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A1EIV
A1EIV
表記:[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(3-sulfanylpyridin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
組成式:C10 H15 N O7 P S
SMILES:O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)[n+]2cccc(S)c2
InChi:InChI=1S/C10H14NO7PS/c12-8-7(5-17-19(14,15)16)18-10(9(8)13)11-3-1-2-6(20)4-11/h1-4,7-10,12-13H,5H2,(H2-,14,15,16,20)/p+1/t7-,8-,9-,10-/m1/s1
定義日:2024-12-31
最終更新日:2025-03-07
公開日:2025-03-12
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(3-sulfanylpyridin-1-ium-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
A1L3S
A1L3S
表記:(3~{S},5~{S})-1-[3,4-bis(fluoranyl)phenyl]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoranyl-pyrrolidin-2-one
組成式:C29 H29 F3 N4 O3
SMILES:CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5C[CH](F)C(=O)N5c6ccc(F)c(F)c6
InChi:InChI=1S/C29H29F3N4O3/c1-15-27(16(2)39-34-15)17-4-11-25-24(12-17)33-28(35(25)18-5-8-20(38-3)9-6-18)26-14-23(32)29(37)36(26)19-7-10-21(30)22(31)13-19/h4,7,10-13,18,20,23,26H,5-6,8-9,14H2,1-3H3/t18-,20-,23-,26-/m0/s1
定義日:2024-08-19
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:(3~{S},5~{S})-1-[3,4-bis(fluoranyl)phenyl]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoranyl-pyrrolidin-2-one
FFQ
FFQ
表記:[(1R)-1-hydroxypropyl]phosphonic acid
組成式:C3 H9 O4 P
SMILES:O=P(O)(O)C(O)CC
InChi:InChI=1S/C3H9O4P/c1-2-3(4)8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m1/s1
別名:Fosfomycin, bound form
定義日:2011-02-18
最終更新日:2024-09-27
識別子（ID）:[(1R)-1-hydroxypropyl]phosphonic acid
NL7
NL7
表記:4-[(5-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid
組成式:C12 H12 N2 O6 S2
SMILES:c1cc(S(=O)(=O)O)ccc1S(Nc2cc(OC)cnc2)(=O)=O
InChi:InChI=1S/C12H12N2O6S2/c1-20-10-6-9(7-13-8-10)14-21(15,16)11-2-4-12(5-3-11)22(17,18)19/h2-8,14H,1H3,(H,17,18,19)
定義日:2019-05-20
最終更新日:2024-09-27
公開日:2020-03-04
識別子（ID）:4-[(5-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid
FOS
FOS
表記:[[N-(BENZYLOXYCARBONYL)AMINO]METHYL]PHOSPHATE
組成式:C9 H12 N O5 P
SMILES:O=P(O)(O)CNC(=O)OCc1ccccc1
InChi:InChI=1S/C9H12NO5P/c11-9(10-7-16(12,13)14)15-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H2,12,13,14)
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:({[(benzyloxy)carbonyl]amino}methyl)phosphonic acid
POL
POL
表記:N-PROPANOL
組成式:C3 H8 O
SMILES:OCCC
InChi:InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
別名:1-PROPONOL
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:propan-1-ol
PS9
PS9
表記:octathiocane
組成式:S8
SMILES:S1SSSSSSS1
InChi:InChI=1S/S8/c1-2-4-6-8-7-5-3-1
定義日:2009-04-17
最終更新日:2024-09-27
識別子（ID）:octathiocane
QQB
QQB
表記:~{N}-[(2~{S})-2-azanyl-3-naphthalen-1-yl-propyl]methanamide
組成式:C14 H16 N2 O2
SMILES:N[CH](CNC(O)=O)Cc1cccc2ccccc12
InChi:InChI=1S/C14H16N2O2/c15-12(9-16-14(17)18)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12,16H,8-9,15H2,(H,17,18)/t12-/m0/s1
定義日:2020-07-23
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:[(2~{S})-2-azanyl-3-naphthalen-1-yl-propyl]carbamic acid
OEL
OEL
表記:(6R)-2,6-anhydro-3,4,5-trideoxy-6-[(2S)-2,3-dihydroxypropanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza-1,2-dien -2-ium-1-yl-L-gulonic acid
組成式:C13 H20 F N4 O7
SMILES:FC1C(N=[N+]=[N@H])C(NC(=O)C(C)C)C(OC1C(=O)O)C(=O)C(O)CO
InChi:InChI=1S/C13H19FN4O7/c1-4(2)12(22)16-8-7(17-18-15)6(14)10(13(23)24)25-11(8)9(21)5(20)3-19/h4-8,10-11,15,19-20H,3H2,1-2H3,(H-,16,22,23,24)/p+1/t5-,6-,7-,8+,10-,11+/m0/s1
定義日:2015-01-12
最終更新日:2024-09-27
公開日:2015-02-11
識別子（ID）:(6R)-2,6-anhydro-3,4,5-trideoxy-6-[(2S)-2,3-dihydroxypropanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza-1,2-dien -2-ium-1-yl-L-gulonic acid
JT7
JT7
表記:N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
組成式:C19 H30 B Cl N2 O5
SMILES:Clc1c(C(NC(C(NC(CC(C)C)B(O)O)=O)CC(C)C)=O)ccc(OC)c1
InChi:InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1
定義日:2017-11-01
最終更新日:2024-09-27
公開日:2019-06-26
識別子（ID）:N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
LJN
LJN
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[4-(acetamidomethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
組成式:C10 H17 N4 O8 P
SMILES:CC(=O)NCc1cn(nn1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:InChI=1S/C10H17N4O8P/c1-5(15)11-2-6-3-14(13-12-6)10-9(17)8(16)7(22-10)4-21-23(18,19)20/h3,7-10,16-17H,2,4H2,1H3,(H,11,15)(H2,18,19,20)/t7-,8-,9-,10-/m1/s1
定義日:2019-08-20
最終更新日:2024-09-27
公開日:2020-03-18
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[4-(acetamidomethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
N80
N80
表記:1-ethenyl-L-proline
組成式:C7 H11 N O2
SMILES:O=C(O)C1N(C=C)CCC1
InChi:InChI=1S/C7H11NO2/c1-2-8-5-3-4-6(8)7(9)10/h2,6H,1,3-5H2,(H,9,10)/t6-/m0/s1
定義日:2014-11-25
最終更新日:2024-09-27
公開日:2015-03-11
識別子（ID）:1-ethenyl-L-proline
NBG
NBG
表記:N-acetyl-beta-D-glucopyranosylamine
組成式:C8 H15 N O6
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)C
InChi:InChI=1S/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1
別名:1-N-ACETYL-BETA-D-GLUCOSAMINE
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:N-acetyl-beta-D-glucopyranosylamine
NGA
NGA
表記:2-acetamido-2-deoxy-beta-D-galactopyranose
組成式:C8 H15 N O6
SMILES:O=C(NC1C(O)C(O)C(OC1O)CO)C
InChi:InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1
別名:N-acetyl-beta-D-galactosamine
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:2-(acetylamino)-2-deoxy-beta-D-galactopyranose
ID1
ID1
表記: Imipenem
組成式:C12 H19 N3 O4 S
SMILES:C[CH](O)[CH](C=O)[CH]1C[CH](SCCN=CN)C(=N1)C(O)=O
InChi:InChI=1S/C12H19N3O4S/c1-7(17)8(5-16)9-4-10(11(15-9)12(18)19)20-3-2-14-6-13/h5-10,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-,10-/m1/s1
定義日:2015-11-14
最終更新日:2024-09-27
公開日:2016-09-21
識別子（ID）:(2~{R},4~{R})-4-[2-[(~{Z})-azanylmethylideneamino]ethylsulfanyl]-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
P9R
P9R
表記:[(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
組成式:C25 H42 N3 O8 S
SMILES:CC(C)C[CH](NC(=O)OC[CH]1C[CH]1CC2CCCCC2)C(=O)N[CH](C[CH]3CC=NC3=O)[CH](O)[S+](O)(O)=O
InChi:InChI=1S/C25H40N3O8S/c1-15(2)10-20(28-25(32)36-14-19-12-18(19)11-16-6-4-3-5-7-16)23(30)27-21(24(31)37(33,34)35)13-17-8-9-26-22(17)29/h9,15-21,24,31H,3-8,10-14H2,1-2H3,(H2-2,27,28,30,32,33,34,35)/q-1/p+2/t17-,18-,19+,20-,21-,24+/m0/s1
定義日:2022-05-26
最終更新日:2024-09-27
公開日:2022-06-22
識別子（ID）:[(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
OVV
OVV
表記:3-methylbenzoic acid
組成式:C8 H8 O2
SMILES:Cc1cccc(c1)C(O)=O
InChi:InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
定義日:2019-07-10
最終更新日:2024-09-27
公開日:2019-11-27
識別子（ID）:3-methylbenzoic 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
0A9
0A9
表記:methyl L-phenylalaninate
組成式:C10 H13 N O2
SMILES:O=C(OC)C(N)Cc1ccccc1
InChi:InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1
定義日:2007-11-09
最終更新日:2024-09-27
識別子（ID）:methyl L-phenylalaninate
CSU
CSU
表記:CYSTEINE-S-SULFONIC ACID
組成式:C3 H7 N O5 S2
SMILES:O=S(=O)(O)SCC(C(=O)O)N
InChi:InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
定義日:2000-08-22
最終更新日:2024-09-27
識別子（ID）:3-(sulfosulfanyl)-L-alanine
8SU
8SU
表記:(~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid
組成式:C20 H30 O4
SMILES:CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CC=CCCCC(O)=O
InChi:InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
別名:PROSTAGLANDIN A2 (PGA2)
定義日:2017-09-12
最終更新日:2024-09-27
公開日:2019-03-27
識別子（ID）:(~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid
DHC
DHC
表記:CAFFEIC ACID
組成式:C9 H8 O4
SMILES:O=C(O)C=Cc1cc(O)c(O)cc1
InChi:InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
別名:3,4-DIHYDROXYCINNAMIC ACID
定義日:2002-01-09
最終更新日:2024-09-27
識別子（ID）:(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
YIJ
YIJ
表記:(1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate
組成式:C31 H39 N O6
SMILES:CC(OC(=O)c1ccccc1)C1=CCC23OCCN(C)CC13CC(O)C13OC4(O)CC(CC=C12)C3(C)CC4
InChi:InChI=1S/C31H39NO6/c1-20(37-26(34)21-7-5-4-6-8-21)23-11-12-30-24-10-9-22-17-29(35)14-13-27(22,2)31(24,38-29)25(33)18-28(23,30)19-32(3)15-16-36-30/h4-8,10-11,20,22,25,33,35H,9,12-19H2,1-3H3/t20-,22-,25-,27+,28+,29-,30+,31+/m1/s1
定義日:2023-06-19
最終更新日:2024-03-01
公開日:2024-03-06
識別子（ID）:(1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate
KO0
KO0
表記:Himbacine
組成式:C22 H35 N O2
SMILES:C[CH]1CCC[CH](C=C[CH]2[CH]3CCCC[CH]3C[CH]4[CH]2[CH](C)OC4=O)N1C
InChi:InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18+,19-,20-,21+/m0/s1
別名:(3S,3aR,4S,4R,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
定義日:2022-05-31
最終更新日:2023-01-20
公開日:2023-01-25
識別子（ID）:(3~{S},3~{a}~{R},4~{S},4~{a}~{R},8~{a}~{R},9~{a}~{S})-4-[(~{E})-2-[(2~{R},6~{S})-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3~{a},4,4~{a},5,6,7,8,8~{a},9,9~{a}-decahydro-3~{H}-benzo[f][2]benzofuran-1-one
WG6
WG6
表記:Sofosbuvir
組成式:C22 H29 F N3 O9 P
SMILES:CC(C)OC(=O)C(C)NP(=O)(Oc1ccccc1)OCC1OC(N2C=CC(=O)NC2=O)C(C)(F)C1O
InChi:InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1
定義日:2022-09-08
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:propan-2-yl (2S)-2-{[(S)-{[(2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name)

238582

件を2025-07-09に公開中

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