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A1IG2
A1IG2
表記:Bomedemstat FAD adduct
組成式:C36 H42 F N9 O16 P2
SMILES:Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C[CH](O)N7c2cc1C)c8ccc(F)cc8
InChi:InChI=1S/C36H42FN9O16P2/c1-15-7-20-21(8-16(15)2)46-25(49)9-19(17-3-5-18(37)6-4-17)36(46)33(42-35(54)43-34(36)53)44(20)10-22(47)27(50)23(48)11-59-63(55,56)62-64(57,58)60-12-24-28(51)29(52)32(61-24)45-14-41-26-30(38)39-13-40-31(26)45/h3-8,13-14,19,22-25,27-29,32,47-52H,9-12H2,1-2H3,(H,55,56)(H,57,58)(H2,38,39,40)(H,43,53,54)/t19-,22+,23-,24-,25-,27+,28-,29-,32-,36+/m1/s1
定義日:2024-07-02
最終更新日:2024-07-05
公開日:2024-07-10
A1H0M
A1H0M
表記:6-bromanyl-1,3-benzothiazol-2-amine
組成式:C7 H5 Br N2 S
SMILES:Nc1sc2cc(Br)ccc2n1
InChi:InChI=1S/C7H5BrN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
定義日:2023-12-15
最終更新日:2024-06-14
公開日:2024-06-19
識別子（ID）:6-bromanyl-1,3-benzothiazol-2-amine
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:2024-01-19
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
MED
MED
表記:D-METHIONINE
組成式:C5 H11 N O2 S
SMILES:O=C(O)C(N)CCSC
InChi:InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
定義日:2002-01-18
最終更新日:2023-11-03
識別子（ID）:D-methionine
DMG
DMG
表記:N,N-DIMETHYLGLYCINE
組成式:C4 H9 N O2
SMILES:O=C(O)CN(C)C
InChi:InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
別名:DIMETHYLGLYCINE
定義日:2000-03-20
最終更新日:2023-11-03
識別子（ID）:N,N-dimethylglycine
YOZ
YOZ
表記:(2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide
組成式:C12 H22 N4 O3
SMILES:OC1(N)CCC(C(=O)NC2CCNCC2)N(C=O)C1
InChi:InChI=1S/C12H22N4O3/c13-12(19)4-1-10(16(7-12)8-17)11(18)15-9-2-5-14-6-3-9/h8-10,14,19H,1-7,13H2,(H,15,18)/t10-,12+/m0/s1
別名:Relebactam, the acylated, desulfated, imine-hydrolysis intermediate
定義日:2023-02-15
最終更新日:2023-08-04
公開日:2023-08-09
識別子（ID）:(2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide
JGC
JGC
表記:Flavin mononucleotide (semi-quinone intermediate)
組成式:C17 H23 N4 O9 P
SMILES:Cc1cc2N[CH]3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
InChi:InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-14,18,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,13+,14-/m0/s1
別名:[(2R,3S,4S)-5-[(4aR)-7,8-dimethyl-2,4-bis(oxidanylidene)-4a,5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
定義日:2022-04-27
最終更新日:2023-05-19
公開日:2023-05-24
識別子（ID）:[(2~{R},3~{S},4~{S})-5-[(4~{a}~{R})-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a},5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
IWE
IWE
表記:Azosemide
組成式:C12 H11 Cl N6 O2 S2
SMILES:N[S](=O)(=O)c1cc(c(NCc2sccc2)cc1Cl)c3[nH]nnn3
InChi:InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)
別名:2-chloranyl-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide
定義日:2022-04-14
最終更新日:2023-04-21
公開日:2023-04-26
識別子（ID）:2-chloranyl-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide
PN9
PN9
表記:(4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate
組成式:C13 H19 N2 O7 P S
SMILES:O=C(O)C(CCSC)=[NH+]C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O
InChi:InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,14,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b10-6-,15-11+
別名:PLP-Met adduct intermediate in zwitterionic form
定義日:2022-01-14
最終更新日:2022-05-27
公開日:2022-06-01
識別子（ID）:(4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate
8QY
8QY
表記:N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea
組成式:C19 H27 N3 O2 S
SMILES:Oc1ccc(cc1)CC(CNC(=O)NC(C)Cc1ccsc1)N(C)C
InChi:InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1
定義日:2021-09-27
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea
QBZ
QBZ
表記:(2~{S},3~{S})-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-3-methyl-2-[(~{E})-3-oxidanylidenepropylideneamino]-4-(1,2,3-triaz ol-1-yl)butanoic acid
組成式:C10 H13 N4 O6 S
SMILES:C[C](Cn1ccnn1)([CH](N=CCC(O)=O)C(O)=O)[S-](=O)=O
InChi:InChI=1S/C10H13N4O6S/c1-10(21(19)20,6-14-5-4-12-13-14)8(9(17)18)11-3-2-7(15)16/h3-5,8H,2,6H2,1H3,(H,15,16)(H,17,18)/q-1/b11-3+/t8-,10-/m0/s1
別名:Tazobactam imine intermediate
定義日:2020-06-04
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:(2~{S},3~{S})-3-methyl-2-[(~{E})-(3-oxidanyl-3-oxidanylidene-propylidene)amino]-3-sulfinato-4-(1,2,3-triazol-1-yl)butanoic acid
USS
USS
表記:3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-2,3,4,5-tetrahydropyridin-4-yl]-1~{H}-benzimidazol-2-one
組成式:C22 H22 F N3 O2
SMILES:Fc4ccc(C(=O)CCCN1CC=C(CC1)N2C(Nc3c2cccc3)=O)cc4
InChi:InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)
別名:droperidol
定義日:2020-05-29
最終更新日:2021-05-28
公開日:2021-06-02
識別子（ID）:1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
I33
I33
表記:7-chloro-N-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide
組成式:C16 H17 Cl N2 O S
SMILES:Clc1cccc2cc(sc12)C(=O)N[CH]3CN4CCC3CC4
InChi:InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1
定義日:2021-04-09
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:~{N}-[(3~{R})-1-azabicyclo[2.2.2]octan-3-yl]-7-chloranyl-1-benzothiophene-2-carboxamide
GBS
GBS
表記:4-carbamimidamidobenzoic acid
組成式:C8 H9 N3 O2
SMILES:NC(=N)Nc1ccc(cc1)C(=O)O
InChi:InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
別名:Nafamostat, bound form
定義日:1999-07-08
最終更新日:2021-04-09
識別子（ID）:4-carbamimidamidobenzoic acid
TGM
TGM
表記:4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid
組成式:C21 H15 N3 O5
SMILES:c1(nc3ccccn3c1Nc2ccc(c(c2)C(O)=O)C(O)=O)c4c(cccc4)O
InChi:InChI=1S/C21H15N3O5/c25-16-6-2-1-5-14(16)18-19(24-10-4-3-7-17(24)23-18)22-12-8-9-13(20(26)27)15(11-12)21(28)29/h1-11,22,25H,(H,26,27)(H,28,29)
定義日:2020-03-20
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid
5H9
5H9
表記:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-4-methyl-L-leucine
組成式:C22 H36 N3 O7 P
SMILES:c1ccc(COC(=O)NCP(=O)(O)NC(C(NC(C(=O)O)CC(C)(C)C)=O)CC(C)C)cc1
InChi:InChI=1S/C22H36N3O7P/c1-15(2)11-17(19(26)24-18(20(27)28)12-22(3,4)5)25-33(30,31)14-23-21(29)32-13-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3,(H,23,29)(H,24,26)(H,27,28)(H2,25,30,31)/t17-,18-/m0/s1
別名:(6S,9S)-1-(benzyloxy)-6-isobutyl-9-neopentyl-4-oxido-1,4,7-trioxo-2,5,8-triaza-4-phosphadecan-10-oate
定義日:2015-09-25
最終更新日:2021-03-13
公開日:2015-10-28
識別子（ID）:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-4-methyl-L-leucine
SAL
SAL
表記:2-HYDROXYBENZOIC ACID
組成式:C7 H6 O3
SMILES:O=C(O)c1ccccc1O
InChi:InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
別名:SALICYLIC ACID
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:2-hydroxybenzoic acid
G2R
G2R
表記:[(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
組成式:C15 H23 N5 O14 P2
SMILES:O=P(O)(OCC1OCC(O)C1O)OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O)C4O
InChi:InChI=1S/C15H23N5O14P2/c16-15-18-12-8(13(25)19-15)17-4-20(12)14-11(24)10(23)7(33-14)3-32-36(28,29)34-35(26,27)31-2-6-9(22)5(21)1-30-6/h4-7,9-11,14,21-24H,1-3H2,(H,26,27)(H,28,29)(H3,16,18,19,25)/t5-,6+,7+,9-,10-,11+,14+/m0/s1
別名:GUANOSINE DIPHOSPHORIBOSE INTERMEDIATE
定義日:2006-08-30
最終更新日:2021-03-01
識別子（ID）:[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
KPT
KPT
表記:6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium
組成式:C19 H14 N O4
SMILES:O1c3c(OC1)c2c[n+]6c(cc2cc3)c5cc4OCOc4cc5CC6
InChi:InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1
別名:Coptisine
定義日:2012-01-17
最終更新日:2021-03-01
公開日:2013-01-18
識別子（ID）:6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium
MFX
MFX
表記:1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
組成式:C21 H24 F N3 O4
SMILES:Fc2cc1C(=O)C(C(=O)O)=CN(c1c(OC)c2N4CC3CCCNC3C4)C5CC5
InChi:InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1
別名:moxifloxacin
定義日:2009-01-15
最終更新日:2021-03-01
識別子（ID）:1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
EPR
EPR
表記:{5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
組成式:C15 H13 N O3 S2
SMILES:S=C1S/C(C(=O)N1CC(=O)O)=C/C(=C/c2ccccc2)C
InChi:InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8?
別名:Epalrestat
定義日:2013-03-25
最終更新日:2021-03-01
公開日:2013-10-23
識別子（ID）:{(5E)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
NGO
NGO
表記:2-METHYL-4,5-DIHYDRO-(1,2-DIDEOXY-ALPHA-D-GLUCOPYRANOSO)[2,1-D]-1,3-OXAZOLE
組成式:C8 H14 N O5
SMILES:O1C(=[NH+]C2C(O)C(O)C(OC12)CO)C
InChi:InChI=1S/C8H13NO5/c1-3-9-5-7(12)6(11)4(2-10)14-8(5)13-3/h4-8,10-12H,2H2,1H3/p+1/t4-,5-,6-,7-,8+/m1/s1
別名:N-ACETYLGLUCOSAMINE-OXAZOLINIUM ION INTERMEDIATE
定義日:2000-08-25
最終更新日:2021-03-01
識別子（ID）:(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-1-ium
RIV
RIV
表記:5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
組成式:C19 H18 Cl N3 O5 S
SMILES:O=C(NCC3OC(=O)N(c2ccc(N1C(=O)COCC1)cc2)C3)c4sc(Cl)cc4
InChi:InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
別名:Rivaroxaban
定義日:2008-10-24
最終更新日:2021-03-01
識別子（ID）:5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
RTX
RTX
表記:4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-amine
組成式:C20 H25 Cl N2 O
SMILES:Clc2cc1N(c3c(Oc1cc2)cccc3)CCCCN(CC)CC
InChi:InChI=1S/C20H25ClN2O/c1-3-22(4-2)13-7-8-14-23-17-9-5-6-10-19(17)24-20-12-11-16(21)15-18(20)23/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3
別名:10-DEBC
定義日:2013-09-10
最終更新日:2021-03-01
公開日:2014-02-26
識別子（ID）:4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-amine
DC1
DC1
表記:5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE
組成式:C8 H12 O2
SMILES:O=C1CC(=O)CC(C)(C)C1
InChi:InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3
別名:2,2 DIMETHYL,1,6 CYCLOHEXA DIONE
定義日:2004-09-14
最終更新日:2021-02-05
公開日:2021-02-10
識別子（ID）:5,5-dimethylcyclohexane-1,3-dione

 

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件を2024-07-10に公開中

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