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I80
I80
表記:(1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-{[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C24 H30 F3 N3 O6
SMILES:CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)COc1ccc(OC(F)(F)F)cc1
InChi:InChI=1S/C24H30F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,13-14,17,19-20,31H,7-12H2,1-2H3,(H,28,33)(H,29,34)/t13-,14-,17-,19-,20-/m0/s1
定義日:2021-10-01
最終更新日:2024-09-27
公開日:2022-11-09
識別子（ID）:(1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-{[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
YTF
YTF
表記:ethyl (4~{S})-4,7-bis(azanyl)-7-oxidanylidene-heptanoate
組成式:C9 H18 N2 O3
SMILES:CCOC(=O)CC[CH](N)CCC(N)=O
InChi:InChI=1S/C9H18N2O3/c1-2-14-9(13)6-4-7(10)3-5-8(11)12/h7H,2-6,10H2,1H3,(H2,11,12)/t7-/m0/s1
定義日:2023-02-21
最終更新日:2024-09-27
公開日:2023-03-01
識別子（ID）:ethyl (4~{S})-4,7-bis(azanyl)-7-oxidanylidene-heptanoate
SFR
SFR
表記:(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid
組成式:C12 H17 N O6 S
SMILES:OC(=O)C(C1NC(C(O)=O)=C(S1)C2OCCC2)C(O)C
InChi:InChI=1S/C12H17NO6S/c1-5(14)7(11(15)16)10-13-8(12(17)18)9(20-10)6-3-2-4-19-6/h5-7,10,13-14H,2-4H2,1H3,(H,15,16)(H,17,18)/t5-,6-,7-,10-/m1/s1
別名:FAROPENEM, unbound, hydrolyzed form
定義日:2007-11-27
最終更新日:2024-09-27
識別子（ID）:(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid
ZGV
ZGV
表記:4-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2H)-carboxylic acid
組成式:C18 H22 N2 O5
SMILES:OC(=O)N1CC=C1/C=C/C(=O)NC(=O)/C=CC(C)=CC=CC(O)CC
InChi:InChI=1S/C18H22N2O5/c1-3-15(21)6-4-5-13(2)7-9-16(22)19-17(23)10-8-14-11-12-20(14)18(24)25/h4-11,15,21H,3,12H2,1-2H3,(H,24,25)(H,19,22,23)/b6-4+,9-7+,10-8+,13-5+/t15-/m0/s1
定義日:2021-04-22
最終更新日:2024-09-27
公開日:2022-02-02
識別子（ID）:4-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2H)-carboxylic acid
XXN
XXN
表記:(3S)-4,7-dichloro-3-hydroxy-1,3-dihydro-2H-indol-2-one
組成式:C8 H5 Cl2 N O2
SMILES:Clc1ccc(Cl)c2c1NC(=O)C2O
InChi:InChI=1S/C8H5Cl2NO2/c9-3-1-2-4(10)6-5(3)7(12)8(13)11-6/h1-2,7,12H,(H,11,13)/t7-/m0/s1
定義日:2023-11-14
最終更新日:2024-09-27
公開日:2024-02-14
識別子（ID）:(3S)-4,7-dichloro-3-hydroxy-1,3-dihydro-2H-indol-2-one
UU4
UU4
表記:(2S)-2-amino-4-(L-serylamino)butanoic acid
組成式:C7 H15 N3 O4
SMILES:O=C(NCCC(C(=O)O)N)C(N)CO
InChi:InChI=1S/C7H15N3O4/c8-4(7(13)14)1-2-10-6(12)5(9)3-11/h4-5,11H,1-3,8-9H2,(H,10,12)(H,13,14)/t4-,5-/m0/s1
定義日:2012-11-14
最終更新日:2024-09-27
公開日:2013-08-21
識別子（ID）:(2S)-2-amino-4-(L-serylamino)butanoic acid
RM9
RM9
表記:(1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
組成式:C10 H8 B F O4
SMILES:B1(Oc3c(C(O)=O)c(ccc3C2C1C2)F)O
InChi:InChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m1/s1
定義日:2019-11-24
最終更新日:2024-09-27
公開日:2020-03-25
識別子（ID）:(1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
QFP
QFP
表記:2-hydroxyethyl hydrogen phenylboronate
組成式:C8 H11 B O3
SMILES:c1ccccc1B(OCCO)O
InChi:InChI=1S/C8H11BO3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
定義日:2019-10-23
最終更新日:2024-09-27
公開日:2019-10-30
識別子（ID）:2-hydroxyethyl hydrogen phenylboronate
YTH
YTH
表記:O-phosphono-L-allothreonine
組成式:C4 H10 N O6 P
SMILES:O=P(OC(C)C(N)C(=O)O)(O)O
InChi:InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3-/m0/s1
定義日:2014-10-07
最終更新日:2024-09-27
公開日:2014-12-03
識別子（ID）:O-phosphono-L-allothreonine
UU5
UU5
表記:(2S)-2-amino-4-[(oxoacetyl)amino]butanoic acid
組成式:C6 H10 N2 O4
SMILES:O=C(O)C(N)CCNC(=O)C=O
InChi:InChI=1S/C6H10N2O4/c7-4(6(11)12)1-2-8-5(10)3-9/h3-4H,1-2,7H2,(H,8,10)(H,11,12)/t4-/m0/s1
定義日:2012-11-12
最終更新日:2024-09-27
公開日:2013-08-21
識別子（ID）:(2S)-2-amino-4-[(oxoacetyl)amino]butanoic acid
ZGX
ZGX
表記:1-(3,4-dihydropyrazin-1(2H)-yl)ethan-1-one
組成式:C6 H10 N2 O
SMILES:CC(=O)N1C=CNCC1
InChi:InChI=1S/C6H10N2O/c1-6(9)8-4-2-7-3-5-8/h2,4,7H,3,5H2,1H3
定義日:2023-06-23
最終更新日:2024-09-27
公開日:2023-07-12
識別子（ID）:1-(3,4-dihydropyrazin-1(2H)-yl)ethan-1-one
S0Q
S0Q
表記:2-(1-hydroxy-6-((2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl)carbamoyl)-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
組成式:C17 H20 B N3 O7
SMILES:CN1CCN(CC1=O)C(=O)CNC(=O)c2ccc3[CH](CC(O)=O)OB(O)c3c2
InChi:InChI=1S/C17H20BN3O7/c1-20-4-5-21(9-15(20)23)14(22)8-19-17(26)10-2-3-11-12(6-10)18(27)28-13(11)7-16(24)25/h2-3,6,13,27H,4-5,7-9H2,1H3,(H,19,26)(H,24,25)/t13-/m0/s1
別名:2-[(3S)-6-[[2-(4-methyl-3-oxidanylidene-piperazin-1-yl)-2-oxidanylidene-ethyl]carbamoyl]-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethanoic acid
定義日:2020-11-04
最終更新日:2024-09-27
公開日:2021-08-11
識別子（ID）:2-[(3~{S})-6-[[2-(4-methyl-3-oxidanylidene-piperazin-1-yl)-2-oxidanylidene-ethyl]carbamoyl]-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid
QTU
QTU
表記:3-(thiophen-2-yl)propanoic acid
組成式:C7 H8 O2 S
SMILES:C(CCc1cccs1)(=O)O
InChi:InChI=1S/C7H8O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9)
定義日:2020-09-13
最終更新日:2024-09-27
公開日:2021-10-06
識別子（ID）:3-(thiophen-2-yl)propanoic acid
QFS
QFS
表記:2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate
組成式:C9 H13 B O4
SMILES:c1ccc(cc1B(OCCO)O)OC
InChi:InChI=1S/C9H13BO4/c1-13-9-4-2-3-8(7-9)10(12)14-6-5-11/h2-4,7,11-12H,5-6H2,1H3
定義日:2019-10-23
最終更新日:2024-09-27
公開日:2019-10-30
識別子（ID）:2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate
X1Z
X1Z
表記:~{N}-[(1~{R})-1-cyclohexyl-2-[[(2~{R})-3-methoxy-1-oxidanylidene-1-[[1-[(1~{S})-1-oxidanyl-2-oxidanylidene-2-(1,3-thiazol-2-ylmethylamino)ethyl]cyclobutyl]amino]propan-2-yl]amino]-2-oxidanylidene-ethyl]-4,4-bis(fluoranyl)cyclohexane-1-carboxamide
組成式:C29 H43 F2 N5 O6 S
SMILES:COC[CH](NC(=O)[CH](NC(=O)C1CCC(F)(F)CC1)C2CCCCC2)C(=O)NC3(CCC3)[CH](O)C(=O)NCc4sccn4
InChi:InChI=1S/C29H43F2N5O6S/c1-42-17-20(25(39)36-28(10-5-11-28)23(37)27(41)33-16-21-32-14-15-43-21)34-26(40)22(18-6-3-2-4-7-18)35-24(38)19-8-12-29(30,31)13-9-19/h14-15,18-20,22-23,37H,2-13,16-17H2,1H3,(H,33,41)(H,34,40)(H,35,38)(H,36,39)/t20-,22-,23-/m1/s1
定義日:2023-10-19
最終更新日:2024-09-27
公開日:2024-08-28
識別子（ID）:~{N}-[(1~{R})-1-cyclohexyl-2-[[(2~{R})-3-methoxy-1-oxidanylidene-1-[[1-[(1~{S})-1-oxidanyl-2-oxidanylidene-2-(1,3-thiazol-2-ylmethylamino)ethyl]cyclobutyl]amino]propan-2-yl]amino]-2-oxidanylidene-ethyl]-4,4-bis(fluoranyl)cyclohexane-1-carboxamide
S0R
S0R
表記:(2S)-2-benzamido-4-methyl-pentanoic acid
組成式:C13 H17 N O3
SMILES:CC(C)C[CH](NC(=O)c1ccccc1)C(O)=O
InChi:InChI=1S/C13H17NO3/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1
定義日:2023-04-07
最終更新日:2024-09-27
公開日:2023-04-19
識別子（ID）:(2~{S})-2-benzamido-4-methyl-pentanoic acid
SFW
SFW
表記:1-[4-methyl-2-(trifluoromethyl)phenyl]-2-phenyl-imidazole
組成式:C17 H13 F3 N2
SMILES:Cc1ccc(n2ccnc2c3ccccc3)c(c1)C(F)(F)F
InChi:InChI=1S/C17H13F3N2/c1-12-7-8-15(14(11-12)17(18,19)20)22-10-9-21-16(22)13-5-3-2-4-6-13/h2-11H,1H3
定義日:2020-11-16
最終更新日:2024-09-27
公開日:2021-06-16
識別子（ID）:1-[4-methyl-2-(trifluoromethyl)phenyl]-2-phenyl-imidazole
W4T
W4T
表記:3-bromo-S-beta-phenylalanine
組成式:C9 H10 Br N O2
SMILES:N[CH](CC(O)=O)c1cccc(Br)c1
InChi:InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
別名:(3S)-3-azanyl-3-(3-bromophenyl)propanoic acid
定義日:2023-04-28
最終更新日:2024-09-27
公開日:2024-01-10
識別子（ID）:(3~{S})-3-azanyl-3-(3-bromophenyl)propanoic acid
RMD
RMD
表記:[(1,2,5,6-eta)-cyclooctane-1,2,5,6-tetrayl]{(1,2,3,4,5-eta)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclopentadienyl}rhodium
組成式:C19 H24 N O2 Rh
SMILES:O=C1N(C(=O)CC1)CCC2%10C7C8C9C2[Rh]789%10456C3CCC6C5CCC34
InChi:InChI=1S/C11H12NO2.C8H12.Rh/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9
定義日:2013-10-18
最終更新日:2024-09-27
公開日:2014-04-09
識別子（ID）:[(1,2,5,6-eta)-cyclooctane-1,2,5,6-tetrayl]{(1,2,3,4,5-eta)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclopentadienyl}rhodium
R8F
R8F
表記:(1R,5S)-8-(9H-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde
組成式:C14 H11 N5 O3
SMILES:O=CC1=CO[CH]2C[CH]1C(=CN2c3ncnc4nc[nH]c34)C=O
InChi:InChI=1S/C14H11N5O3/c20-3-8-2-19(11-1-10(8)9(4-21)5-22-11)14-12-13(16-6-15-12)17-7-18-14/h2-7,10-11H,1H2,(H,15,16,17,18)/t10-,11+/m0/s1
別名:(1~{R},5~{S})-8-(7~{H}-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde
定義日:2022-11-25
最終更新日:2024-09-27
公開日:2023-11-29
識別子（ID）:(1~{R},5~{S})-8-(7~{H}-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde
T9E
T9E
表記:Selenothreonine
組成式:C4 H9 N O2 Se
SMILES:C[CH]([SeH])[CH](N)C(O)=O
InChi:InChI=1S/C4H9NO2Se/c1-2(8)3(5)4(6)7/h2-3,8H,5H2,1H3,(H,6,7)/t2-,3+/m1/s1
定義日:2018-02-17
最終更新日:2024-09-27
公開日:2019-02-20
識別子（ID）:(2~{R},3~{R})-2-azanyl-3-selanyl-butanoic acid
R8H
R8H
表記:(2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide
組成式:C28 H30 N4 O4
SMILES:O[CH]([CH](Cc1ccccc1)NC(=O)[CH]2CCC(=O)N2Cc3ccccc3)C(=O)NCc4ccccn4
InChi:InChI=1S/C28H30N4O4/c33-25-15-14-24(32(25)19-21-11-5-2-6-12-21)27(35)31-23(17-20-9-3-1-4-10-20)26(34)28(36)30-18-22-13-7-8-16-29-22/h1-13,16,23-24,26,34H,14-15,17-19H2,(H,30,36)(H,31,35)/t23-,24-,26+/m1/s1
定義日:2020-09-18
最終更新日:2024-09-27
公開日:2021-07-07
識別子（ID）:(2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide
UUH
UUH
表記:(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol
組成式:C26 H36 B F2 N5 O4
SMILES:Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2CCCCc4cn(C[CH]5[CH](O)C[CH](O)[CH](O)[CH]5O)nn4
InChi:InChI=1S/C26H36BF2N5O4/c1-14-9-16(3)33-23(14)19(24-15(2)10-17(4)34(24)27(33,28)29)8-6-5-7-18-12-32(31-30-18)13-20-21(35)11-22(36)26(38)25(20)37/h9-10,12,20-22,25-26,35-38H,5-8,11,13H2,1-4H3/t20-,21-,22-,25+,26+/m0/s1
定義日:2021-03-19
最終更新日:2024-09-27
公開日:2022-03-30
識別子（ID）:(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol
ZY9
ZY9
表記:6-(aminomethyl)pyridine-2-carboxylic acid
組成式:C7 H8 N2 O2
SMILES:NCc1cccc(n1)C(O)=O
InChi:InChI=1S/C7H8N2O2/c8-4-5-2-1-3-6(9-5)7(10)11/h1-3H,4,8H2,(H,10,11)
定義日:2018-10-24
最終更新日:2024-09-27
公開日:2019-09-18
識別子（ID）:6-(aminomethyl)pyridine-2-carboxylic acid
PMF
PMF
表記:PHENYLMETHYLSULFONYL FLUORIDE
組成式:C7 H7 F O2 S
SMILES:FS(=O)(=O)Cc1ccccc1
InChi:InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
別名:PMSF
定義日:2001-03-29
最終更新日:2024-09-27
公開日:2019-01-16
識別子（ID）:phenylmethanesulfonyl fluoride

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