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OGZ
OGZ
表記:[3-(trifluoromethyl)phenyl]methanamine
組成式:C8 H8 F3 N
SMILES:NCc1cccc(c1)C(F)(F)F
InChi:InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2
定義日:2020-03-09
最終更新日:2024-09-27
公開日:2021-03-31
識別子（ID）:[3-(trifluoromethyl)phenyl]methanamine
TCQ
TCQ
表記:(1S,2R)-N-{(1E)-5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene}-2-phenylcyclopropanaminium
組成式:C18 H19 N2 O4
SMILES:O=C(O)C(N)CC=3C(=O)C=C(O)C(=[NH+]C2CC2c1ccccc1)C=3
InChi:InChI=1S/C18H18N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,7,9,12-14,22H,6,8,19H2,(H,23,24)/p+1/b20-15+/t12-,13+,14+/m1/s1
定義日:2004-07-27
最終更新日:2024-09-27
識別子（ID）:(1S,2R)-N-{(1E)-5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene}-2-phenylcyclopropanaminium
QJN
QJN
表記:(1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol
組成式:C20 H38 O10
SMILES:CCCCCCCO[CH]1[CH](O)[CH](O)[CH](O[CH]1CO)O[CH]2[CH](O)[CH](O)C[CH](O)[CH]2CO
InChi:InChI=1S/C20H38O10/c1-2-3-4-5-6-7-28-19-14(10-22)29-20(17(27)16(19)26)30-18-11(9-21)12(23)8-13(24)15(18)25/h11-27H,2-10H2,1H3/t11-,12+,13-,14+,15+,16+,17+,18+,19+,20+/m0/s1
定義日:2020-06-18
最終更新日:2024-09-27
公開日:2021-02-10
識別子（ID）:(1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol
TS9
TS9
表記:(2S,3S,4R)-2-amino-3,4-dihydroxy-3-methylpentanoic acid
組成式:C6 H13 N O4
SMILES:O=C(O)C(N)C(O)(C)C(O)C
InChi:InChI=1S/C6H13NO4/c1-3(8)6(2,11)4(7)5(9)10/h3-4,8,11H,7H2,1-2H3,(H,9,10)/t3-,4-,6-/m1/s1
定義日:2008-03-11
最終更新日:2024-09-27
識別子（ID）:(2S,3S,4R)-2-amino-3,4-dihydroxy-3-methylpentanoic acid (non-preferred name)
MU9
MU9
表記:2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
組成式:C21 H27 Cl2 F2 N3 O2
SMILES:FC1(F)CCC(CC1)(Nc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl
InChi:InChI=1S/C21H27Cl2F2N3O2/c22-13-18(29)26-14-15-5-11-28(12-6-15)19(30)20(7-9-21(24,25)10-8-20)27-17-3-1-16(23)2-4-17/h1-4,15,27H,5-14H2,(H,26,29)
定義日:2022-08-04
最終更新日:2024-09-27
公開日:2023-09-20
識別子（ID）:2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
RBL
RBL
表記:D-ribulose
組成式:C5 H10 O5
SMILES:O=C(CO)C(O)C(O)CO
InChi:InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1
定義日:2009-01-26
最終更新日:2024-09-27
公開日:2013-11-27
識別子（ID）:D-ribulose
8PW
8PW
表記:(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
組成式:C23 H25 F6 N3 O5 S
SMILES:O=S(=O)(c1ccc(OCC(F)(F)F)cc1C(F)(F)F)C4CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C3(C)CC3)C4
InChi:InChI=1S/C23H25F6N3O5S/c1-20(4-5-20)19(34)32-10-14(9-16(32)18(33)31-21(11-30)6-7-21)38(35,36)17-3-2-13(37-12-22(24,25)26)8-15(17)23(27,28)29/h2-3,8,11,14,16,30H,4-7,9-10,12H2,1H3,(H,31,33)/b30-11+/t14-,16+/m1/s1
定義日:2013-06-03
最終更新日:2024-09-27
公開日:2014-06-18
識別子（ID）:(4R)-N-{1-[(E)-iminomethyl]cyclopropyl}-1-[(1-methylcyclopropyl)carbonyl]-4-{[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide
U6Y
U6Y
表記:benzyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidin-3-yl}carbamate
組成式:C29 H41 N5 O7
SMILES:CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)C(=O)NC1CC1)N1CC(CC1=O)NC(=O)OCc1ccccc1
InChi:InChI=1S/C29H41N5O7/c1-17(2)12-23(34-15-21(14-24(34)35)32-29(40)41-16-18-6-4-3-5-7-18)27(38)33-22(13-19-10-11-30-26(19)37)25(36)28(39)31-20-8-9-20/h3-7,17,19-23,25,36H,8-16H2,1-2H3,(H,30,37)(H,31,39)(H,32,40)(H,33,38)/t19-,21-,22-,23-,25+/m0/s1
定義日:2022-08-08
最終更新日:2024-09-27
公開日:2023-04-05
識別子（ID）:benzyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidin-3-yl}carbamate
MUB
MUB
表記:N-acetyl-alpha-muramic acid
組成式:C11 H19 N O8
SMILES:O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C
InChi:InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1
別名:N-acetyl-muramic acid
定義日:2004-03-16
最終更新日:2024-09-27
識別子（ID）:2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose
SJK
SJK
表記:5-oxidanylidene-~{N}-(2-sulfanylethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
組成式:C9 H11 N3 O2 S2
SMILES:SCCNC(=O)C1=CN=C2SCCN2C1=O
InChi:InChI=1S/C9H11N3O2S2/c13-7(10-1-3-15)6-5-11-9-12(8(6)14)2-4-16-9/h5,15H,1-4H2,(H,10,13)
定義日:2020-11-17
最終更新日:2024-09-27
公開日:2020-12-09
識別子（ID）:5-oxidanylidene-~{N}-(2-sulfanylethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
OXD
OXD
表記:OXALIC ACID
組成式:C2 H2 O4
SMILES:O=C(O)C(=O)O
InChi:InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
定義日:2003-06-20
最終更新日:2024-09-27
識別子（ID）:ethanedioic acid
OXE
OXE
表記:ORTHO-XYLENE
組成式:C8 H10
SMILES:c1cccc(c1C)C
InChi:InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:1,2-dimethylbenzene
8Q1
8Q1
表記:S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] dodecanethioate
組成式:C23 H45 N2 O8 P S
SMILES:O=C(CCCCCCCCCCC)SCCNC(CCNC(C(C(COP(=O)(O)O)(C)C)O)=O)=O
InChi:InChI=1S/C23H45N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-20(27)35-17-16-24-19(26)14-15-25-22(29)21(28)23(2,3)18-33-34(30,31)32/h21,28H,4-18H2,1-3H3,(H,24,26)(H,25,29)(H2,30,31,32)/t21-/m0/s1
別名:S-dodecanoyl-4'-phosphopantetheine
定義日:2017-02-28
最終更新日:2024-09-27
公開日:2017-06-21
識別子（ID）:S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] dodecanethioate
M1M
M1M
表記:1,1-Methanediyl Bismethanethiosulfonate
組成式:C3 H8 O4 S4
SMILES:S(S(=O)(=O)C)CSS(=O)(=O)C
InChi:InChI=1S/C3H8O4S4/c1-10(4,5)8-3-9-11(2,6)7/h3H2,1-2H3
別名:S,S'-methylene dimethanesulfonothioate
定義日:2016-05-12
最終更新日:2024-09-27
公開日:2020-05-27
識別子（ID）:S,S'-methylene dimethanesulfonothioate
TCX
TCX
表記:ethylphosphoramidic acid
組成式:C2 H8 N O3 P
SMILES:O=P(O)(O)NCC
InChi:InChI=1S/C2H8NO3P/c1-2-3-7(4,5)6/h2H2,1H3,(H3,3,4,5,6)
定義日:2009-05-12
最終更新日:2024-09-27
識別子（ID）:ethylphosphoramidic acid
M1N
M1N
表記:(1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-NAPHTHYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID
組成式:C23 H32 B N3 O5
SMILES:O=C(NC(C(=O)NC(B(O)O)CC(C)C)Cc2c1ccccc1ccc2)N3CCOCC3
InChi:InChI=1S/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1
別名:N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID
定義日:2006-01-10
最終更新日:2024-09-27
識別子（ID）:[(1R)-3-methyl-1-({(2R)-2-[(morpholin-4-ylcarbonyl)amino]-3-naphthalen-1-ylpropanoyl}amino)butyl]boronic acid (non-preferred name)
RBS
RBS
表記:N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE
組成式:C17 H14 N4 O
SMILES:O=C(/C=C)Nc3cc1c(ncnc1Nc2ccccc2)cc3
InChi:InChI=1S/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21)
定義日:2006-08-02
最終更新日:2024-09-27
識別子（ID）:N-[4-(phenylamino)quinazolin-6-yl]prop-2-enamide
OXJ
OXJ
表記:1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine
組成式:C10 H9 F6 N
SMILES:CNCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C10H9F6N/c1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4,17H,5H2,1H3
定義日:2019-07-15
最終更新日:2024-09-27
公開日:2019-12-11
識別子（ID）:1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine
Q5O
Q5O
表記:~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
組成式:C23 H17 Cl F4 N2 O3
SMILES:Cc1cc(OC(F)F)ccc1NC(=O)c2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)cc3
InChi:InChI=1S/C23H17ClF4N2O3/c1-12-8-15(33-23(27)28)6-7-20(12)30-22(32)16-9-17(19(26)10-18(16)24)21(31)29-11-13-2-4-14(25)5-3-13/h2-10,23H,11H2,1H3,(H,29,31)(H,30,32)
定義日:2022-10-14
最終更新日:2024-09-27
公開日:2022-12-28
識別子（ID）:~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
OHD
OHD
表記:{(4Z)-2-[(1S)-1-aminoethyl]-4-[(3-chloro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
組成式:C14 H14 Cl N3 O4
SMILES:NC(C)C1=N/C(C(N1CC(O)=O)=O)=Cc2ccc(c(c2)Cl)O
InChi:InChI=1S/C14H14ClN3O4/c1-7(16)13-17-10(14(22)18(13)6-12(20)21)5-8-2-3-11(19)9(15)4-8/h2-5,7,19H,6,16H2,1H3,(H,20,21)/b10-5-/t7-/m0/s1
別名:PEPTIDE DERIVED CHROMOPHORE
定義日:2019-06-25
最終更新日:2024-09-27
公開日:2019-08-07
識別子（ID）:{(4Z)-2-[(1S)-1-aminoethyl]-4-[(3-chloro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
PBA
PBA
表記:PHENYLETHANE BORONIC ACID
組成式:C8 H11 B O2
SMILES:OB(O)CCc1ccccc1
InChi:InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(2-phenylethyl)boronic acid
M1R
M1R
表記:1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
組成式:C30 H38 N6 O2
SMILES:c5(N2Cc3nc(nc(N1CCN(CC1)C(CC)=O)c3CC2)OCC4N(C)CCC4)cccc6c5cccc6
InChi:InChI=1S/C30H38N6O2/c1-3-28(37)34-16-18-35(19-17-34)29-25-13-15-36(27-12-6-9-22-8-4-5-11-24(22)27)20-26(25)31-30(32-29)38-21-23-10-7-14-33(23)2/h4-6,8-9,11-12,23H,3,7,10,13-21H2,1-2H3/t23-/m0/s1
定義日:2019-10-31
最終更新日:2024-09-27
公開日:2020-04-22
識別子（ID）:1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
U76
U76
表記:(3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate
組成式:C30 H41 F2 N5 O7
SMILES:O=C1NCCC1CC(NC(=O)C(CC(C)C)N1CC(CCC1=O)NC(=O)OCc1cc(F)cc(F)c1)C(O)C(=O)NC1CC1
InChi:InChI=1S/C30H41F2N5O7/c1-16(2)9-24(28(41)36-23(12-18-7-8-33-27(18)40)26(39)29(42)34-21-3-4-21)37-14-22(5-6-25(37)38)35-30(43)44-15-17-10-19(31)13-20(32)11-17/h10-11,13,16,18,21-24,26,39H,3-9,12,14-15H2,1-2H3,(H,33,40)(H,34,42)(H,35,43)(H,36,41)/t18-,22-,23-,24-,26+/m0/s1
定義日:2022-08-08
最終更新日:2024-09-27
公開日:2023-04-05
識別子（ID）:(3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate
TSL
TSL
表記:TRANS-ENAMINE INTERMEDIATE OF SULBACTAM
組成式:C8 H13 N O5 S
SMILES:O=S(O)C(C(NC=CC=O)C(=O)O)(C)C
InChi:InChI=1S/C8H13NO5S/c1-8(2,15(13)14)6(7(11)12)9-4-3-5-10/h3-6,9H,1-2H3,(H,11,12)(H,13,14)/b4-3+/t6-/m0/s1
定義日:2005-07-28
最終更新日:2024-09-27
識別子（ID）:N-[(1E)-3-oxoprop-1-en-1-yl]-3-sulfino-D-valine
PBC
PBC
表記:PHENYL BORONIC ACID
組成式:C6 H7 B O2
SMILES:OB(O)c1ccccc1
InChi:InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
定義日:2001-08-29
最終更新日:2024-09-27
識別子（ID）:phenylboronic acid

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