2
SMILES:Oc2c1ccccc1c(O)c(c2)C
InChi:InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3
別名:Menadione, bound form
定義日:2012-10-31
最終更新日:2024-09-27
公開日:2013-03-06
識別子（ID）:2-methylnaphthalene-1,4-diol
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
IT3
IT3
表記:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
組成式:C21 H37 N3 O8 S
SMILES:CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C21H37N3O8S/c1-4-5-13-9-15(13)11-32-21(28)24-16(8-12(2)3)19(26)23-17(20(27)33(29,30)31)10-14-6-7-22-18(14)25/h12-17,20,27H,4-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t13-,14+,15+,16+,17+,20+/m1/s1
定義日:2022-01-27
最終更新日:2024-09-27
公開日:2022-02-09
識別子（ID）:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
18A
18A
表記:N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}propanamide
組成式:C19 H21 N O2
SMILES:O=C(Nc1ccc(cc1)C=Cc2cc(c(O)c(c2)C)C)CC
InChi:InChI=1S/C19H21NO2/c1-4-18(21)20-17-9-7-15(8-10-17)5-6-16-11-13(2)19(22)14(3)12-16/h5-12,22H,4H2,1-3H3,(H,20,21)/b6-5+
別名:(E)-N-(4-(4-hydroxy-3,5-dimethylstyryl)phenyl)propionamide, bound form
定義日:2012-11-01
最終更新日:2024-09-27
公開日:2013-12-04
識別子（ID）:N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}propanamide
ITG
ITG
表記:(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
組成式:C21 H37 N3 O8 S
SMILES:CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C21H37N3O8S/c1-4-5-13-9-15(13)11-32-21(28)24-16(8-12(2)3)19(26)23-17(20(27)33(29,30)31)10-14-6-7-22-18(14)25/h12-17,20,27H,4-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t13-,14+,15+,16+,17+,20-/m1/s1
定義日:2022-01-27
最終更新日:2024-09-27
公開日:2022-02-09
識別子（ID）:(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
18W
18W
表記:3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
組成式:C20 H22 N2 O9
SMILES:O=C2C(=C(C(=Cc1c(c(c(n1)C)CC(=O)O)CCC(=O)O)N2)CC(=O)O)CCC(=O)O
InChi:InChI=1S/C20H22N2O9/c1-9-12(6-18(27)28)10(2-4-16(23)24)14(21-9)8-15-13(7-19(29)30)11(20(31)22-15)3-5-17(25)26/h8,21H,2-7H2,1H3,(H,22,31)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/b15-8-
定義日:2012-11-08
最終更新日:2024-09-27
公開日:2013-02-22
識別子（ID）:3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
ITX
ITX
表記:(1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
組成式:C25 H37 N3 O9 S
SMILES:COc1ccc(cc1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C25H37N3O9S/c1-14(2)10-20(23(30)27-21(24(31)38(33,34)35)12-16-8-9-26-22(16)29)28-25(32)37-13-17-11-19(17)15-4-6-18(36-3)7-5-15/h4-7,14,16-17,19-21,24,31H,8-13H2,1-3H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t16-,17-,19-,20-,21-,24+/m0/s1
定義日:2022-01-27
最終更新日:2024-09-27
公開日:2022-02-09
識別子（ID）:(1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
ITZ
ITZ
表記:2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxylic acid
組成式:C9 H14 N2 O2 S
SMILES:NC(c1nc(C(=O)O)cs1)C(CC)C
InChi:InChI=1S/C9H14N2O2S/c1-3-5(2)7(10)8-11-6(4-14-8)9(12)13/h4-5,7H,3,10H2,1-2H3,(H,12,13)/t5-,7-/m0/s1
定義日:2019-12-04
最終更新日:2024-09-27
公開日:2020-12-02
識別子（ID）:2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxylic acid
IU
IU
表記:5-IODOURIDINE-5'-MONOPHOSPHATE
組成式:C9 H12 I N2 O9 P
SMILES:IC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C9H12IN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
定義日:2005-05-31
最終更新日:2024-09-27
識別子（ID）:5-iodouridine 5'-(dihydrogen phosphate)
5VR
5VR
表記:[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
組成式:C9 H16 N4 O7 S
SMILES:CC(=O)NNC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O
InChi:InChI=1S/C9H16N4O7S/c1-6(15)10-11-9(16)8-3-2-7(4-13(8)5-14)12-20-21(17,18)19/h5,7-8,12H,2-4H2,1H3,(H,10,15)(H,11,16)(H,17,18,19)/t7-,8+/m1/s1
定義日:2015-12-11
最終更新日:2024-09-27
公開日:2016-01-20
識別子（ID）:[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
5VV
5VV
表記:N-carbamoyl-L-Asparagine
組成式:C5 H8 N2 O5
SMILES:NC(=O)C[CH](NC(O)=O)C(O)=O
InChi:InChI=1S/C5H8N2O5/c6-3(8)1-2(4(9)10)7-5(11)12/h2,7H,1H2,(H2,6,8)(H,9,10)(H,11,12)/t2-/m0/s1
定義日:2015-12-14
最終更新日:2024-09-27
公開日:2016-05-18
識別子（ID）:(2~{S})-4-azanyl-2-(carboxyamino)-4-oxidanylidene-butanoic acid

238582

件を2025-07-09に公開中

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