Guided Ideographic Spin System Model Optimization

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Compound Name Entry ID Simulation Name Field Strength Data
AMP BMRB bmse000005 Simulation_1 499.84 Download
ATP BMRB bmse000006 Simulation_1 499.84 Download
Adenine BMRB bmse000060 Simulation_1 499.84 Download
Adenosine BMRB bmse000061 Simulation_1 499.84 Download
Agmatine BMRB bmse000063 Simulation_1 499.84 Download
Alpha-ketoglutaric-acid BMRB bmse000064 Simulation_1 400.13 Download
4-Aminobenzoic-acid BMRB bmse000066 Simulation_1 499.84 Download
Anthranilic-acid BMRB bmse000067 Simulation_1 499.84 Download
(+-)-Acetylcarnitine BMRB bmse000142 Simulation_1 400.13 Download
5-Acetylamido-2-chloroaniline BMRB bmse000143 Simulation_1 400.13 Download
ADA BMRB bmse000146 Simulation_1 400.13 Download
4-Aminoantipyrine BMRB bmse000147 Simulation_1 400.13 Download
4-2-Aminoethyl-morpholine BMRB bmse000154 Simulation_1 400.13 Download
Acetylcholine BMRB bmse000168 Simulation_1 400.13 Download
5-Acetylamino-2-nitrobenzoic-acid BMRB bmse000174 Simulation_1 400.13 Download
2-Amino-5-ethyl-1,3,4-thiadiazole BMRB bmse000176 Simulation_1 400.13 Download
Alpha-naphthoic-acid BMRB bmse000178 Simulation_1 400.13 Download
Acetic-acid BMRB bmse000191 Simulation_1 400.13 Download
Acetophenone BMRB bmse000286 Simulation_1 400.13 Download
1-Amino-2-propanol BMRB bmse000305 Simulation_1 499.84 Download
2-Amino-1-phenylethanol BMRB bmse000307 Simulation_1 499.84 Download
2-Aminoethyl-dihydrogen-phosphate BMRB bmse000308 Simulation_1 499.84 Download
2-Aminoethylphosphonic-acid BMRB bmse000309 Simulation_1 499.84 Download
2-Aminophenol BMRB bmse000310 Simulation_1 499.84 Download
6-Aminopenicillanic-acid BMRB bmse000312 Simulation_1 499.84 Download
Arbutin BMRB bmse000365 Simulation_1 499.84 Download
Acrylamide BMRB bmse000392 Simulation_1 499.84 Download
6-Aminohexanoic-acid BMRB bmse000394 Simulation_1 499.84 Download
Ala-Ala BMRB bmse000403 Simulation_1 499.84 Download
5-Aminovaleric acid BMRB bmse000419 Simulation_1 499.84 Download
Adipic-acid BMRB bmse000424 Simulation_1 499.84 Download
Acetylcholine BMRB bmse000434 Simulation_1 499.84 Download
Allantoin BMRB bmse000437 Simulation_1 499.84 Download
4-Aminophenol BMRB bmse000462 Simulation_1 499.84 Download
Acetyl-L-carnitine BMRB bmse000464 Simulation_1 499.84 Download
Acetaldehyde-oxime-mixture BMRB bmse000467 Simulation_1 499.84 Download
4-Acetamidobutyric-acid BMRB bmse000468 Simulation_1 499.84 Download
Acetosyringone BMRB bmse000576 Simulation_1 499.84 Download
Acetovanillone BMRB bmse000584 Simulation_1 499.84 Download
2-Amino-3-methoxybenzoic-acid BMRB bmse000692 Simulation_1 499.84 Download
Acetamide BMRB bmse000825 Simulation_1 499.84 Download
Acetonitrile BMRB bmse000826 Simulation_1 499.84 Download
ATP BMRB bmse000854 Simulation_1 600.13 Download
Acetic acid BMRB bmse000857 Simulation_1 600.13 Download
Adenine BMRB bmse000861 Simulation_1 600.13 Download
AMP BMRB bmse000873 Simulation_1 499.84 Download
4-Aminobenzoic acid BMRB bmse000916 Simulation_1 600.13 Download
Anthranilic acid BMRB bmse000917 Simulation_1 600.13 Download
Agmatine BMRB bmse000936 Simulation_1 600.13 Download
5-Aminovaleric-acid BMRB bmse000957 Simulation_1 499.84 Download
2-Amino-6-chloropurine BMRB bmse000984 Simulation_1 499.84 Download
2-Amino-3-hydroxybutanoic acid BMRB bmse001142 Simulation_1 499.84 Download
2-Amino-3-(3H-imidazol-4-yl)propanoic acid BMRB bmse001144 Simulation_1 499.84 Download
2-Amino-4-ethylsulfanylbutanoic acid BMRB bmse001158 Simulation_1 499.84 Download
AZULENE BMRB bmse001162 Simulation_1 499.84 Download
Acenaphthene BMRB bmse001198 Simulation_1 499.84 Download
2-Amino-4-chlorobenzoic acid Maybridge_Ro3_Fragment_01_E02 Simulation_1 600.01 Download
6-Amino-1,3-dihydroisobenzofuran-1-one Maybridge_Ro3_Fragment_02_C03 Simulation_1 600.01 Download
3-Aminomethylbenzoic acid methyl ester hydrochloride Maybridge_Ro3_Fragment_02_F04 Simulation_1 600.01 Download
6-Amino-1,2,3,4-tetrahydronaphthalen-1-one Maybridge_Ro3_Fragment_02_F05 Simulation_1 600.01 Download
4-(Aminomethyl)pyrimidine hydrochloride Maybridge_Ro3_Fragment_03_B11 Simulation_1 600.01 Download
2-Amino-5-hydroxypyrimidine Maybridge_Ro3_Fragment_03_C03 Simulation_1 600.01 Download
3-Amino-5-(tert-butyl)thiophene-2-carboxamide Maybridge_Ro3_Fragment_03_E10 Simulation_1 600.01 Download
3-Amino-5-ethyl-1H-pyrazole Maybridge_Ro3_Fragment_03_E11 Simulation_1 600.01 Download
4-Amino-3-(trifluoromethoxy)benzonitrile Maybridge_Ro3_Fragment_04_D07 Simulation_1 600.01 Download
4-Amino-2-chloro-5-fluoropyrimidine Maybridge_Ro3_Fragment_04_G07 Simulation_1 600.01 Download
2-Amino-5-fluoropyridine Maybridge_Ro3_Fragment_05_D03 Simulation_1 600.01 Download
2-Amino-6-fluorobenzoic acid Maybridge_Ro3_Fragment_05_F05 Simulation_1 600.01 Download
3-Acetylpyridine Maybridge_Ro3_Fragment_05_G04 Simulation_1 600.01 Download
2-Amino-1-methylbenzimidazole Maybridge_Ro3_Fragment_06_B10 Simulation_1 600.01 Download
2-Amino-5-methylthio-1,3,4-thiadiazole Maybridge_Ro3_Fragment_06_B11 Simulation_1 600.01 Download
2-Aminobenzothiazole Maybridge_Ro3_Fragment_06_D06 Simulation_1 600.01 Download
3'-Aminoacetophenone Maybridge_Ro3_Fragment_06_D07 Simulation_1 600.01 Download
3-Acetyl-2,4-dimethylpyrrole Maybridge_Ro3_Fragment_06_G02 Simulation_1 600.01 Download
4-Amino-2-chlorobenzoic acid Maybridge_Ro3_Fragment_06_G08 Simulation_1 600.01 Download
2-Anilinoethanol Maybridge_Ro3_Fragment_06_H07 Simulation_1 600.01 Download
3-Acetylbenzonitrile Maybridge_Ro3_Fragment_06_H10 Simulation_1 600.01 Download
1-(4-Amino-2-hydroxyphenyl)ethan-1-one Maybridge_Ro3_Fragment_07_B10 Simulation_1 600.01 Download
1-Acetylpiperazine Maybridge_Ro3_Fragment_07_C02 Simulation_1 600.01 Download
2-Acetyl-7-methoxybenzofuran Maybridge_Ro3_Fragment_07_C03 Simulation_1 600.01 Download
6-Amino-benzoxazole Maybridge_Ro3_Fragment_07_D06 Simulation_1 600.01 Download
3-Amino-6-chloropyridine Maybridge_Ro3_Fragment_07_E03 Simulation_1 600.01 Download
2-Amino-4-methylbenzoic acid Maybridge_Ro3_Fragment_08_H04 Simulation_1 600.01 Download
3A,6a-dimethylperhydropentalene-1,4-dione Maybridge_Ro3_Fragment_09_D05 Simulation_1 600.01 Download
4-(2-Amino-1,3-thiazol-4-yl)phenol Maybridge_Ro3_Fragment_10_H07 Simulation_1 600.01 Download
4-Acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylic acid Maybridge_Ro3_Fragment_11_A06 Simulation_1 600.01 Download
1-(2-Amino-4-hydroxy-3-propylphenyl)ethan-1-one Maybridge_Ro3_Fragment_12_C02 Simulation_1 600.01 Download
(3-Aminophenyl)(phenyl)methanone Maybridge_Ro3_Fragment_12_D06 Simulation_1 600.01 Download
4-Amino-3-chlorobenzonitrile Maybridge_Ro3_Fragment_12_E06 Simulation_1 600.01 Download
Aminopyrazine Maybridge_Ro3_Fragment_13_E05 Simulation_1 600.01 Download
3-Acetylthiophene Maybridge_Ro3_Fragment_13_E06 Simulation_1 600.01 Download
Betaine BMRB bmse000069 Simulation_1 499.84 Download
Betaine-aldehyde BMRB bmse000070 Simulation_1 400.13 Download
Beta-alanine BMRB bmse000159 Simulation_1 499.84 Download
Benzonitrile BMRB bmse000284 Simulation_1 400.13 Download
Benzoate BMRB bmse000300 Simulation_1 400.13 Download
1,4-Benzoquinone BMRB bmse000304 Simulation_1 499.84 Download
Butyric-acid BMRB bmse000402 Simulation_1 499.84 Download
Benzyl-alcohol BMRB bmse000407 Simulation_1 499.84 Download
Butanol BMRB bmse000447 Simulation_1 499.84 Download
Biphenyl BMRB bmse000506 Simulation_1 400.13 Download
Benzamide BMRB bmse000668 Simulation_1 499.84 Download
Benzylsuccinic-acid BMRB bmse000695 Simulation_1 499.84 Download
Bis-2-butoxyethyl-phthalate BMRB bmse000734 Simulation_1 499.84 Download
1-2-4-Benzenetriol BMRB bmse000831 Simulation_1 499.84 Download
Betaine BMRB bmse000948 Simulation_1 600.13 Download
Beta-Alanine BMRB bmse000967 Simulation_1 600.13 Download
Butyraldehyde BMRB bmse000972 Simulation_1 499.84 Download
2-[2-[2-[2-(Bis(carboxymethyl)amino)ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid BMRB bmse001200 Simulation_1 499.84 Download
1-Benzothiophen-5-amine Maybridge_Ro3_Fragment_01_C07 Simulation_1 600.01 Download
Benzo[b]furan-3-ylacetic acid Maybridge_Ro3_Fragment_01_H08 Simulation_1 600.01 Download
(2-Butyl-1H-imidazol-4-yl)methanol Maybridge_Ro3_Fragment_02_E07 Simulation_1 600.01 Download
1-Benzothiophen-3-ylmethanol Maybridge_Ro3_Fragment_02_E10 Simulation_1 600.01 Download
Benzo[d]isoxazol-3-ol Maybridge_Ro3_Fragment_02_G05 Simulation_1 600.01 Download
Benzo[b]thien-7-ylmethanol Maybridge_Ro3_Fragment_03_B03 Simulation_1 600.01 Download
Benzyloxyacetic acid Maybridge_Ro3_Fragment_04_B08 Simulation_1 600.01 Download
[1-Benzyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methanol Maybridge_Ro3_Fragment_05_A08 Simulation_1 600.01 Download
2-(Benzylthio)propanoic acid Maybridge_Ro3_Fragment_05_E02 Simulation_1 600.01 Download
2,1,3-Benzoxadiazole Maybridge_Ro3_Fragment_05_G10 Simulation_1 600.01 Download
(2-Butyl-5-chloro-1H-imidazol-4-yl)methanol Maybridge_Ro3_Fragment_05_H06 Simulation_1 600.01 Download
Butadiene sulfone Maybridge_Ro3_Fragment_06_B03 Simulation_1 600.01 Download
4-Benzoylpyridine Maybridge_Ro3_Fragment_06_B07 Simulation_1 600.01 Download
Benzenesulfonamide Maybridge_Ro3_Fragment_06_C06 Simulation_1 600.01 Download
1,3-Benzodioxole-5-carbonitrile Maybridge_Ro3_Fragment_06_H08 Simulation_1 600.01 Download
2-Benzo[b]thiophen-3-ylacetic acid Maybridge_Ro3_Fragment_07_F04 Simulation_1 600.01 Download
Butyl 4-hydroxybenzoate Maybridge_Ro3_Fragment_07_G04 Simulation_1 600.01 Download
Benzene-1-carbothioamide Maybridge_Ro3_Fragment_08_B05 Simulation_1 600.01 Download
(S)-4-BENZYL-2-OXAZOLIDINONE Maybridge_Ro3_Fragment_08_D04 Simulation_1 600.01 Download
[3,5-Bis(methylsulfanyl)-4-isothiazolyl]methanol Maybridge_Ro3_Fragment_09_E10 Simulation_1 600.01 Download
4-(Benzyloxy)benzoic acid Maybridge_Ro3_Fragment_09_H07 Simulation_1 600.01 Download
Benzo[b]thiophen-2-yl(morpholino)methanone Maybridge_Ro3_Fragment_10_E10 Simulation_1 600.01 Download
3-(1,3-Benzothiazol-2-ylthio)pentane-2,4-dione Maybridge_Ro3_Fragment_11_A03 Simulation_1 600.01 Download
2-(1,3-Benzoxazol-2-ylsulfanyl)acetonitrile Maybridge_Ro3_Fragment_12_B03 Simulation_1 600.01 Download
1,3-Benzothiazol-2-ylmethanol Maybridge_Ro3_Fragment_12_F05 Simulation_1 600.01 Download
1-Benzyl-2-(methylthio)-4,5-dihydro-1H-imidazole hydroiodide Maybridge_Ro3_Fragment_12_H10 Simulation_1 600.01 Download
1-Benzofuran-5-amine Maybridge_Ro3_Fragment_13_G02 Simulation_1 600.01 Download
Cadaverine BMRB bmse000072 Simulation_1 499.84 Download
Citrate BMRB bmse000076 Simulation_1 499.84 Download
Coumarin BMRB bmse000077 Simulation_1 400.13 Download
Creatine BMRB bmse000078 Simulation_1 499.84 Download
Creatine-phosphate BMRB bmse000079 Simulation_1 400.13 Download
Creatinine BMRB bmse000155 Simulation_1 499.84 Download
Cytosine BMRB bmse000180 Simulation_1 400.13 Download
Cytidine BMRB bmse000190 Simulation_1 499.84 Download
Citraconic-acid BMRB bmse000199 Simulation_1 400.13 Download
Caffeine BMRB bmse000206 Simulation_1 400.13 Download
Choline BMRB bmse000285 Simulation_1 499.84 Download
Cytidine-5-monophosphate BMRB bmse000311 Simulation_1 499.84 Download
Chlorohydroquinone BMRB bmse000358 Simulation_1 499.84 Download
2-Chloroethanol BMRB bmse000360 Simulation_1 400.13 Download
Chloroacetic-acid BMRB bmse000367 Simulation_1 499.84 Download
Cis-3-chloroacrylic-acid BMRB bmse000368 Simulation_1 400.13 Download
Cis-3-hexen-1-ol BMRB bmse000369 Simulation_1 499.84 Download
Cysteamine BMRB bmse000388 Simulation_1 499.84 Download
4-Chlorophenylacetate BMRB bmse000395 Simulation_1 499.84 Download
Cyclohexanone BMRB bmse000405 Simulation_1 499.84 Download
4-Chlorocatechol BMRB bmse000420 Simulation_1 499.84 Download
4-Chlorobenzoic-acid BMRB bmse000438 Simulation_1 499.84 Download
4-Chlorophenol BMRB bmse000461 Simulation_1 499.84 Download
Cuminaldehyde BMRB bmse000508 Simulation_1 400.13 Download
1-4-Cyclohexanedione BMRB bmse000513 Simulation_1 499.84 Download
4-Chloroacetophenone BMRB bmse000518 Simulation_1 499.84 Download
Cyclohexane BMRB bmse000545 Simulation_1 499.84 Download
Coniferaldehyde BMRB bmse000601 Simulation_1 499.84 Download
Coniferyl-alcohol BMRB bmse000602 Simulation_1 499.84 Download
4-Chlorophenoxyacetic acid BMRB bmse000635 Simulation_1 499.84 Download
Cis-1-2-dihydronaphthalene-1-2-diol BMRB bmse000655 Simulation_1 499.84 Download
Carbazole BMRB bmse000666 Simulation_1 499.84 Download
Cis-aconitic-acid BMRB bmse000705 Simulation_1 499.84 Download
Cis-1-3-dichloropropene BMRB bmse000718 Simulation_1 499.84 Download
Cacodylic-acid BMRB bmse000786 Simulation_1 499.84 Download
3-Carboxypropyl-trimethyl-ammonium BMRB bmse000794 Simulation_1 499.84 Download
Creatine BMRB bmse000950 Simulation_1 600.13 Download
Choline BMRB bmse000953 Simulation_1 600.13 Download
Cytidine BMRB bmse000969 Simulation_1 600.13 Download
4-Chlorobenzaldehyde BMRB bmse001029 Simulation_1 400.13 Download
5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL BMRB bmse001192 Simulation_1 499.84 Download
3-Chloro-4-fluorobenzamide Maybridge_Ro3_Fragment_01_D02 Simulation_1 600.01 Download
2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid Maybridge_Ro3_Fragment_02_E05 Simulation_1 600.01 Download
6-Chloroimidazo[2,1-b][1,3]thiazole Maybridge_Ro3_Fragment_02_G08 Simulation_1 600.01 Download
3-(4-Chlorophenyl)-1H-pyrazol-5-amine Maybridge_Ro3_Fragment_02_H02 Simulation_1 600.01 Download
6-Chlorobenzo[d]isoxazol-3-ol Maybridge_Ro3_Fragment_02_H05 Simulation_1 600.01 Download
(2-Chloro-4-pyridinyl)methanol Maybridge_Ro3_Fragment_03_C06 Simulation_1 600.01 Download
4-Chlorothieno[2,3-d]pyrimidine Maybridge_Ro3_Fragment_03_F10 Simulation_1 600.01 Download
3-(4-Chlorophenyl)propan-1-ol Maybridge_Ro3_Fragment_03_G10 Simulation_1 600.01 Download
3-Chloro-4-(pyridin-3-yl)-1,2,5-thiadiazole Maybridge_Ro3_Fragment_03_G11 Simulation_1 600.01 Download
2-Cyano-5-fluoropyridine Maybridge_Ro3_Fragment_03_H10 Simulation_1 600.01 Download
4-Chlorofuro[3,2-c]pyridine Maybridge_Ro3_Fragment_04_B02 Simulation_1 600.01 Download
6-Chloro-4-pyrimidinol Maybridge_Ro3_Fragment_04_C02 Simulation_1 600.01 Download
[3-Chloro-5-(trifluoromethyl)-2-pyridyl]methylamine hydrochloride Maybridge_Ro3_Fragment_04_C04 Simulation_1 600.01 Download
2-Chloro-6-methylisonicotinic acid Maybridge_Ro3_Fragment_04_D03 Simulation_1 600.01 Download
3-Chloro-5-(trifluoromethyl)pyridine-2-carbothioamide Maybridge_Ro3_Fragment_04_D06 Simulation_1 600.01 Download
2-Chloro-4-(2-furyl)pyrimidine Maybridge_Ro3_Fragment_04_E02 Simulation_1 600.01 Download
3-Chlorothieno[2,3-b]thiophene-2-carboxylic acid Maybridge_Ro3_Fragment_04_F02 Simulation_1 600.01 Download
3-Chloro-6-methylpyridazine Maybridge_Ro3_Fragment_04_F06 Simulation_1 600.01 Download
5-Chloropyridazin-3(2H)-one Maybridge_Ro3_Fragment_04_H02 Simulation_1 600.01 Download
3-Chloro-4-methoxyaniline Maybridge_Ro3_Fragment_05_A02 Simulation_1 600.01 Download
1-(3-Chloro-2-hydroxyphenyl)ethan-1-one Maybridge_Ro3_Fragment_05_B11 Simulation_1 600.01 Download
5-Chloropyridin-3-ol Maybridge_Ro3_Fragment_05_C10 Simulation_1 600.01 Download
Cis-1,2,3,6-Tetrahydrophthalimide Maybridge_Ro3_Fragment_05_D04 Simulation_1 600.01 Download
2-(4-Chloro-2-fluorophenyl)acetonitrile Maybridge_Ro3_Fragment_05_D07 Simulation_1 600.01 Download
3-Chloro-5-(trifluoromethyl)benzene-1,2-diamine Maybridge_Ro3_Fragment_05_E09 Simulation_1 600.01 Download
2-Cyanophenol Maybridge_Ro3_Fragment_05_F04 Simulation_1 600.01 Download
2-Chloronicotinic acid Maybridge_Ro3_Fragment_05_F10 Simulation_1 600.01 Download
2-Chloro-4-(trifluoromethyl)aniline Maybridge_Ro3_Fragment_05_G05 Simulation_1 600.01 Download
3-Cyanopyridine Maybridge_Ro3_Fragment_06_C03 Simulation_1 600.01 Download
2-Chlorophenethyl alcohol Maybridge_Ro3_Fragment_06_D08 Simulation_1 600.01 Download
5-Chlorothiophene-2-sulfonamide Maybridge_Ro3_Fragment_07_A03 Simulation_1 600.01 Download
3-Chlorophenoxyacetic acid Maybridge_Ro3_Fragment_07_B04 Simulation_1 600.01 Download
Chroman-6-carboxylic acid Maybridge_Ro3_Fragment_07_F10 Simulation_1 600.01 Download
(S)-1-(4-Chlorophenyl)ethylamine Maybridge_Ro3_Fragment_07_G03 Simulation_1 600.01 Download
2-(4-Chlorophenoxy)-2-methylpropanoic acid Maybridge_Ro3_Fragment_07_G09 Simulation_1 600.01 Download
3-Cyanochromone Maybridge_Ro3_Fragment_07_H03 Simulation_1 600.01 Download
(3-Chlorophenyl)methanol Maybridge_Ro3_Fragment_07_H11 Simulation_1 600.01 Download
3-Chloro-4-fluorophenol Maybridge_Ro3_Fragment_08_A04 Simulation_1 600.01 Download
(2-Chloro-3,4-dimethoxyphenyl)methanol Maybridge_Ro3_Fragment_08_C05 Simulation_1 600.01 Download
2-Chloro-1,4-dimethoxybenzene Maybridge_Ro3_Fragment_08_C08 Simulation_1 600.01 Download
6-Chlorooxindole Maybridge_Ro3_Fragment_08_F07 Simulation_1 600.01 Download
2-(2-Chloro-6-fluorobenzylthio)-4,5-dihydro-1H-imidazole hydrobromide Maybridge_Ro3_Fragment_08_F11 Simulation_1 600.01 Download
3-Chloro-5-(trifluoromethyl)pyridin-2-amine Maybridge_Ro3_Fragment_08_H09 Simulation_1 600.01 Download
Cyclopentan-1-one oxime Maybridge_Ro3_Fragment_08_H10 Simulation_1 600.01 Download
5-(4-Chlorophenyl)-2-furoic acid Maybridge_Ro3_Fragment_09_A05 Simulation_1 600.01 Download
4-Chloro-1H-indazol-3-amine Maybridge_Ro3_Fragment_09_A06 Simulation_1 600.01 Download
1-(4-Chlorophenyl)-2-[(1-methyl-1H-imidazol-2-yl)thio]ethan-1-one Maybridge_Ro3_Fragment_09_C04 Simulation_1 600.01 Download
3-Chloro-4-(isopropylsulfonyl)thiophene Maybridge_Ro3_Fragment_09_D07 Simulation_1 600.01 Download
3-(5-Chloro-2-thienyl)-1-methyl-4,5-dihydro-1H-pyrazole Maybridge_Ro3_Fragment_09_D08 Simulation_1 600.01 Download
6-(4-Chlorophenyl)-2,3,4,5-tetrahydropyridazin-3-one Maybridge_Ro3_Fragment_09_F03 Simulation_1 600.01 Download
6-Chloro-2,3-dimethylquinoxaline Maybridge_Ro3_Fragment_09_G08 Simulation_1 600.01 Download
2-(4-Chlorobenzyl)-6-methyl-2,3-dihydropyridazin-3-one Maybridge_Ro3_Fragment_09_H03 Simulation_1 600.01 Download
6-Chloro-5-methyl-1H-1,2,3-benzotriazole Maybridge_Ro3_Fragment_09_H08 Simulation_1 600.01 Download
3-Chloroaniline hydrochloride Maybridge_Ro3_Fragment_10_A10 Simulation_1 600.01 Download
2-[(2-Chlorobenzyl)thio]-4,5-dihydro-1H-imidazol-3-ium hydrochloride Maybridge_Ro3_Fragment_10_B03 Simulation_1 600.01 Download
1-Chloro-3-(methylsulfinyl)-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one Maybridge_Ro3_Fragment_10_D03 Simulation_1 600.01 Download
4-Chloro-3-(isopropylsulfonyl)-2-(methylthio)thiophene Maybridge_Ro3_Fragment_10_D11 Simulation_1 600.01 Download
2-Chloro-4-(trifluoromethyl)benzene-1-sulfonamide Maybridge_Ro3_Fragment_10_E03 Simulation_1 600.01 Download
2-(3-Chloro-2-fluorophenyl)-2,3-dihydroisothiazol-3-one Maybridge_Ro3_Fragment_10_E05 Simulation_1 600.01 Download
2-(4-Chloro-2-methylphenoxy)pyridin-3-amine Maybridge_Ro3_Fragment_10_F10 Simulation_1 600.01 Download
3-(4-Chloroanilino)propanoic acid Maybridge_Ro3_Fragment_10_H06 Simulation_1 600.01 Download
2-Chloro-6-(1H-imidazol-1-yl)benzonitrile Maybridge_Ro3_Fragment_11_B04 Simulation_1 600.01 Download
2-(2-Chlorophenoxy)ethylamine Maybridge_Ro3_Fragment_11_C08 Simulation_1 600.01 Download
4-Chloro-2-(trifluoromethoxy)aniline Maybridge_Ro3_Fragment_11_C09 Simulation_1 600.01 Download
6-Chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid Maybridge_Ro3_Fragment_11_D11 Simulation_1 600.01 Download
3-(4-Chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole hydrobromide Maybridge_Ro3_Fragment_11_F03 Simulation_1 600.01 Download
4-Chlorobenzonitrile Maybridge_Ro3_Fragment_11_G11 Simulation_1 600.01 Download
5-Chloro-2-hydroxy-4,6-dimethylnicotinonitrile Maybridge_Ro3_Fragment_12_B05 Simulation_1 600.01 Download
2-(3-Chloro-4-fluorophenyl)-2,3-dihydroisothiazol-3-one Maybridge_Ro3_Fragment_12_C03 Simulation_1 600.01 Download
5-[(2-Chloro-6-fluorobenzyl)thio]-1,3,4-thiadiazol-2-amine Maybridge_Ro3_Fragment_12_C07 Simulation_1 600.01 Download
4-Cyano-5-methylsulfanylthiophene-2-carboxylic acid Maybridge_Ro3_Fragment_12_E02 Simulation_1 600.01 Download
3-[(4-Chlorophenyl)sulfonyl]propanenitrile Maybridge_Ro3_Fragment_12_G09 Simulation_1 600.01 Download
2-(4-Chlorobenzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride Maybridge_Ro3_Fragment_12_G10 Simulation_1 600.01 Download
6-Chloro-1-benzothiopyran-4-one 1,1-dioxide Maybridge_Ro3_Fragment_12_H05 Simulation_1 600.01 Download
2-(2-Chlorobenzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride Maybridge_Ro3_Fragment_12_H11 Simulation_1 600.01 Download
2-[(4-Chlorophenyl)thio]acetic acid Maybridge_Ro3_Fragment_13_G06 Simulation_1 600.01 Download
1-3-Diaminopropane BMRB bmse000001 Simulation_1 499.84 Download
Simulation_2 600.13 Download
2-3-Diphospho-D-glyceric-acid BMRB bmse000002 Simulation_1 499.84 Download
2-Deoxyguanosine BMRB bmse000003 Simulation_1 400.13 Download
D-3-phosphoglyceric-acid BMRB bmse000007 Simulation_1 400.13 Download
D-ornithine BMRB bmse000019 Simulation_1 499.84 Download
D-threo-isocitric-acid BMRB bmse000025 Simulation_1 400.13 Download
D-carnitine BMRB bmse000074 Simulation_1 499.84 Download
Dehydro-proline BMRB bmse000080 Simulation_1 400.13 Download
Dihydroxyacetone BMRB bmse000144 Simulation_1 400.13 Download
DL-alpha-glycerol-phosphate BMRB bmse000193 Simulation_1 400.13 Download
D-Citrulline BMRB bmse000209 Simulation_1 400.13 Download
Simulation_2 899.75 Download
DL-serine BMRB bmse000222 Simulation_1 400.13 Download
D-L-glyceraldehyde BMRB bmse000225 Simulation_1 400.13 Download
D-glucono-1-5-lactone BMRB bmse000230 Simulation_1 400.13 Download
D-alanine BMRB bmse000236 Simulation_1 400.13 Download
D-saccharate BMRB bmse000239 Simulation_1 400.13 Download
1-3-Dimethylurea BMRB bmse000248 Simulation_1 400.13 Download
D-Aspartate BMRB bmse000273 Simulation_1 400.13 Download
DL-Alanine BMRB bmse000282 Simulation_1 499.84 Download
2-Deoxyuridine BMRB bmse000320 Simulation_1 499.84 Download
3-4-Dihydroxy-L-phenylalanine BMRB bmse000322 Simulation_1 499.84 Download
2-Deoxycytidine BMRB bmse000323 Simulation_1 499.84 Download
2-5-Dihydroxybenzoic-acid BMRB bmse000326 Simulation_1 499.84 Download
3-5-Diiodo-L-tyrosine BMRB bmse000327 Simulation_1 499.84 Download
3-4-Dihydroxybenzoic-acid BMRB bmse000328 Simulation_1 499.84 Download
3-4-Dihydroxyphenylacetic-acid BMRB bmse000329 Simulation_1 499.84 Download
3-5-Dichlorocatechol BMRB bmse000336 Simulation_1 499.84 Download
DL-3-aminoisobutyric acid BMRB bmse000348 Simulation_1 499.84 Download
DL-threo-beta-Methylaspartate BMRB bmse000352 Simulation_1 499.84 Download
D-3-Phenyllactic acid BMRB bmse000359 Simulation_1 499.84 Download
Diethanolamine BMRB bmse000371 Simulation_1 499.84 Download
DL-2-Aminobutyric-acid BMRB bmse000390 Simulation_1 499.84 Download
Dl-Indole-3-lactic-acid BMRB bmse000409 Simulation_1 499.84 Download
Dihydrocoumarin BMRB bmse000412 Simulation_1 499.84 Download
Dihydrouracil BMRB bmse000425 Simulation_1 499.84 Download
DL-2-Aminoadipic acid BMRB bmse000429 Simulation_1 499.84 Download
DL-homocysteine BMRB bmse000430 Simulation_1 499.84 Download
D-Glucosaminic-acid BMRB bmse000440 Simulation_1 499.84 Download
D-Panthenol BMRB bmse000445 Simulation_1 499.84 Download
D-Methionine BMRB bmse000450 Simulation_1 499.84 Download
DL-beta-leucine BMRB bmse000466 Simulation_1 499.84 Download
4-4-Dichlorobenzophenone BMRB bmse000517 Simulation_1 499.84 Download
Dibenzofuran BMRB bmse000548 Simulation_1 400.13 Download
1-2-Dichloroethane BMRB bmse000568 Simulation_1 400.13 Download
4-4-DDT BMRB bmse000634 Simulation_1 499.84 Download
2-5-Dichlorohydroquinone BMRB bmse000661 Simulation_1 499.84 Download
2-4-Dichlorobenzoic-acid BMRB bmse000672 Simulation_1 499.84 Download
2-5-Dichlorophenol BMRB bmse000673 Simulation_1 499.84 Download
2-6-Dichlorophenol BMRB bmse000674 Simulation_1 499.84 Download
3-4-Dihydroxyhydrocinnamate BMRB bmse000680 Simulation_1 499.84 Download
1-4-Dihydroxy-2-naphthoic-acid BMRB bmse000688 Simulation_1 499.84 Download
2-4-Dichlorophenol BMRB bmse000691 Simulation_1 499.84 Download
2-2-Dimethylsuccinic-acid BMRB bmse000730 Simulation_1 499.84 Download
3-Deazauridine BMRB bmse000731 Simulation_1 499.84 Download
D-pinitol BMRB bmse000740 Simulation_1 499.84 Download
DSS BMRB bmse000795 Simulation_1 499.84 Download
DGMP BMRB bmse000824 Simulation_1 499.84 Download
DL-3-aminoisobutyric-acid BMRB bmse000828 Simulation_1 499.84 Download
4-4-DDD BMRB bmse000845 Simulation_1 499.84 Download
1,3-Diaminopropane BMRB bmse000872 Simulation_1 600.13 Download
2'-Deoxyguanosine 5'-monophosphate BMRB bmse000879 Simulation_1 600.13 Download
5-6-Dimethylbenzimidazole BMRB bmse000881 Simulation_1 600.13 Download
D-Ornithine BMRB bmse000897 Simulation_1 600.13 Download
Dopamine BMRB bmse000909 Simulation_1 499.84 Download
Dopamine BMRB bmse000933 Simulation_1 499.84 Download
2-Deoxyinosine BMRB bmse000942 Simulation_1 499.84 Download
D-Carnitine BMRB bmse000949 Simulation_1 600.13 Download
5,7-Dihydroxy-2-(4-hydroxyphenyl)chromen-4-one BMRB bmse001124 Simulation_1 499.84 Download
2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol BMRB bmse001147 Simulation_1 499.84 Download
5,7-Dihydroxy-3-(4-methoxyphenyl)chromen-4-one BMRB bmse001173 Simulation_1 499.84 Download
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one BMRB bmse001176 Simulation_1 499.84 Download
3,5-Dimethylpyrazin-2-amine Maybridge_Ro3_Fragment_01_A03 Simulation_1 600.01 Download
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethan-1-one Maybridge_Ro3_Fragment_01_B04 Simulation_1 600.01 Download
(2,5-Dimethyl-1,3-oxazol-4-yl)methanol Maybridge_Ro3_Fragment_01_D07 Simulation_1 600.01 Download
1,3-Dimethoxy-2-(methylthio)benzene Maybridge_Ro3_Fragment_01_E11 Simulation_1 600.01 Download
3,4-Dihydro-2H-pyrido[3,2-b][1,4]oxazine Maybridge_Ro3_Fragment_01_F10 Simulation_1 600.01 Download
4-(3,4-Difluorophenyl)-1,3-thiazol-2-amine Maybridge_Ro3_Fragment_01_G02 Simulation_1 600.01 Download
1,3-Dimethylimidazolidin-2-one Maybridge_Ro3_Fragment_02_A07 Simulation_1 600.01 Download
(2,6-Dichloro-4-pyridyl)methanol Maybridge_Ro3_Fragment_02_C02 Simulation_1 600.01 Download
2,2-Dimethyl-N-(4-pyridinyl)propanamide Maybridge_Ro3_Fragment_02_E03 Simulation_1 600.01 Download
4,5-Dihydro-1,3-benzodioxine-6-amine Maybridge_Ro3_Fragment_02_H07 Simulation_1 600.01 Download
{2-[3-(Dimethylamino)propoxy]phenyl}methanol Maybridge_Ro3_Fragment_03_A07 Simulation_1 600.01 Download
3,3-Dimethylpiperidine hydrochloride Maybridge_Ro3_Fragment_03_F11 Simulation_1 600.01 Download
(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)methylamine Maybridge_Ro3_Fragment_03_H02 Simulation_1 600.01 Download
DL-Pantolactone Maybridge_Ro3_Fragment_04_C08 Simulation_1 600.01 Download
4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzonitrile Maybridge_Ro3_Fragment_04_C10 Simulation_1 600.01 Download
2-(2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid Maybridge_Ro3_Fragment_04_E04 Simulation_1 600.01 Download
1,2-Dihydrophthalazin-1-one Maybridge_Ro3_Fragment_04_E11 Simulation_1 600.01 Download
2,6-Dichloropyridin-3-amine Maybridge_Ro3_Fragment_04_F03 Simulation_1 600.01 Download
1,3-Dimethyl-1H-pyrazolo[3,4-b]pyridine Maybridge_Ro3_Fragment_04_G10 Simulation_1 600.01 Download
2-(3,5-Dichlorophenoxy)acetonitrile Maybridge_Ro3_Fragment_05_A03 Simulation_1 600.01 Download
3,4-Dihydro-2(1H)-quinolinone Maybridge_Ro3_Fragment_05_A04 Simulation_1 600.01 Download
1-(2,5-Dichloro-3-thienyl)ethan-1-one Maybridge_Ro3_Fragment_05_A09 Simulation_1 600.01 Download
4,5-Dichloro-2-methyl-3(2H)-pyridazinone Maybridge_Ro3_Fragment_05_B04 Simulation_1 600.01 Download
2,4-Dimethyl-1,3-thiazole-5-carboxylic acid Maybridge_Ro3_Fragment_05_B08 Simulation_1 600.01 Download
2-[(2,4-Difluorophenyl)thio]acetonitrile Maybridge_Ro3_Fragment_05_E11 Simulation_1 600.01 Download
4-[3-(Dimethylamino)propoxy]benzonitrile Maybridge_Ro3_Fragment_06_A08 Simulation_1 600.01 Download
2,5-Dimethylbenzothiazole Maybridge_Ro3_Fragment_06_E06 Simulation_1 600.01 Download
2,6-Dichloro-5-fluoro-3-pyridinecarbonitrile Maybridge_Ro3_Fragment_06_G11 Simulation_1 600.01 Download
4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzylamine Maybridge_Ro3_Fragment_07_A08 Simulation_1 600.01 Download
3-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-methylpyridine Maybridge_Ro3_Fragment_07_B05 Simulation_1 600.01 Download
2,2-Dimethyl-1-(2-thienyl)propan-1-one Maybridge_Ro3_Fragment_07_B06 Simulation_1 600.01 Download
DL-sec-Phenethylalcohol Maybridge_Ro3_Fragment_07_G02 Simulation_1 600.01 Download
4-[2-(Dimethylamino)ethoxy]benzylamine Maybridge_Ro3_Fragment_07_G08 Simulation_1 600.01 Download
2,3-Dihydrobenzo[b]furan-5-ylmethylamine hydrochloride Maybridge_Ro3_Fragment_07_H09 Simulation_1 600.01 Download
2,3-Dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile Maybridge_Ro3_Fragment_08_B02 Simulation_1 600.01 Download
2,4-Difluorobenzenesulfonamide Maybridge_Ro3_Fragment_08_B06 Simulation_1 600.01 Download
2-{[3-(Dimethylamino)propyl]amino}-6-fluorobenzonitrile Maybridge_Ro3_Fragment_08_D10 Simulation_1 600.01 Download
2,6-Dichloronicotinic acid Maybridge_Ro3_Fragment_08_E07 Simulation_1 600.01 Download
3,5-Dichloroaniline Maybridge_Ro3_Fragment_08_F03 Simulation_1 600.01 Download
(3,5-Dichlorophenyl)methanol Maybridge_Ro3_Fragment_08_G02 Simulation_1 600.01 Download
3,4-Dimethylbenzamide Maybridge_Ro3_Fragment_08_G04 Simulation_1 600.01 Download
6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride Maybridge_Ro3_Fragment_08_G07 Simulation_1 600.01 Download
{3-[3-(Dimethylamino)propoxy]phenyl}methanol Maybridge_Ro3_Fragment_08_G08 Simulation_1 600.01 Download
1,5-Dimethyl-1H-pyrrole-2-carbonitrile Maybridge_Ro3_Fragment_08_H11 Simulation_1 600.01 Download
2-[(3,4-Dichlorophenyl)sulfonyl]acetonitrile Maybridge_Ro3_Fragment_09_C07 Simulation_1 600.01 Download
2,4-Di(3-pyridyl)-1,3-thiazole Maybridge_Ro3_Fragment_09_C09 Simulation_1 600.01 Download
1,3-Dihydrobenzo[c]isothiazol-3-one Maybridge_Ro3_Fragment_09_D03 Simulation_1 600.01 Download
5,5-Dimethyl-1,3-thiazolane-4-carboxylic acid Maybridge_Ro3_Fragment_09_F08 Simulation_1 600.01 Download
4-(Dimethylamino)-3,5-difluorobenzamide Maybridge_Ro3_Fragment_09_H05 Simulation_1 600.01 Download
3,4-Dihydro-2H-benzo[4,5]imidazo[2,1-b][1,3]thiazin-3-ol Maybridge_Ro3_Fragment_09_H10 Simulation_1 600.01 Download
1-(3,4-Difluorophenyl)ethan-1-one Maybridge_Ro3_Fragment_10_A08 Simulation_1 600.01 Download
2,3-Dimethylbenzamide Maybridge_Ro3_Fragment_10_A09 Simulation_1 600.01 Download
6,8-Difluoro-2-methylquinolin-4-ol Maybridge_Ro3_Fragment_10_B06 Simulation_1 600.01 Download
2,7-Dimethyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine Maybridge_Ro3_Fragment_10_C11 Simulation_1 600.01 Download
1,4-Dihydrothieno[3,2-d]pyrimidin-4-one Maybridge_Ro3_Fragment_10_D04 Simulation_1 600.01 Download
3,5-Difluoroaniline Maybridge_Ro3_Fragment_10_F08 Simulation_1 600.01 Download
3-(Dimethylamino)-5-(trifluoromethyl)pyridine-2-carbothioamide Maybridge_Ro3_Fragment_10_G05 Simulation_1 600.01 Download
3,5-Dichloro-1,2-dihydropyridin-2-one Maybridge_Ro3_Fragment_11_G05 Simulation_1 600.01 Download
3,4-Dihydro-2H-1,5-benzodioxepin-6-ylmethylamine hydrochloride Maybridge_Ro3_Fragment_11_G08 Simulation_1 600.01 Download
3,4-Dichlorobenzamide Maybridge_Ro3_Fragment_11_G09 Simulation_1 600.01 Download
4-(5,6-Dichloro-1H-benzimidazol-1-yl)butan-1-ol Maybridge_Ro3_Fragment_11_H02 Simulation_1 600.01 Download
2,6-Dimethyl-2,3,4,5-tetrahydropyridazin-3-one Maybridge_Ro3_Fragment_11_H10 Simulation_1 600.01 Download
4-[(Dimethylamino)methyl]-2,6-dimethylphenol hydrochloride Maybridge_Ro3_Fragment_12_B02 Simulation_1 600.01 Download
3-[(1,1-Diethylprop-2-ynyl)amino]thiophene-2-carboxylic acid Maybridge_Ro3_Fragment_12_B04 Simulation_1 600.01 Download
3,4-Dichlorobenzenesulfonamide Maybridge_Ro3_Fragment_12_D05 Simulation_1 600.01 Download
2,5-Dichlorothiophene-3-sulfonamide Maybridge_Ro3_Fragment_12_E05 Simulation_1 600.01 Download
3-(3,5-Dichloro-4-oxo-1,4-dihydropyridin-1-yl)propanenitrile Maybridge_Ro3_Fragment_12_F03 Simulation_1 600.01 Download
6,7-Dihydro-4(5H)-benzofuranone Maybridge_Ro3_Fragment_13_C06 Simulation_1 600.01 Download
3,4-Dihydro-2H-1,4-benzoxazine Maybridge_Ro3_Fragment_13_H02 Simulation_1 600.01 Download
3,5-Dichloropyridazine Maybridge_Ro3_Fragment_13_H03 Simulation_1 600.01 Download
Ethacrynic-acid BMRB bmse000134 Simulation_1 400.13 Download
Ethanolamine BMRB bmse000276 Simulation_1 499.84 Download
Ethanol BMRB bmse000297 Simulation_1 400.13 Download
Epinephrine BMRB bmse000316 Simulation_1 499.84 Download
Ethanesulfonic-acid BMRB bmse000400 Simulation_1 499.84 Download
Ethylmalonic acid BMRB bmse000578 Simulation_1 499.84 Download
4-Ethylphenol BMRB bmse000681 Simulation_1 499.84 Download
Epichlorohydrin BMRB bmse000722 Simulation_1 499.84 Download
6-Ethylmercaptopurine BMRB bmse000732 Simulation_1 499.84 Download
Ethyl-acetoacetate BMRB bmse000944 Simulation_1 499.84 Download
Ethyl-4-aminobutyrate BMRB bmse000973 Simulation_1 499.84 Download
Esculetin BMRB bmse000986 Simulation_1 499.84 Download
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol BMRB bmse001136 Simulation_1 499.84 Download
Ellagic acid BMRB bmse001190 Simulation_1 499.84 Download
2-Ethyl-4-methyl-1H-imidazole Maybridge_Ro3_Fragment_01_A02 Simulation_1 600.01 Download
Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate Maybridge_Ro3_Fragment_02_G04 Simulation_1 600.01 Download
1-(3-Ethylphenyl)ethan-1-one Maybridge_Ro3_Fragment_02_G09 Simulation_1 600.01 Download
Ethyl 3-(1,3-thiazol-2-yl)benzoate Maybridge_Ro3_Fragment_03_H03 Simulation_1 600.01 Download
4-Ethyl hydrogen 1-methyl-1H-pyrazole-4,5-dicarboxylate Maybridge_Ro3_Fragment_04_C11 Simulation_1 600.01 Download
2-(Ethylthio)nicotinic acid Maybridge_Ro3_Fragment_05_A11 Simulation_1 600.01 Download
5-Ethyl-1,3,4-thiadiazol-2-amine Maybridge_Ro3_Fragment_05_B06 Simulation_1 600.01 Download
1-Ethyl-2-pyrrolidinone Maybridge_Ro3_Fragment_05_H04 Simulation_1 600.01 Download
4-Ethoxy-3-methoxybenzyl alcohol Maybridge_Ro3_Fragment_06_B08 Simulation_1 600.01 Download
Ethyl 4-aminobenzoate Maybridge_Ro3_Fragment_06_F06 Simulation_1 600.01 Download
Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate Maybridge_Ro3_Fragment_07_A02 Simulation_1 600.01 Download
4-Ethoxyphenol Maybridge_Ro3_Fragment_07_A05 Simulation_1 600.01 Download
Ethyl 3-chlorophenylacetate Maybridge_Ro3_Fragment_07_E04 Simulation_1 600.01 Download
Ethyl phenyl sulfone Maybridge_Ro3_Fragment_07_F02 Simulation_1 600.01 Download
3-Ethylbenzonitrile Maybridge_Ro3_Fragment_08_F09 Simulation_1 600.01 Download
5-(Ethylthio)-3-(trifluoromethyl)-1H-1,2,4-triazole Maybridge_Ro3_Fragment_09_A11 Simulation_1 600.01 Download
Ethyl 4-acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylate Maybridge_Ro3_Fragment_09_E07 Simulation_1 600.01 Download
3-Ethyl-6-methyl-2-pyridinol Maybridge_Ro3_Fragment_09_F02 Simulation_1 600.01 Download
Ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate Maybridge_Ro3_Fragment_09_G10 Simulation_1 600.01 Download
5-(Ethylthio)-1,3,4-thiadiazol-2-amine Maybridge_Ro3_Fragment_10_E07 Simulation_1 600.01 Download
Ethyl 3-thiopheneacetate Maybridge_Ro3_Fragment_13_B04 Simulation_1 600.01 Download
1-Eth-1-ynyl-4-methoxybenzene Maybridge_Ro3_Fragment_13_E04 Simulation_1 600.01 Download
Ethyl 4-methoxyphenylacetate Maybridge_Ro3_Fragment_13_G05 Simulation_1 600.01 Download
Ethyl 3-indoleacetate Maybridge_Ro3_Fragment_13_H04 Simulation_1 600.01 Download
Fumaric-acid BMRB bmse000083 Simulation_1 400.13 Download
Formate BMRB bmse000203 Simulation_1 400.13 Download
Formamide BMRB bmse000267 Simulation_1 400.13 Download
Folate BMRB bmse000299 Simulation_1 400.13 Download
2-Furoic-acid BMRB bmse000330 Simulation_1 499.84 Download
Ferulic-acid BMRB bmse000459 Simulation_1 499.84 Download
9-Fluorenone BMRB bmse000521 Simulation_1 499.84 Download
Fluorene BMRB bmse000524 Simulation_1 499.84 Download
Ferulic acid BMRB bmse000587 Simulation_1 499.84 Download
2-Furoylglycine BMRB bmse000615 Simulation_1 499.84 Download
3-Furoic-acid BMRB bmse000842 Simulation_1 499.84 Download
5-(2-Furyl)thiophene-2-carboxylic acid Maybridge_Ro3_Fragment_01_B10 Simulation_1 600.01 Download
4-(2-Furyl)aniline Maybridge_Ro3_Fragment_01_C08 Simulation_1 600.01 Download
(6-Fluoro-4H-1,3-benzodioxin-8-yl)methylamine hydrochloride Maybridge_Ro3_Fragment_02_E11 Simulation_1 600.01 Download
4-Fluorobenzonitrile Maybridge_Ro3_Fragment_02_F06 Simulation_1 600.01 Download
[3-(2-Furyl)phenyl]methylamine Maybridge_Ro3_Fragment_03_G04 Simulation_1 600.01 Download
[2-(2-Furyl)phenyl]methanol Maybridge_Ro3_Fragment_03_H04 Simulation_1 600.01 Download
[2-Fluoro-3-(hydroxymethyl)phenyl]methanol Maybridge_Ro3_Fragment_04_B05 Simulation_1 600.01 Download
4-Fluoro-1-benzenecarbothioamide Maybridge_Ro3_Fragment_05_A07 Simulation_1 600.01 Download
2-Fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid Maybridge_Ro3_Fragment_05_C11 Simulation_1 600.01 Download
1-(5-Fluoro-2-hydroxyphenyl)ethan-1-one Maybridge_Ro3_Fragment_05_E10 Simulation_1 600.01 Download
4-(4-Fluorophenyl)-4-oxobutanoic acid Maybridge_Ro3_Fragment_05_F09 Simulation_1 600.01 Download
2-[(4-Fluorophenyl)thio]acetonitrile Maybridge_Ro3_Fragment_05_H02 Simulation_1 600.01 Download
4-Fluorophenethyl alcohol Maybridge_Ro3_Fragment_06_A11 Simulation_1 600.01 Download
3-(2-Furyl)aniline Maybridge_Ro3_Fragment_07_A09 Simulation_1 600.01 Download
4-Fluoroaniline Maybridge_Ro3_Fragment_08_E06 Simulation_1 600.01 Download
5-Fluoro-4-thioxo-1,2,3,4-tetrahydropyrimidin-2-one Maybridge_Ro3_Fragment_08_E11 Simulation_1 600.01 Download
4-Fluorophenol Maybridge_Ro3_Fragment_08_G03 Simulation_1 600.01 Download
(3-Fluoropyrid-2-yl)methanol Maybridge_Ro3_Fragment_08_H08 Simulation_1 600.01 Download
6-Fluoro-2-methylquinolin-4-ol Maybridge_Ro3_Fragment_10_E04 Simulation_1 600.01 Download
5-(4-Fluorophenyl)cyclohexane-1,3-dione Maybridge_Ro3_Fragment_10_G07 Simulation_1 600.01 Download
1-(2-Furyl)pentane-1,4-dione Maybridge_Ro3_Fragment_11_D04 Simulation_1 600.01 Download
5-(2-Furyl)cyclohexane-1,3-dione Maybridge_Ro3_Fragment_11_D09 Simulation_1 600.01 Download
2-(4-Fluorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one Maybridge_Ro3_Fragment_11_E03 Simulation_1 600.01 Download
6-Fluoro-1,2,3,4-tetrahydro-1lambda~6~-benzothiine-1,1,4-trione Maybridge_Ro3_Fragment_11_E06 Simulation_1 600.01 Download
6-Fluoro-1,3-benzothiazol-2-amine Maybridge_Ro3_Fragment_11_H08 Simulation_1 600.01 Download
5-Fluoro-1,2-dihydropyrimidin-2-one Maybridge_Ro3_Fragment_11_H09 Simulation_1 600.01 Download
5-Fluoroindole-3-acetic acid Maybridge_Ro3_Fragment_13_C05 Simulation_1 600.01 Download
Gluconic acid BMRB bmse000084 Simulation_1 400.13 Download
Glycine BMRB bmse000089 Simulation_1 499.84 Download
Guanine BMRB bmse000090 Simulation_1 400.13 Download
Guanosine BMRB bmse000091 Simulation_1 499.84 Download
Glycerol BMRB bmse000184 Simulation_1 499.84 Download
Glycolate BMRB bmse000245 Simulation_1 400.13 Download
Glycolaldehyde BMRB bmse000258 Simulation_1 400.13 Download
GDP BMRB bmse000270 Simulation_1 400.13 Download
Gamma-Aminobutyric-acid BMRB bmse000340 Simulation_1 499.84 Download
4-Guanidinobutyric-acid BMRB bmse000344 Simulation_1 499.84 Download
Guanidineacetic-acid BMRB bmse000384 Simulation_1 499.84 Download
Gallic-acid BMRB bmse000389 Simulation_1 499.84 Download
Glutaric-acid BMRB bmse000406 Simulation_1 499.84 Download
Glutaconic-acid BMRB bmse000435 Simulation_1 499.84 Download
Glyoxylic-acid BMRB bmse000471 Simulation_1 499.84 Download
Glycerol BMRB bmse000856 Simulation_1 600.13 Download
Gamma-Aminobutyric acid BMRB bmse000871 Simulation_1 600.13 Download
Gentisaldehyde BMRB bmse000962 Simulation_1 499.84 Download
Glycine BMRB bmse000977 Simulation_1 600.13 Download
Genistein BMRB bmse001174 Simulation_1 499.84 Download
4-Hydroxy-benzoic acid BMRB bmse000092 Simulation_1 400.13 Download
Hypoxanthine BMRB bmse000094 Simulation_1 400.13 Download
Homovanillic-acid BMRB bmse000132 Simulation_1 400.13 Download
4-Hydroxycinnamic-acid BMRB bmse000150 Simulation_1 400.13 Download
3-Hydroxybutyrate BMRB bmse000161 Simulation_1 499.84 Download
4-Hydroxyphenethyl-alcohol BMRB bmse000173 Simulation_1 400.13 Download
Homogentisic-acid BMRB bmse000200 Simulation_1 400.13 Download
4-Hydroxybenzaldehyde BMRB bmse000259 Simulation_1 400.13 Download
3-4-Hydroxyphenyl-pyruvate BMRB bmse000262 Simulation_1 400.13 Download
Hydroquinone BMRB bmse000293 Simulation_1 400.13 Download
3-Hydroxyanthranilic-acid BMRB bmse000321 Simulation_1 499.84 Download
3-Hydroxybenzoic-acid BMRB bmse000324 Simulation_1 499.84 Download
3-2-Hydroxyphenylpropionic-acid BMRB bmse000331 Simulation_1 499.84 Download
3-Hydroxy-3-methylglutaric-acid BMRB bmse000335 Simulation_1 499.84 Download
2-Hydroxyisocaproic-acid BMRB bmse000338 Simulation_1 499.84 Download
3-Hydroxyphenylacetic-acid BMRB bmse000339 Simulation_1 499.84 Download
6-Hydroxynicotinic-acid BMRB bmse000341 Simulation_1 499.84 Download
Hexanoic-acid BMRB bmse000351 Simulation_1 499.84 Download
2-Hydroxybutanoic-acid BMRB bmse000361 Simulation_1 400.13 Download
2-Hydroxyethylacetylene BMRB bmse000362 Simulation_1 499.84 Download
5-Hydroxyindoleacetate BMRB bmse000364 Simulation_1 499.84 Download
Hippuric-acid BMRB bmse000408 Simulation_1 499.84 Download
4-Hydroxy-3-methoxycinnamaldehyde BMRB bmse000422 Simulation_1 499.84 Download
4-Hydroxyphenylacetonitrile BMRB bmse000441 Simulation_1 499.84 Download
5-Hydroxymethyluracil BMRB bmse000443 Simulation_1 499.84 Download
4-Hydroxy-3-methoxybenzyl-alcohol BMRB bmse000444 Simulation_1 499.84 Download
Hypotaurine BMRB bmse000452 Simulation_1 499.84 Download
4-Hydroxyphenylacetic-acid BMRB bmse000455 Simulation_1 499.84 Download
5-Hydroxy-L-tryptophan BMRB bmse000457 Simulation_1 499.84 Download
3-2-Hydroxyethyl-indole BMRB bmse000473 Simulation_1 499.84 Download
2-Hexenal BMRB bmse000536 Simulation_1 499.84 Download
3-Hydroxy-2-methyl-4-pyrone BMRB bmse000538 Simulation_1 400.13 Download
9-Hydroxyfluorene BMRB bmse000564 Simulation_1 400.13 Download
2-Hydroxy-3-methylbutyric-acid BMRB bmse000570 Simulation_1 499.84 Download
3-Hydroxymandelic-acid BMRB bmse000573 Simulation_1 400.13 Download
4-Hydroxybenzaldehyde BMRB bmse000582 Simulation_1 499.84 Download
4-Hydroxy-benzoic acid BMRB bmse000583 Simulation_1 499.84 Download
3-Hydroxy-4-methoxycinnamic-acid BMRB bmse000618 Simulation_1 499.84 Download
4-Hydroxybenzyl-alcohol BMRB bmse000623 Simulation_1 499.84 Download
Hydrocinnamic-acid BMRB bmse000675 Simulation_1 499.84 Download
Homoveratric-acid BMRB bmse000682 Simulation_1 499.84 Download
1-Hydroxy-2-naphthoic-acid BMRB bmse000689 Simulation_1 499.84 Download
4-Hydroxy-3-methoxymandelic-acid BMRB bmse000703 Simulation_1 499.84 Download
2-Hydroxyphenylacetic-acid BMRB bmse000715 Simulation_1 499.84 Download
Histamine BMRB bmse000744 Simulation_1 499.84 Download
2-Hydroxyethyl-salicylate BMRB bmse000750 Simulation_1 499.84 Download
Homoarginine BMRB bmse000760 Simulation_1 499.84 Download
3-Hydroxybutyrate BMRB bmse000905 Simulation_1 600.13 Download
6-Hydroxyflavanone BMRB bmse000985 Simulation_1 499.84 Download
Harmalol BMRB bmse000988 Simulation_1 499.84 Download
3-(1H-indol-3-yl)prop-2-enoic acid BMRB bmse001114 Simulation_1 499.84 Download
3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one BMRB bmse001122 Simulation_1 499.84 Download
1-(1H-indol-3-yl)-N,N-dimethylmethanamine BMRB bmse001182 Simulation_1 499.84 Download
2-(2-Hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol BMRB bmse001189 Simulation_1 499.84 Download
2H-chromene-3-carbothioamide Maybridge_Ro3_Fragment_01_A07 Simulation_1 600.01 Download
3-(1H-pyrrol-1-yl)propanenitrile Maybridge_Ro3_Fragment_01_B11 Simulation_1 600.01 Download
3-(1H-pyrrol-1-yl)pyridine Maybridge_Ro3_Fragment_01_C11 Simulation_1 600.01 Download
1H-benzimidazol-5-ylmethanol Maybridge_Ro3_Fragment_01_G09 Simulation_1 600.01 Download
1-(1H-pyrrol-3-yl)ethan-1-one Maybridge_Ro3_Fragment_01_H02 Simulation_1 600.01 Download
1-(2-Hydroxy-4-methoxyphenyl)ethan-1-one Maybridge_Ro3_Fragment_02_D11 Simulation_1 600.01 Download
2-(1H-pyrazol-1-yl)aniline Maybridge_Ro3_Fragment_02_F03 Simulation_1 600.01 Download
4-(1H-imidazol-1-ylmethyl)benzonitrile Maybridge_Ro3_Fragment_03_C04 Simulation_1 600.01 Download
1-(1H-pyrazol-5-yl)ethan-1-one hydrochloride Maybridge_Ro3_Fragment_04_B04 Simulation_1 600.01 Download
4-(2-Hydroxyethyl)benzonitrile Maybridge_Ro3_Fragment_04_D04 Simulation_1 600.01 Download
2-Hydroxy-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile Maybridge_Ro3_Fragment_04_G05 Simulation_1 600.01 Download
1H-1lambda~6~-benzo[b]thiophene-1,1-dione Maybridge_Ro3_Fragment_05_D08 Simulation_1 600.01 Download
2-(Hydroxymethyl)-6-methylpyridin-3-ol Maybridge_Ro3_Fragment_05_D11 Simulation_1 600.01 Download
2-Hydroxy-4,6-dimethylnicotinonitrile Maybridge_Ro3_Fragment_05_E06 Simulation_1 600.01 Download
5-Hex-1-ynylnicotinic acid Maybridge_Ro3_Fragment_05_E08 Simulation_1 600.01 Download
2-(1H-indol-3-yl)ethan-1-ol Maybridge_Ro3_Fragment_05_H11 Simulation_1 600.01 Download
1H-Benzotriazole Maybridge_Ro3_Fragment_06_C08 Simulation_1 600.01 Download
3-(4-Hydroxyphenyl)propionic acid Maybridge_Ro3_Fragment_06_D03 Simulation_1 600.01 Download
4-Hydroxypyridine Maybridge_Ro3_Fragment_07_D02 Simulation_1 600.01 Download
2-Hydroxy-4-methylpyridine Maybridge_Ro3_Fragment_07_D03 Simulation_1 600.01 Download
3-(1H-imidazol-1-ylmethyl)aniline Maybridge_Ro3_Fragment_07_D09 Simulation_1 600.01 Download
3-(1H-pyrrol-1-yl)thiophene-2-carboxylic acid Maybridge_Ro3_Fragment_07_E10 Simulation_1 600.01 Download
2-Hydroxy-2-phenylacetic acid Maybridge_Ro3_Fragment_07_H07 Simulation_1 600.01 Download
2-(4-Hydroxyphenyl)acetamide Maybridge_Ro3_Fragment_08_C04 Simulation_1 600.01 Download
2-(1H-pyrazol-1-yl)benzonitrile Maybridge_Ro3_Fragment_08_D02 Simulation_1 600.01 Download
3-Hydroxy-2-methyl-4H-pyran-4-one Maybridge_Ro3_Fragment_08_H03 Simulation_1 600.01 Download
1H-pyrrolo[2,3-b]pyridine Maybridge_Ro3_Fragment_09_B02 Simulation_1 600.01 Download
5H-indeno[1,2-b]pyridine Maybridge_Ro3_Fragment_10_D02 Simulation_1 600.01 Download
3-[(2-Hydroxyethyl)thio]-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile Maybridge_Ro3_Fragment_10_E11 Simulation_1 600.01 Download
4-Hydroxy-3,5-dimethylbenzonitrile Maybridge_Ro3_Fragment_11_A09 Simulation_1 600.01 Download
4-Hydroxy-2,3,6-trimethylphenyl acetate Maybridge_Ro3_Fragment_11_A10 Simulation_1 600.01 Download
3-(1H-imidazol-1-yl)propylamine Maybridge_Ro3_Fragment_11_A11 Simulation_1 600.01 Download
2-[2-(1H-pyrrol-1-yl)ethyl]pyridine Maybridge_Ro3_Fragment_11_B11 Simulation_1 600.01 Download
2-(1H-imidazol-1-yl)-5-(trifluoromethyl)pyridine Maybridge_Ro3_Fragment_11_H05 Simulation_1 600.01 Download
4-[(4-Hydroxyphenyl)thio]phenol Maybridge_Ro3_Fragment_12_D02 Simulation_1 600.01 Download
2-[(2-Hydroxyethyl)anilino]ethan-1-ol Maybridge_Ro3_Fragment_12_F10 Simulation_1 600.01 Download
2-[1-(1H-imidazol-1-yl)vinyl]phenol Maybridge_Ro3_Fragment_12_H02 Simulation_1 600.01 Download
1H-indole Maybridge_Ro3_Fragment_13_H06 Simulation_1 600.01 Download
I-erythritol BMRB bmse000095 Simulation_1 400.13 Download
Imidazole BMRB bmse000096 Simulation_1 400.13 Download
Indole BMRB bmse000097 Simulation_1 400.13 Download
Inosine BMRB bmse000098 Simulation_1 400.13 Download
Isonicotinic-acid BMRB bmse000133 Simulation_1 400.13 Download
Itaconic-acid BMRB bmse000137 Simulation_1 400.13 Download
Inosine-5-monophosphate BMRB bmse000175 Simulation_1 400.13 Download
Indole-3-acetic-acid BMRB bmse000177 Simulation_1 400.13 Download
Isethionic-acid BMRB bmse000242 Simulation_1 400.13 Download
3-Iodo-L-tyrosine BMRB bmse000337 Simulation_1 499.84 Download
Isovaleric-acid BMRB bmse000373 Simulation_1 400.13 Download
Isobutyric-acid BMRB bmse000439 Simulation_1 499.84 Download
3-Indoleacetonitrile BMRB bmse000488 Simulation_1 499.84 Download
Indanone BMRB bmse000496 Simulation_1 400.13 Download
4-Isopropylbenzyl alcohol BMRB bmse000505 Simulation_1 400.13 Download
2-Indanone BMRB bmse000514 Simulation_1 499.84 Download
3-Isochromanone BMRB bmse000539 Simulation_1 400.13 Download
4-Isopropylbenzyl alcohol BMRB bmse000599 Simulation_1 400.13 Download
Indole-3-carboxaldehyde BMRB bmse000645 Simulation_1 400.13 Download
Indole-3-pyruvic-acid BMRB bmse000646 Simulation_1 400.13 Download
4-Isopropylbenzoic-acid BMRB bmse000662 Simulation_1 499.84 Download
Indole-3-acetamide BMRB bmse000696 Simulation_1 499.84 Download
Isoprene BMRB bmse000844 Simulation_1 499.84 Download
Inosine BMRB bmse000978 Simulation_1 600.13 Download
2-Isopropylmalic-acid BMRB bmse000982 Simulation_1 499.84 Download
Isonicotinic acid Maybridge_Ro3_Fragment_01_B05 Simulation_1 600.01 Download
Imidazo[1,2-a]pyridin-6-ylmethanol Maybridge_Ro3_Fragment_01_B08 Simulation_1 600.01 Download
Imidazo[2,1-b]thiazol-6-ylmethanol Maybridge_Ro3_Fragment_01_H07 Simulation_1 600.01 Download
2-Isopropyl-1H-benzo[d]imidazole Maybridge_Ro3_Fragment_04_C05 Simulation_1 600.01 Download
3-Isoquinolinecarbonitrile Maybridge_Ro3_Fragment_04_F07 Simulation_1 600.01 Download
4-Isopropylaniline Maybridge_Ro3_Fragment_05_D10 Simulation_1 600.01 Download
2-Isopropylphenol Maybridge_Ro3_Fragment_05_E04 Simulation_1 600.01 Download
1-Indanone Maybridge_Ro3_Fragment_06_F03 Simulation_1 600.01 Download
Indazole Maybridge_Ro3_Fragment_06_G03 Simulation_1 600.01 Download
Indole-5-carboxylic acid Maybridge_Ro3_Fragment_06_H03 Simulation_1 600.01 Download
2-Isopropyl-6-methyl-4-pyrimidinol Maybridge_Ro3_Fragment_09_F05 Simulation_1 600.01 Download
Indoxyl acetate Maybridge_Ro3_Fragment_13_A03 Simulation_1 600.01 Download
3-Indolebutyric acid Maybridge_Ro3_Fragment_13_B03 Simulation_1 600.01 Download
2-Ketobutyric-acid BMRB bmse000325 Simulation_1 499.84 Download
Kynurenic-acid BMRB bmse000410 Simulation_1 499.84 Download
Khellin BMRB bmse000751 Simulation_1 499.84 Download
L-alanine BMRB bmse000028 Simulation_1 400.13 Download
L-arginine BMRB bmse000029 Simulation_1 499.84 Download
Simulation_2 600.13 Download
L-Asparagine BMRB bmse000030 Simulation_1 499.84 Download
L-aspartic-acid BMRB bmse000031 Simulation_1 400.13 Download
L-citrulline BMRB bmse000032 Simulation_1 499.84 Download
L-cystathionine BMRB bmse000033 Simulation_1 400.13 Download
L-cysteine BMRB bmse000034 Simulation_1 499.84 Download
L-cystine BMRB bmse000035 Simulation_1 499.84 Download
L-glutamic-acid BMRB bmse000037 Simulation_1 499.84 Download
L-glutamine BMRB bmse000038 Simulation_1 400.13 Download
L-histidine BMRB bmse000039 Simulation_1 499.84 Download
L-Homoserine BMRB bmse000040 Simulation_1 400.13 Download
L-isoleucine BMRB bmse000041 Simulation_1 499.84 Download
L-Leucine BMRB bmse000042 Simulation_1 899.75 Download
Simulation_2 899.75 Download
L-lysine BMRB bmse000043 Simulation_1 499.84 Download
L-methionine BMRB bmse000044 Simulation_1 499.84 Download
L-phenylalanine BMRB bmse000045 Simulation_1 499.84 Download
L-proline BMRB bmse000047 Simulation_1 499.84 Download
Simulation_2 899.75 Download
L-serine BMRB bmse000048 Simulation_1 499.84 Download
L-threonine BMRB bmse000049 Simulation_1 499.84 Download
L-tryptophan BMRB bmse000050 Simulation_1 499.84 Download
L-tyrosine BMRB bmse000051 Simulation_1 499.84 Download
L-valine BMRB bmse000052 Simulation_1 499.84 Download
L-canavanine BMRB bmse000073 Simulation_1 400.13 Download
L-threitol BMRB bmse000121 Simulation_1 400.13 Download
L-methionine-methylsulfonium-iodide BMRB bmse000153 Simulation_1 400.13 Download
L-ornithine BMRB bmse000162 Simulation_1 400.13 Download
L-tartaric-acid BMRB bmse000167 Simulation_1 400.13 Download
L-selenomethionine BMRB bmse000169 Simulation_1 400.13 Download
L-kynurenine BMRB bmse000172 Simulation_1 400.13 Download
L-ascorbate BMRB bmse000182 Simulation_1 400.13 Download
L-Glutathione reduced BMRB bmse000185 Simulation_1 499.84 Download
L-lactic-acid BMRB bmse000208 Simulation_1 499.84 Download
L-carnitine BMRB bmse000211 Simulation_1 400.13 Download
L-malic-acid BMRB bmse000238 Simulation_1 400.13 Download
L-carnosine BMRB bmse000246 Simulation_1 400.13 Download
L-Dihydroorotic-acid BMRB bmse000342 Simulation_1 499.84 Download
L-Cysteic-acid BMRB bmse000380 Simulation_1 499.84 Download
L-homocitrulline BMRB bmse000442 Simulation_1 499.84 Download
L-Histidinol BMRB bmse000448 Simulation_1 499.84 Download
L-4-hydroxyphenylglycine BMRB bmse000629 Simulation_1 499.84 Download
L-cysteinesulfinic-acid BMRB bmse000706 Simulation_1 499.84 Download
L-Arginine BMRB bmse000711 Simulation_1 499.84 Download
L-anserine BMRB bmse000776 Simulation_1 499.84 Download
L-Citrulline BMRB bmse000858 Simulation_1 600.13 Download
L-Threonine BMRB bmse000859 Simulation_1 600.13 Download
L-Valine BMRB bmse000860 Simulation_1 600.13 Download
L-Isoleucine BMRB bmse000866 Simulation_1 600.13 Download
L-Serine BMRB bmse000867 Simulation_1 600.13 Download
L-Tryptophan BMRB bmse000868 Simulation_1 600.13 Download
L-Aspartic acid BMRB bmse000875 Simulation_1 600.13 Download
L-Phenylalanine BMRB bmse000900 Simulation_1 600.13 Download
L-Asparagine BMRB bmse000912 Simulation_1 600.13 Download
L-Glutamic acid BMRB bmse000913 Simulation_1 600.13 Download
L-lysine BMRB bmse000914 Simulation_1 600.13 Download
L-Methionine BMRB bmse000915 Simulation_1 600.13 Download
L-Phenylalanine BMRB bmse000921 Simulation_1 600.13 Download
L-thyroxine BMRB bmse000923 Simulation_1 499.84 Download
L-Proline BMRB bmse000947 Simulation_1 600.13 Download
L-Histidine BMRB bmse000976 Simulation_1 600.13 Download
L-(+) Lactic acid BMRB bmse000979 Simulation_1 600.13 Download
Lapachol BMRB bmse000989 Simulation_1 499.84 Download
1,4Lambda~6~-oxathiane-4,4-dione Maybridge_Ro3_Fragment_08_G11 Simulation_1 600.01 Download
Malic-acid BMRB bmse000046 Simulation_1 499.84 Download
Meso-erythritol BMRB bmse000100 Simulation_1 400.13 Download
Methyl-oxobutanoic-acid BMRB bmse000101 Simulation_1 400.13 Download
Muco-inositol BMRB bmse000102 Simulation_1 400.13 Download
Myo-inositol BMRB bmse000103 Simulation_1 499.84 Download
Maleic-acid BMRB bmse000212 Simulation_1 400.13 Download
Methyl-4-aminobutyrate BMRB bmse000249 Simulation_1 400.13 Download
Methanol BMRB bmse000294 Simulation_1 400.13 Download
3-Methyl-2-oxopentanoic-acid BMRB bmse000319 Simulation_1 499.84 Download
3-Methylcatechol BMRB bmse000334 Simulation_1 499.84 Download
M-Cresol BMRB bmse000350 Simulation_1 499.84 Download
4-Methyl-5-thiazoleethanol BMRB bmse000355 Simulation_1 499.84 Download
4-Methyl-2-oxovaleric-acid BMRB bmse000383 Simulation_1 499.84 Download
Methylmalonic-acid BMRB bmse000398 Simulation_1 499.84 Download
5-Methylcytosine BMRB bmse000421 Simulation_1 499.84 Download
Maleamic-acid BMRB bmse000460 Simulation_1 499.84 Download
4-Methylcatechol BMRB bmse000475 Simulation_1 499.84 Download
3-Methylindole BMRB bmse000516 Simulation_1 499.84 Download
4-Methylbenzyl-alcohol BMRB bmse000520 Simulation_1 499.84 Download
1-Methylnaphthalene BMRB bmse000531 Simulation_1 499.84 Download
2-Methylnaphthalene BMRB bmse000537 Simulation_1 400.13 Download
3-Methylbenzyl-alcohol BMRB bmse000540 Simulation_1 499.84 Download
M-tolualdehyde BMRB bmse000552 Simulation_1 499.84 Download
M-toluic-acid BMRB bmse000553 Simulation_1 400.13 Download
M-xylene BMRB bmse000554 Simulation_1 499.84 Download
3-Methyl-2-oxopentanoic acid BMRB bmse000574 Simulation_1 499.84 Download
Monoethyl-malonate BMRB bmse000579 Simulation_1 499.84 Download
3-Methyl-2-butenoic-acid BMRB bmse000581 Simulation_1 499.84 Download
Methyl-sinapate BMRB bmse000589 Simulation_1 499.84 Download
Methyl-4-coumarate BMRB bmse000605 Simulation_1 499.84 Download
Methyl-ferulate BMRB bmse000609 Simulation_1 499.84 Download
3-Methyladipic-acid BMRB bmse000619 Simulation_1 499.84 Download
3-Methylsalicylic-acid BMRB bmse000620 Simulation_1 499.84 Download
4-Methylsalicylic-acid BMRB bmse000624 Simulation_1 499.84 Download
4-Methylvaleric-acid BMRB bmse000625 Simulation_1 499.84 Download
5-Methoxytryptamine BMRB bmse000626 Simulation_1 499.84 Download
1-Methylnicotinamide BMRB bmse000639 Simulation_1 400.13 Download
Metaldehyde BMRB bmse000647 Simulation_1 400.13 Download
2-Methylglutaric-acid BMRB bmse000654 Simulation_1 499.84 Download
5-Methoxy-3-indoleacetic-acid BMRB bmse000694 Simulation_1 499.84 Download
3-Methylphenylacetate BMRB bmse000736 Simulation_1 499.84 Download
Mesaconic-acid BMRB bmse000746 Simulation_1 499.84 Download
5-Methoxypsoralen BMRB bmse000758 Simulation_1 499.84 Download
5-Methyluridine BMRB bmse000759 Simulation_1 499.84 Download
Mesaconic acid BMRB bmse000761 Simulation_1 499.84 Download
3-Methoxybenzamide BMRB bmse000775 Simulation_1 499.84 Download
Metoclopramide BMRB bmse000779 Simulation_1 499.84 Download
MES BMRB bmse000787 Simulation_1 499.84 Download
3-Methylsalicylaldehyde BMRB bmse000843 Simulation_1 499.84 Download
Malic acid BMRB bmse000904 Simulation_1 600.13 Download
Myo-Inositol BMRB bmse000922 Simulation_1 600.13 Download
3-Methoxytyramine BMRB bmse000929 Simulation_1 499.84 Download
5-Methoxy-DL-tryptophan BMRB bmse000943 Simulation_1 499.84 Download
2-Methylnaphthalene-1,4-dione BMRB bmse001141 Simulation_1 499.84 Download
Methyldisulfanylmethane BMRB bmse001151 Simulation_1 499.84 Download
Methylsulfanyldisulfanylmethane BMRB bmse001152 Simulation_1 499.84 Download
2-Methyl-5-propan-2-ylphenol BMRB bmse001154 Simulation_1 499.84 Download
5-Methylfuran-2-carbaldehyde BMRB bmse001191 Simulation_1 499.84 Download
Methyl 4-hydroxybenzoate BMRB bmse001194 Simulation_1 499.84 Download
5-Methyl-2-thiophenecarboxylic acid Maybridge_Ro3_Fragment_01_B02 Simulation_1 600.01 Download
1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-ol Maybridge_Ro3_Fragment_01_B03 Simulation_1 600.01 Download
4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid Maybridge_Ro3_Fragment_01_B09 Simulation_1 600.01 Download
2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-ol Maybridge_Ro3_Fragment_01_D03 Simulation_1 600.01 Download
(2-Methyl-2H-indazol-3-yl)methanol Maybridge_Ro3_Fragment_01_D09 Simulation_1 600.01 Download
5-Methyl-2-phenyl-3-furoic acid Maybridge_Ro3_Fragment_01_D10 Simulation_1 600.01 Download
{4-[(4-Methylpiperazin-1-yl)methyl]phenyl}methanol Maybridge_Ro3_Fragment_01_F09 Simulation_1 600.01 Download
2-(2-Methyl-1,3-thiazol-4-yl)acetic acid Maybridge_Ro3_Fragment_01_F11 Simulation_1 600.01 Download
4-Methylthiophene-2-carboxamide Maybridge_Ro3_Fragment_01_G07 Simulation_1 600.01 Download
4-[(2-Methyl-1,3-thiazol-4-yl)methoxy]benzonitrile Maybridge_Ro3_Fragment_01_G11 Simulation_1 600.01 Download
(1-Methyl-5-phenyl-1H-pyrazol-3-yl)methanol Maybridge_Ro3_Fragment_01_H09 Simulation_1 600.01 Download
3-Methylpicolinic acid Maybridge_Ro3_Fragment_02_A04 Simulation_1 600.01 Download
Methyl 2-cyanobenzoate Maybridge_Ro3_Fragment_02_A10 Simulation_1 600.01 Download
Methyl 3-chloro-4-methylthiophene-2-carboxylate Maybridge_Ro3_Fragment_02_B02 Simulation_1 600.01 Download
Methyl 1,3-thiazolane-2-carboxylate hydrochloride Maybridge_Ro3_Fragment_02_B03 Simulation_1 600.01 Download
5-Methyl-2-pyridinol Maybridge_Ro3_Fragment_02_C11 Simulation_1 600.01 Download
6-Methyl-4-piperazino-2-(trifluoromethyl)quinoline Maybridge_Ro3_Fragment_02_D03 Simulation_1 600.01 Download
2-Methoxypyridin-3-amine Maybridge_Ro3_Fragment_02_D09 Simulation_1 600.01 Download
Methyl 5-chloro-2-hydroxybenzoate Maybridge_Ro3_Fragment_02_E04 Simulation_1 600.01 Download
4-Methylpyridin-2-amine Maybridge_Ro3_Fragment_02_E06 Simulation_1 600.01 Download
Methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate Maybridge_Ro3_Fragment_02_E08 Simulation_1 600.01 Download
5-(4-Methylphenyl)-1,3-oxazole Maybridge_Ro3_Fragment_02_F07 Simulation_1 600.01 Download
Methyl 2-(trifluoromethoxy)benzoate Maybridge_Ro3_Fragment_02_F09 Simulation_1 600.01 Download
(1-Methyl-1H-imidazol-4-yl)methylamine Maybridge_Ro3_Fragment_02_F11 Simulation_1 600.01 Download
4-Methoxythiophene-3-carboxylic acid Maybridge_Ro3_Fragment_02_G02 Simulation_1 600.01 Download
3-(2-Methyl-1H-imidazol-1-yl)propanenitrile Maybridge_Ro3_Fragment_02_G06 Simulation_1 600.01 Download
1-Methyl-1H-imidazole-4-carbonitrile Maybridge_Ro3_Fragment_02_G11 Simulation_1 600.01 Download
4-Methyl-thiazole-5-carboxylic acid Maybridge_Ro3_Fragment_02_H03 Simulation_1 600.01 Download
5-Methyl-1,3,4-thiadiazol-2-amine Maybridge_Ro3_Fragment_02_H06 Simulation_1 600.01 Download
6-Methoxypyridine-3-carbothioamide Maybridge_Ro3_Fragment_02_H08 Simulation_1 600.01 Download
(2-Methyl-1,3-thiazol-4-yl)methylamine Maybridge_Ro3_Fragment_03_A02 Simulation_1 600.01 Download
5-Methyl-3-isoxazolecarbonitrile Maybridge_Ro3_Fragment_03_C02 Simulation_1 600.01 Download
3-(1-Methyl-1H-pyrazol-3-yl)aniline Maybridge_Ro3_Fragment_03_E07 Simulation_1 600.01 Download
{2-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methanol Maybridge_Ro3_Fragment_03_E08 Simulation_1 600.01 Download
1-Methyl-1H-indole-4-carbonitrile Maybridge_Ro3_Fragment_03_F04 Simulation_1 600.01 Download
3-(2-Methyl-1H-imidazol-1-yl)benzylamine Maybridge_Ro3_Fragment_03_F07 Simulation_1 600.01 Download
4-(1-Methyl-1H-pyrazol-3-yl)aniline Maybridge_Ro3_Fragment_03_G02 Simulation_1 600.01 Download
3-(2-Methyl-1H-imidazol-1-yl)aniline Maybridge_Ro3_Fragment_03_G07 Simulation_1 600.01 Download
(4-Methyl-2-pyrid-4-yl-1,3-thiazol-5-yl)methanol Maybridge_Ro3_Fragment_03_H06 Simulation_1 600.01 Download
7-Methyl-1,2,3,4-tetrahydro-1,8-naphthyridine Maybridge_Ro3_Fragment_03_H11 Simulation_1 600.01 Download
4-Morpholinobenzonitrile Maybridge_Ro3_Fragment_04_B03 Simulation_1 600.01 Download
5-Methyl-2-(trifluoromethyl)-3-furamide Maybridge_Ro3_Fragment_04_B06 Simulation_1 600.01 Download
2-Methyl-1H-benzo[d]imidazole Maybridge_Ro3_Fragment_04_B07 Simulation_1 600.01 Download
6-Methylquinoxaline Maybridge_Ro3_Fragment_04_C03 Simulation_1 600.01 Download
2-(4-Methoxyphenoxy)ethanethioamide Maybridge_Ro3_Fragment_04_C06 Simulation_1 600.01 Download
4-Methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile Maybridge_Ro3_Fragment_04_C09 Simulation_1 600.01 Download
3-Methoxythiophene-2-carboxamide Maybridge_Ro3_Fragment_04_D10 Simulation_1 600.01 Download
Methyl 4-(trifluoromethyl)nicotinate Maybridge_Ro3_Fragment_04_E03 Simulation_1 600.01 Download
4-Methyl-2,1,3-benzoxadiazole Maybridge_Ro3_Fragment_04_E06 Simulation_1 600.01 Download
3-Methoxyphenethyl alcohol Maybridge_Ro3_Fragment_04_E07 Simulation_1 600.01 Download
3-Methyl-2-furoic acid Maybridge_Ro3_Fragment_04_E09 Simulation_1 600.01 Download
2-Methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile Maybridge_Ro3_Fragment_04_F05 Simulation_1 600.01 Download
Methyl 3-cyanobenzoate Maybridge_Ro3_Fragment_04_G03 Simulation_1 600.01 Download
2-Methyl-5-phenyl-3-furoic acid Maybridge_Ro3_Fragment_04_G06 Simulation_1 600.01 Download
2-(3-Methoxyphenyl)acetonitrile Maybridge_Ro3_Fragment_04_G08 Simulation_1 600.01 Download
2-(Methoxymethyl)-1-methyl-1H-benzimidazole Maybridge_Ro3_Fragment_04_G11 Simulation_1 600.01 Download
6-Methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile Maybridge_Ro3_Fragment_04_H05 Simulation_1 600.01 Download
4'-Methoxyacetophenone Maybridge_Ro3_Fragment_05_A05 Simulation_1 600.01 Download
8-Methyl-1,2,3,4-tetrahydroquinoline Maybridge_Ro3_Fragment_05_A06 Simulation_1 600.01 Download
3-Methyl-5-phenyl-1,2,4-thiadiazole Maybridge_Ro3_Fragment_05_B02 Simulation_1 600.01 Download
2-(3-Methoxyphenyl)acetic acid Maybridge_Ro3_Fragment_05_B05 Simulation_1 600.01 Download
2-[(4-Methylphenyl)thio]nicotinic acid Maybridge_Ro3_Fragment_05_B09 Simulation_1 600.01 Download
2-Methoxy-5-methylphenol Maybridge_Ro3_Fragment_05_C05 Simulation_1 600.01 Download
2-(Methylthio)nicotinic acid Maybridge_Ro3_Fragment_05_D09 Simulation_1 600.01 Download
Methyl 3-amino-4-methylbenzoate Maybridge_Ro3_Fragment_05_E05 Simulation_1 600.01 Download
5-Methoxybenzimidazole Maybridge_Ro3_Fragment_05_F03 Simulation_1 600.01 Download
Methyl 4-methoxythiophene-3-carboxylate Maybridge_Ro3_Fragment_05_F08 Simulation_1 600.01 Download
7-Methylindan-4-ol Maybridge_Ro3_Fragment_05_F11 Simulation_1 600.01 Download
2-(Methylthio)-1,3-benzothiazol-6-amine Maybridge_Ro3_Fragment_05_G06 Simulation_1 600.01 Download
5-Methyl-2,1,3-benzothiadiazole Maybridge_Ro3_Fragment_05_G08 Simulation_1 600.01 Download
7-Methyl-2,3-dihydro-1H-inden-4-yl acetate Maybridge_Ro3_Fragment_06_A09 Simulation_1 600.01 Download
4-Methoxybenzamide Maybridge_Ro3_Fragment_06_B04 Simulation_1 600.01 Download
6-Methoxy-1-tetralone Maybridge_Ro3_Fragment_06_C04 Simulation_1 600.01 Download
4'-Methoxyacetanilide Maybridge_Ro3_Fragment_06_E09 Simulation_1 600.01 Download
(1-Methyl-1H-imidazol-2-yl)methanol Maybridge_Ro3_Fragment_06_F02 Simulation_1 600.01 Download
4-Methylimidazole Maybridge_Ro3_Fragment_06_F08 Simulation_1 600.01 Download
2-Methoxy-5-(trifluoromethyl)aniline Maybridge_Ro3_Fragment_06_G10 Simulation_1 600.01 Download
1-Methyl-2-pyridone Maybridge_Ro3_Fragment_06_H04 Simulation_1 600.01 Download
1-Methyl-6,7-diethoxy-3,4-dihydroisoquinoline Maybridge_Ro3_Fragment_06_H09 Simulation_1 600.01 Download
3-Methylbenzofuran-2-carboxylic acid Maybridge_Ro3_Fragment_07_B03 Simulation_1 600.01 Download
Methyl 2-aminothiophene-3-carboxylate Maybridge_Ro3_Fragment_07_B11 Simulation_1 600.01 Download
Methyl 5-amino-1-benzothiophene-2-carboxylate Maybridge_Ro3_Fragment_07_C06 Simulation_1 600.01 Download
3-(2-Methyl-1,3-thiazol-4-yl)aniline Maybridge_Ro3_Fragment_07_D10 Simulation_1 600.01 Download
3-Morpholin-4-ylaniline Maybridge_Ro3_Fragment_07_E06 Simulation_1 600.01 Download
M-Tolyl acetate Maybridge_Ro3_Fragment_07_F05 Simulation_1 600.01 Download
Methyl 4-acetylbenzoate Maybridge_Ro3_Fragment_07_G05 Simulation_1 600.01 Download
Methyl 3-amino-4-methylthiophene-2-carboxylate Maybridge_Ro3_Fragment_08_A02 Simulation_1 600.01 Download
Methyl 2-(phenylthio)acetate Maybridge_Ro3_Fragment_08_A05 Simulation_1 600.01 Download
(1-Methyl-3-phenyl-1H-pyrazol-5-yl)methanol Maybridge_Ro3_Fragment_08_B03 Simulation_1 600.01 Download
Methyl indole-5-carboxylate Maybridge_Ro3_Fragment_08_B07 Simulation_1 600.01 Download
4-Methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one Maybridge_Ro3_Fragment_08_B09 Simulation_1 600.01 Download
Methyl 2-(methylthio)benzoate Maybridge_Ro3_Fragment_08_C11 Simulation_1 600.01 Download
3-Methyl-1,2-dihydropyridin-2-one Maybridge_Ro3_Fragment_08_F02 Simulation_1 600.01 Download
Methyl 3-aminobenzoate Maybridge_Ro3_Fragment_08_F04 Simulation_1 600.01 Download
Methyl isoquinoline-3-carboxylate Maybridge_Ro3_Fragment_08_F05 Simulation_1 600.01 Download
6-Methyl-2H-chromen-2-one Maybridge_Ro3_Fragment_08_G05 Simulation_1 600.01 Download
7-Methoxy-3,4-dihydro-1(2H)-naphthalenone Maybridge_Ro3_Fragment_08_G06 Simulation_1 600.01 Download
7-Methyl-3,4-dihydrothieno[3,2-d]pyrimidin-4-one Maybridge_Ro3_Fragment_08_G09 Simulation_1 600.01 Download
2-Methyl-5-(2-thienyl)-3-furoic acid Maybridge_Ro3_Fragment_09_A03 Simulation_1 600.01 Download
3-Methyl-5-(trifluoromethyl)-1H-pyrazole Maybridge_Ro3_Fragment_09_B05 Simulation_1 600.01 Download
2-(Methylthio)-5-(1H-pyrrol-1-yl)-1,3,4-thiadiazole Maybridge_Ro3_Fragment_09_B06 Simulation_1 600.01 Download
5-Methyl-6-(2-thienyl)-2,3,4,5-tetrahydropyridazin-3-one Maybridge_Ro3_Fragment_09_D09 Simulation_1 600.01 Download
1-Methyl-1,3-dihydrobenzo[c]isothiazol-3-one Maybridge_Ro3_Fragment_09_E03 Simulation_1 600.01 Download
2-Methyl-6-phenyl-2,3-dihydropyridazin-3-one Maybridge_Ro3_Fragment_09_F04 Simulation_1 600.01 Download
2-Methyl-5-(1H-pyrrol-1-yl)-1,3,4-thiadiazole Maybridge_Ro3_Fragment_10_A07 Simulation_1 600.01 Download
6-Methyl-2-phenyl-2,3,4,5-tetrahydropyridazin-3-one Maybridge_Ro3_Fragment_10_B02 Simulation_1 600.01 Download
2-Methyl-6-(trifluoromethyl)nicotinonitrile Maybridge_Ro3_Fragment_10_C04 Simulation_1 600.01 Download
3-Methyl-7,8-dihydroquinolin-5(6H)-one hydrochloride Maybridge_Ro3_Fragment_10_C05 Simulation_1 600.01 Download
3-Methoxyaniline Maybridge_Ro3_Fragment_10_C08 Simulation_1 600.01 Download
5-Methoxy-2-methyl-1H-indole Maybridge_Ro3_Fragment_10_D06 Simulation_1 600.01 Download
5-Methylpyridin-2-amine Maybridge_Ro3_Fragment_10_D08 Simulation_1 600.01 Download
2-Methyl-4-(methylthio)quinoline Maybridge_Ro3_Fragment_10_F02 Simulation_1 600.01 Download
6-Methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-4-one Maybridge_Ro3_Fragment_10_F09 Simulation_1 600.01 Download
2-(Methylthio)-4-(3-pyridyl)pyrimidine Maybridge_Ro3_Fragment_10_F11 Simulation_1 600.01 Download
Methyl 2-[(2-methyl-4-quinolyl)thio]acetate Maybridge_Ro3_Fragment_10_G02 Simulation_1 600.01 Download
Methyl 1H-pyrrole-2-carboxylate Maybridge_Ro3_Fragment_10_G08 Simulation_1 600.01 Download
6-Methoxypyridin-3-amine Maybridge_Ro3_Fragment_10_H09 Simulation_1 600.01 Download
2-(Methylthio)-4,5-dihydro-1H-imidazole hydrobromide Maybridge_Ro3_Fragment_11_B08 Simulation_1 600.01 Download
6-Methyl-2-phenylpyrimidin-4-ol Maybridge_Ro3_Fragment_11_C04 Simulation_1 600.01 Download
6-Methyl-2,3-dihydro-1,3-benzoxazole-2-thione Maybridge_Ro3_Fragment_11_D02 Simulation_1 600.01 Download
2-Methyl-4-(4-methylphenyl)-1,3-thiazole Maybridge_Ro3_Fragment_11_D06 Simulation_1 600.01 Download
2-(Methylthio)aniline Maybridge_Ro3_Fragment_11_E07 Simulation_1 600.01 Download
3-(2-Methoxyphenyl)propanoic acid Maybridge_Ro3_Fragment_11_E08 Simulation_1 600.01 Download
2-Methyl-1,3-thiazole-4-carbonitrile Maybridge_Ro3_Fragment_11_E11 Simulation_1 600.01 Download
6-Methyl-2,3-dihydropyridazin-3-one hydrate Maybridge_Ro3_Fragment_11_F09 Simulation_1 600.01 Download
2-(Methylthio)pyrido[3,2-d][1,3]thiazole Maybridge_Ro3_Fragment_11_H03 Simulation_1 600.01 Download
5-Methyl-2-(methylthio)-6-propylpyrimidin-4-ol Maybridge_Ro3_Fragment_12_A09 Simulation_1 600.01 Download
6-Methyl-2,3,4,5-tetrahydropyridazin-3-one Maybridge_Ro3_Fragment_12_C06 Simulation_1 600.01 Download
Methyl 4-(3-hydroxy-3-methylbut-1-ynyl)benzoate Maybridge_Ro3_Fragment_12_D03 Simulation_1 600.01 Download
Methyl 3-(4-chloroanilino)propanoate Maybridge_Ro3_Fragment_12_D04 Simulation_1 600.01 Download
4-Methylbenzoic acid Maybridge_Ro3_Fragment_12_F02 Simulation_1 600.01 Download
6-Methyl-2-(4-methylbenzyl)-2,3-dihydropyridazin-3-one Maybridge_Ro3_Fragment_12_G06 Simulation_1 600.01 Download
4-(Methylsulfonyl)benzonitrile Maybridge_Ro3_Fragment_12_H07 Simulation_1 600.01 Download
1-(3-Methylpyrazin-2-yl)ethan-1-one Maybridge_Ro3_Fragment_13_D04 Simulation_1 600.01 Download
[5-Methyl-2-(trifluoromethyl)-3-furyl]methylamine Maybridge_Ro3_Fragment_13_E02 Simulation_1 600.01 Download
(1-Methyl-1H-indol-5-yl)methylamine Maybridge_Ro3_Fragment_13_F03 Simulation_1 600.01 Download
(3-Methyl-3-oxetanyl)methanol Maybridge_Ro3_Fragment_13_F04 Simulation_1 600.01 Download
(5-Methylthien-2-yl)methylamine hydrochloride Maybridge_Ro3_Fragment_13_G03 Simulation_1 600.01 Download
1-Methyl-2-imidazolidinethione Maybridge_Ro3_Fragment_13_G04 Simulation_1 600.01 Download
(2-Methyl-3-furyl)methylamine Maybridge_Ro3_Fragment_13_H05 Simulation_1 600.01 Download
Niacin BMRB bmse000104 Simulation_1 400.13 Download
Nicotine BMRB bmse000105 Simulation_1 400.13 Download
N-acetyl-L-glutamine BMRB bmse000145 Simulation_1 499.84 Download
N-acetyl-L-alanine BMRB bmse000157 Simulation_1 400.13 Download
4-Nitrophenol BMRB bmse000223 Simulation_1 400.13 Download
N-N-dimethylglycine BMRB bmse000241 Simulation_1 400.13 Download
4-Nitrophenyl-phosphate BMRB bmse000264 Simulation_1 400.13 Download
4-Nitrocatechol BMRB bmse000265 Simulation_1 400.13 Download
Nicotinamide BMRB bmse000281 Simulation_1 400.13 Download
N-carbamyl-L-glutamate BMRB bmse000376 Simulation_1 499.84 Download
N-Acetyl-L-glutamic-acid BMRB bmse000382 Simulation_1 499.84 Download
Norepinephrine BMRB bmse000404 Simulation_1 499.84 Download
N-acetyl-L-aspartic-acid BMRB bmse000423 Simulation_1 499.84 Download
Ntau-Methyl-L-histidine BMRB bmse000449 Simulation_1 499.84 Download
N-acetyl-D-Phenyl-alanine BMRB bmse000479 Simulation_1 499.84 Download
1-Naphthaldehyde BMRB bmse000532 Simulation_1 499.84 Download
N-acetylglycine BMRB bmse000610 Simulation_1 400.13 Download
Nitrobenzene BMRB bmse000676 Simulation_1 499.84 Download
2-Naphthaldehyde BMRB bmse000679 Simulation_1 499.84 Download
N-3-indolylacetyl-L-alanine BMRB bmse000687 Simulation_1 499.84 Download
1-Naphthalenemethanol BMRB bmse000690 Simulation_1 499.84 Download
2-Naphthoic-acid BMRB bmse000693 Simulation_1 499.84 Download
N-acetyl-histidine BMRB bmse000707 Simulation_1 499.84 Download
Nicotinuric-acid BMRB bmse000708 Simulation_1 499.84 Download
N-N-dimethylformamide BMRB bmse000709 Simulation_1 499.84 Download
N-2-furoyl-glycine-methyl-ester BMRB bmse000723 Simulation_1 499.84 Download
N-methylurea BMRB bmse000738 Simulation_1 499.84 Download
N-methyl-L-aspartic-acid BMRB bmse000741 Simulation_1 499.84 Download
Neostigmine BMRB bmse000762 Simulation_1 499.84 Download
N-acetyl-L-lysine BMRB bmse000830 Simulation_1 499.84 Download
Nitrosobenzene BMRB bmse000925 Simulation_1 499.84 Download
N-(4-aminobutyl)acetamide BMRB bmse001133 Simulation_1 499.84 Download
N-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-N-methylamine Maybridge_Ro3_Fragment_01_C10 Simulation_1 600.01 Download
N-methyl-4-(1H-pyrazol-1-ylmethyl)benzylamine Maybridge_Ro3_Fragment_01_E10 Simulation_1 600.01 Download
N-methyl-(3-methoxythien-2-yl)methylamine Maybridge_Ro3_Fragment_01_G10 Simulation_1 600.01 Download
N1-(2,3-dihydro-1H-inden-5-yl)acetamide Maybridge_Ro3_Fragment_02_B10 Simulation_1 600.01 Download
N,N,1,2-tetramethyl-1H-imidazole-4-sulfonamide Maybridge_Ro3_Fragment_02_C05 Simulation_1 600.01 Download
N-(2-methoxyphenyl)thiourea Maybridge_Ro3_Fragment_02_C09 Simulation_1 600.01 Download
N1-(1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide Maybridge_Ro3_Fragment_02_C10 Simulation_1 600.01 Download
N-methyl-N-phenylthiourea Maybridge_Ro3_Fragment_02_D10 Simulation_1 600.01 Download
N-methyl-N-(3-pyridylmethyl)amine Maybridge_Ro3_Fragment_02_E09 Simulation_1 600.01 Download
N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]amine Maybridge_Ro3_Fragment_02_H11 Simulation_1 600.01 Download
N-methyl-N-[(1-methyl-1H-indol-6-yl)methyl]amine Maybridge_Ro3_Fragment_03_D04 Simulation_1 600.01 Download
N-methyl-[6-(2-furyl)pyrid-3-yl]methylamine Maybridge_Ro3_Fragment_03_D06 Simulation_1 600.01 Download
N-methyl-(2-thiomorpholinopyrid-4-yl)methylamine Maybridge_Ro3_Fragment_03_F05 Simulation_1 600.01 Download
N-methyl-(5-pyrid-4-ylthien-2-yl)methylamine Maybridge_Ro3_Fragment_03_G09 Simulation_1 600.01 Download
N-BOC-3-Pyrroline Maybridge_Ro3_Fragment_04_D08 Simulation_1 600.01 Download
N-pyridin-3-ylacetamide Maybridge_Ro3_Fragment_04_F08 Simulation_1 600.01 Download
N1,N1,N8,N8-tetramethylnaphthalene-1,8-diamine Maybridge_Ro3_Fragment_04_G04 Simulation_1 600.01 Download
N1-[3-(ethylamino)-4-methylphenyl]acetamide Maybridge_Ro3_Fragment_05_E07 Simulation_1 600.01 Download
N2-[2-(tert-butylthio)ethyl]thiophene-2-carboxamide Maybridge_Ro3_Fragment_05_G02 Simulation_1 600.01 Download
N-methyl-N-(4-thien-2-ylbenzyl)amine Maybridge_Ro3_Fragment_06_A02 Simulation_1 600.01 Download
N1-(4-cyanophenyl)acetamide Maybridge_Ro3_Fragment_06_C10 Simulation_1 600.01 Download
N-Methylaniline Maybridge_Ro3_Fragment_06_D04 Simulation_1 600.01 Download
N-(1-benzothien-2-ylmethyl)-N-methylamine hydrochloride Maybridge_Ro3_Fragment_06_E02 Simulation_1 600.01 Download
N-Methylbenzothiazole-2-thione Maybridge_Ro3_Fragment_06_E04 Simulation_1 600.01 Download
1-Nitroso-2-naphthol Maybridge_Ro3_Fragment_06_G06 Simulation_1 600.01 Download
N1-[4-(allyloxy)phenyl]acetamide Maybridge_Ro3_Fragment_07_A04 Simulation_1 600.01 Download
N-methyl-N-(3-pyridin-4-ylbenzyl)amine Maybridge_Ro3_Fragment_07_A11 Simulation_1 600.01 Download
N-(4-chlorobenzyl)-N-methylamine Maybridge_Ro3_Fragment_07_F06 Simulation_1 600.01 Download
N-{[5-(2-furyl)thien-2-yl]methyl}-N-methylamine Maybridge_Ro3_Fragment_07_F08 Simulation_1 600.01 Download
N1-(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)acetamide Maybridge_Ro3_Fragment_07_G07 Simulation_1 600.01 Download
N-Benzylethanolamine Maybridge_Ro3_Fragment_08_A08 Simulation_1 600.01 Download
N-methyl-N-(4-pyrimidin-5-ylbenzyl)amine Maybridge_Ro3_Fragment_08_A09 Simulation_1 600.01 Download
N-(4-pyridyl)thiourea Maybridge_Ro3_Fragment_08_E04 Simulation_1 600.01 Download
N-methyl-4-pyrimidin-2-ylbenzylamine Maybridge_Ro3_Fragment_08_F08 Simulation_1 600.01 Download
N-(4-fluorobenzyl)urea Maybridge_Ro3_Fragment_08_H05 Simulation_1 600.01 Download
N-(4-chlorophenethyl)hydrazine-1-carbothioamide Maybridge_Ro3_Fragment_09_B10 Simulation_1 600.01 Download
N-isopropyl-4-(trifluoromethyl)pyrimidin-2-amine Maybridge_Ro3_Fragment_09_C03 Simulation_1 600.01 Download
N-(2,6-dichlorobenzyl)acetamide Maybridge_Ro3_Fragment_09_D06 Simulation_1 600.01 Download
N1-(3-fluorophenyl)hydrazine-1-carbothioamide Maybridge_Ro3_Fragment_09_E02 Simulation_1 600.01 Download
N4-isopropyl-7-methylthieno[3,2-d]pyrimidin-4-amine Maybridge_Ro3_Fragment_09_F06 Simulation_1 600.01 Download
N-{2-[(4-chlorobenzyl)thio]ethyl}-2-furamide Maybridge_Ro3_Fragment_09_F10 Simulation_1 600.01 Download
N2-[2-(4-pyridyl)ethyl]thiophene-2-carboxamide Maybridge_Ro3_Fragment_09_F11 Simulation_1 600.01 Download
N2-phenyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine Maybridge_Ro3_Fragment_09_G04 Simulation_1 600.01 Download
N'-methyl-N,N-diphenylurea Maybridge_Ro3_Fragment_09_G07 Simulation_1 600.01 Download
N1-(2,4-difluorophenyl)acetamide Maybridge_Ro3_Fragment_09_G11 Simulation_1 600.01 Download
N1-(2-cyano-4,6-difluorophenyl)acetamide Maybridge_Ro3_Fragment_09_H11 Simulation_1 600.01 Download
N-(2-thienylmethyl)hydrazine-1-carbothioamide Maybridge_Ro3_Fragment_10_A04 Simulation_1 600.01 Download
N-phenethyl-2-furamide Maybridge_Ro3_Fragment_10_A05 Simulation_1 600.01 Download
N-(4-chlorobenzyl)methanesulfonamide Maybridge_Ro3_Fragment_10_A06 Simulation_1 600.01 Download
N1,N1-diethyl-4-methylbenzene-1-sulfonamide Maybridge_Ro3_Fragment_10_B05 Simulation_1 600.01 Download
N-(4-fluorobenzyl)-2,2-dimethylhydrazine-1-carbothioamide Maybridge_Ro3_Fragment_10_C02 Simulation_1 600.01 Download
N1-(4-methyl-1,3-thiazol-2-yl)acetamide Maybridge_Ro3_Fragment_10_E06 Simulation_1 600.01 Download
N-(2-furylmethyl)thiourea Maybridge_Ro3_Fragment_10_F03 Simulation_1 600.01 Download
N4-(4-fluorophenyl)isonicotinamide Maybridge_Ro3_Fragment_10_F04 Simulation_1 600.01 Download
N1-(2-thienylmethyl)benzene-1-sulfonamide Maybridge_Ro3_Fragment_10_G04 Simulation_1 600.01 Download
N-(2-furylmethyl)-N'-isobutylthiourea Maybridge_Ro3_Fragment_10_G11 Simulation_1 600.01 Download
N1,N1,4-trimethylbenzene-1-sulfonamide Maybridge_Ro3_Fragment_10_H02 Simulation_1 600.01 Download
N-(4-chlorophenyl)methanesulfonamide Maybridge_Ro3_Fragment_10_H04 Simulation_1 600.01 Download
N-(4-fluorobenzyl)-4-hydroxybutanamide Maybridge_Ro3_Fragment_10_H05 Simulation_1 600.01 Download
N-{[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl}-N-methylamine Maybridge_Ro3_Fragment_11_A08 Simulation_1 600.01 Download
N-(1H-indol-3-ylmethyl)-N,N-dimethylamine Maybridge_Ro3_Fragment_11_B03 Simulation_1 600.01 Download
N1,N1-diethyl-2-(4-pyridyl)ethan-1-amine Maybridge_Ro3_Fragment_11_B10 Simulation_1 600.01 Download
N,N-dimethyl-N'-phenylthiourea Maybridge_Ro3_Fragment_11_C02 Simulation_1 600.01 Download
N4-(2-chloro-6-methylphenyl)-4-morpholinecarbothioamide Maybridge_Ro3_Fragment_11_G04 Simulation_1 600.01 Download
N3-ethyl-2,5-dichlorothiophene-3-sulfonamide Maybridge_Ro3_Fragment_11_H06 Simulation_1 600.01 Download
N1-(2,6-diethylphenyl)hydrazine-1-carbothioamide Maybridge_Ro3_Fragment_12_B09 Simulation_1 600.01 Download
N1-(2-oxopropyl)-2-phenylacetamide Maybridge_Ro3_Fragment_12_C04 Simulation_1 600.01 Download
N1-(1,3-thiazolan-2-yliden)-2-ethoxyaniline Maybridge_Ro3_Fragment_12_C09 Simulation_1 600.01 Download
N'-(2,3-dichlorophenyl)-N,N-dimethylurea Maybridge_Ro3_Fragment_12_C11 Simulation_1 600.01 Download
N1-(3-chloro-4-fluorophenyl)-2-(methylthio)acetamide Maybridge_Ro3_Fragment_12_D07 Simulation_1 600.01 Download
N-(3,4-dichlorophenyl)acetamide Maybridge_Ro3_Fragment_12_D08 Simulation_1 600.01 Download
N,N-di(4-methoxybenzyl)amine Maybridge_Ro3_Fragment_12_E04 Simulation_1 600.01 Download
N-(2-chlorophenyl)hydrazine-1-carbothioamide Maybridge_Ro3_Fragment_12_E07 Simulation_1 600.01 Download
N-(5-chloro-2-methoxyphenyl)thiourea Maybridge_Ro3_Fragment_12_E09 Simulation_1 600.01 Download
N1-[2-(4-pyridyl)ethyl]-3,4-dichlorobenzamide Maybridge_Ro3_Fragment_12_F04 Simulation_1 600.01 Download
N-benzyl-N'-methyl-N-(pyridin-3-ylmethyl)thiourea Maybridge_Ro3_Fragment_12_F08 Simulation_1 600.01 Download
N1,N1-dimethyl-4-(tert-butyl)benzamide Maybridge_Ro3_Fragment_12_G03 Simulation_1 600.01 Download
N-(3-chloro-4-fluorophenyl)thiourea Maybridge_Ro3_Fragment_12_H08 Simulation_1 600.01 Download
N1-phenethylhydrazine-1-carbothioamide Maybridge_Ro3_Fragment_13_A02 Simulation_1 600.01 Download
O-succinyl-L-homoserine BMRB bmse000058 Simulation_1 400.13 Download
Orotate BMRB bmse000283 Simulation_1 400.13 Download
O-Phospho-L-serine BMRB bmse000399 Simulation_1 499.84 Download
O-Cresol BMRB bmse000433 Simulation_1 499.84 Download
O-xylene BMRB bmse000526 Simulation_1 499.84 Download
O-tolualdehyde BMRB bmse000556 Simulation_1 499.84 Download
O-toluic-acid BMRB bmse000557 Simulation_1 499.84 Download
O-phospho-DL-threonine BMRB bmse000631 Simulation_1 499.84 Download
O-O-diethyl-thiophosphate BMRB bmse000653 Simulation_1 499.84 Download
Octamethylcyclotetrasiloxane BMRB bmse000765 Simulation_1 499.84 Download
Orthanilic-acid BMRB bmse000766 Simulation_1 499.84 Download
3-[2-Oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanethioamide Maybridge_Ro3_Fragment_05_B03 Simulation_1 600.01 Download
3-[2-Oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanenitrile Maybridge_Ro3_Fragment_05_F07 Simulation_1 600.01 Download
Phosphoenolpyruvic-acid BMRB bmse000107 Simulation_1 400.13 Download
Prephenic-acid BMRB bmse000108 Simulation_1 400.13 Download
Putrescine BMRB bmse000109 Simulation_1 499.84 Download
Pyridoxal BMRB bmse000110 Simulation_1 400.13 Download
Pyridoxal-5-phosphate BMRB bmse000111 Simulation_1 400.13 Download
Pyruvic-acid BMRB bmse000112 Simulation_1 499.84 Download
Pyridoxamine BMRB bmse000130 Simulation_1 400.13 Download
Pyridoxamine-5-phosphate BMRB bmse000131 Simulation_1 400.13 Download
Propionic-acid BMRB bmse000179 Simulation_1 400.13 Download
Phenylacetic-acid BMRB bmse000220 Simulation_1 400.13 Download
Pantothenate BMRB bmse000287 Simulation_1 400.13 Download
Pyridoxine BMRB bmse000288 Simulation_1 400.13 Download
Phenol BMRB bmse000290 Simulation_1 400.13 Download
1-2-Propanediol BMRB bmse000302 Simulation_1 499.84 Download
1-3-Propanediol BMRB bmse000303 Simulation_1 499.84 Download
Pimelic-acid BMRB bmse000354 Simulation_1 499.84 Download
P-Anisic-acid BMRB bmse000356 Simulation_1 499.84 Download
2-Propyn-1-ol BMRB bmse000363 Simulation_1 499.84 Download
Phenethylamine BMRB bmse000377 Simulation_1 499.84 Download
Pyrocatechol BMRB bmse000385 Simulation_1 499.84 Download
Phthalic-acid BMRB bmse000391 Simulation_1 499.84 Download
P-Toluic-acid BMRB bmse000414 Simulation_1 499.84 Download
Phosphonoacetic acid BMRB bmse000418 Simulation_1 499.84 Download
Pyridine BMRB bmse000432 Simulation_1 499.84 Download
Propanol BMRB bmse000446 Simulation_1 499.84 Download
Purine BMRB bmse000454 Simulation_1 499.84 Download
P-Cresol BMRB bmse000458 Simulation_1 499.84 Download
Phthalaldehydic-acid BMRB bmse000465 Simulation_1 499.84 Download
Phenyl-acetate BMRB bmse000481 Simulation_1 499.84 Download
P-cymene BMRB bmse000503 Simulation_1 400.13 Download
P-tolualdehyde BMRB bmse000527 Simulation_1 499.84 Download
Phenanthrene BMRB bmse000560 Simulation_1 499.84 Download
P-coumaric-acid BMRB bmse000591 Simulation_1 499.84 Download
P-coumaryl-alcohol BMRB bmse000592 Simulation_1 499.84 Download
P-hydroxyacetophenone BMRB bmse000593 Simulation_1 499.84 Download
P-coumaraldehyde BMRB bmse000611 Simulation_1 499.84 Download
2-Phenylbutyric-acid BMRB bmse000617 Simulation_1 499.84 Download
3-Pyridine-aldoxime BMRB bmse000621 Simulation_1 499.84 Download
3-Pyridinecarbonitrile BMRB bmse000622 Simulation_1 499.84 Download
Phosphonoacetic acid BMRB bmse000637 Simulation_1 499.84 Download
Phenylacetylglycine BMRB bmse000658 Simulation_1 499.84 Download
2-Phenylethanol BMRB bmse000659 Simulation_1 499.84 Download
Phosphonoacetic-acid BMRB bmse000660 Simulation_1 499.84 Download
P-hydroxyacetophenone BMRB bmse000670 Simulation_1 499.84 Download
4-Phenylbutyric-acid BMRB bmse000701 Simulation_1 499.84 Download
P-fluorobenzoic-acid BMRB bmse000739 Simulation_1 499.84 Download
Phenoxyacetic-acid BMRB bmse000742 Simulation_1 499.84 Download
Phenylglyoxylic-acid BMRB bmse000743 Simulation_1 499.84 Download
Precocene-1 BMRB bmse000754 Simulation_1 499.84 Download
Pyromellitic-acid BMRB bmse000771 Simulation_1 499.84 Download
P-xylene BMRB bmse000834 Simulation_1 499.84 Download
Phthalic-acid-diethyl-ester BMRB bmse000846 Simulation_1 499.84 Download
Putrescine (1,4 diaminobutane) BMRB bmse000862 Simulation_1 600.13 Download
4-Pyridoxic-acid BMRB bmse000930 Simulation_1 499.84 Download
PENTYL BENZOATE BMRB bmse001104 Simulation_1 499.84 Download
5-Phenylpentanoic acid BMRB bmse001166 Simulation_1 499.84 Download
2-Prop-2-enylphenol BMRB bmse001195 Simulation_1 499.84 Download
(4-Pyrid-4-ylphenyl)methanol Maybridge_Ro3_Fragment_01_D08 Simulation_1 600.01 Download
2-Piperazin-1-ylaniline Maybridge_Ro3_Fragment_01_E09 Simulation_1 600.01 Download
5-Phenylthiophene-2-carboxylic acid Maybridge_Ro3_Fragment_01_H05 Simulation_1 600.01 Download
(2-Piperidino-3-pyridinyl)methanol Maybridge_Ro3_Fragment_02_B04 Simulation_1 600.01 Download
1-[(Phenylthio)acetyl]piperidine Maybridge_Ro3_Fragment_02_B05 Simulation_1 600.01 Download
4-Phenyl-1H-imidazole Maybridge_Ro3_Fragment_02_D08 Simulation_1 600.01 Download
4-(Pyridin-2-yloxy)benzonitrile Maybridge_Ro3_Fragment_03_B05 Simulation_1 600.01 Download
6-Phenylpyrid-3-ylamine Maybridge_Ro3_Fragment_03_D02 Simulation_1 600.01 Download
4-Piperidinobenzoic acid Maybridge_Ro3_Fragment_03_D03 Simulation_1 600.01 Download
2-Pyrrolidin-1-ylisonicotinonitrile Maybridge_Ro3_Fragment_03_D05 Simulation_1 600.01 Download
5-Propyl-1H-pyrazol-3-ylamine Maybridge_Ro3_Fragment_03_D11 Simulation_1 600.01 Download
(2-Pyrrolidin-1-ylphenyl)methylamine Maybridge_Ro3_Fragment_03_E04 Simulation_1 600.01 Download
3-Pyrid-4-ylbenzoic acid Maybridge_Ro3_Fragment_03_G03 Simulation_1 600.01 Download
3-Pyrimidin-2-ylaniline Maybridge_Ro3_Fragment_03_G06 Simulation_1 600.01 Download
4-(Phenoxymethyl)benzoic acid Maybridge_Ro3_Fragment_03_H08 Simulation_1 600.01 Download
2-{5-[2-(Phenylthio)acetyl]-2-thienyl}acetic acid Maybridge_Ro3_Fragment_04_E05 Simulation_1 600.01 Download
Pyrrolidine-2-thione Maybridge_Ro3_Fragment_04_H08 Simulation_1 600.01 Download
2-Pyrrolidin-1-yl-1,3-thiazole Maybridge_Ro3_Fragment_04_H09 Simulation_1 600.01 Download
2-Phenoxyacetamide Maybridge_Ro3_Fragment_05_C03 Simulation_1 600.01 Download
2-(Phenylthio)nicotinic acid Maybridge_Ro3_Fragment_05_C09 Simulation_1 600.01 Download
2-Propylphenol Maybridge_Ro3_Fragment_05_D05 Simulation_1 600.01 Download
4-Propoxybenzonitrile Maybridge_Ro3_Fragment_05_H08 Simulation_1 600.01 Download
Phenyl carbamate Maybridge_Ro3_Fragment_06_A05 Simulation_1 600.01 Download
4-Phenylpyridine Maybridge_Ro3_Fragment_06_B05 Simulation_1 600.01 Download
2-Pyridinylmethanol Maybridge_Ro3_Fragment_06_C02 Simulation_1 600.01 Download
Phenyl sulfone Maybridge_Ro3_Fragment_06_C05 Simulation_1 600.01 Download
Phenylurea Maybridge_Ro3_Fragment_06_D05 Simulation_1 600.01 Download
Piperazine-2-one Maybridge_Ro3_Fragment_06_E03 Simulation_1 600.01 Download
Phthalide Maybridge_Ro3_Fragment_06_E05 Simulation_1 600.01 Download
(R)-Phenyl superquat Maybridge_Ro3_Fragment_06_E11 Simulation_1 600.01 Download
Pyrrole-2-carboxylic acid Maybridge_Ro3_Fragment_06_F05 Simulation_1 600.01 Download
2-(3-Pyridyl)ethan-1-ol Maybridge_Ro3_Fragment_07_A07 Simulation_1 600.01 Download
(2-Pyridin-3-yl-1,3-thiazol-4-yl)methanol Maybridge_Ro3_Fragment_07_A10 Simulation_1 600.01 Download
3-Piperidinobenzoic acid Maybridge_Ro3_Fragment_07_B07 Simulation_1 600.01 Download
4-Pyridin-3-ylaniline Maybridge_Ro3_Fragment_07_C07 Simulation_1 600.01 Download
5-Phenyl-1,3-oxazole Maybridge_Ro3_Fragment_07_D11 Simulation_1 600.01 Download
3-Pyridin-4-ylaniline Maybridge_Ro3_Fragment_07_E07 Simulation_1 600.01 Download
3-Piperidin-1-ylpyridine-2-carbonitrile Maybridge_Ro3_Fragment_07_E08 Simulation_1 600.01 Download
4-Pyrid-3-ylbenzoic acid Maybridge_Ro3_Fragment_07_F07 Simulation_1 600.01 Download
(5-Phenylisoxazol-3-yl)methanol Maybridge_Ro3_Fragment_07_F09 Simulation_1 600.01 Download
4-Phenoxybenzoic acid Maybridge_Ro3_Fragment_07_H02 Simulation_1 600.01 Download
Pyrazine-2-carbonitrile Maybridge_Ro3_Fragment_08_B04 Simulation_1 600.01 Download
(4-Pyrimidin-5-ylphenyl)methanol Maybridge_Ro3_Fragment_08_E02 Simulation_1 600.01 Download
Pyrrolidine-1-carbonitrile Maybridge_Ro3_Fragment_08_E03 Simulation_1 600.01 Download
(3-Pyrrolidin-1-ylphenyl)methylamine Maybridge_Ro3_Fragment_08_E08 Simulation_1 600.01 Download
1-(Piperidinomethyl)-1H-benzo[d]imidazole Maybridge_Ro3_Fragment_09_H06 Simulation_1 600.01 Download
Phenyl thiophene-2-carboxylate Maybridge_Ro3_Fragment_10_B07 Simulation_1 600.01 Download
[6-(1-Pyrrolidinyl)-3-pyridinyl]methanol Maybridge_Ro3_Fragment_10_B08 Simulation_1 600.01 Download
4-[2-(Phenylsulfonyl)ethyl]thiomorpholine Maybridge_Ro3_Fragment_10_B11 Simulation_1 600.01 Download
2-Phenyl-2-(1H-pyrrol-1-yl)acetic acid Maybridge_Ro3_Fragment_10_G03 Simulation_1 600.01 Download
6-Phenyl-2,3,4,5-tetrahydropyridazin-3-one Maybridge_Ro3_Fragment_11_A07 Simulation_1 600.01 Download
1-(4-Phenylpiperazino)ethan-1-one Maybridge_Ro3_Fragment_11_G03 Simulation_1 600.01 Download
4-Phenoxyphenol Maybridge_Ro3_Fragment_11_H11 Simulation_1 600.01 Download
2-(Pyridin-2-ylsulfinyl)acetonitrile Maybridge_Ro3_Fragment_12_G04 Simulation_1 600.01 Download
2-(Phenethylthio)acetic acid Maybridge_Ro3_Fragment_12_G08 Simulation_1 600.01 Download
6-Phenoxynicotinonitrile Maybridge_Ro3_Fragment_12_H09 Simulation_1 600.01 Download
(S)-3-Phenoxypropane-1,2-diol Maybridge_Ro3_Fragment_13_A05 Simulation_1 600.01 Download
Quinaldic-acid BMRB bmse000417 Simulation_1 499.84 Download
6-Quinoxalinamine Maybridge_Ro3_Fragment_01_B06 Simulation_1 600.01 Download
Quinolin-2-amine Maybridge_Ro3_Fragment_01_H03 Simulation_1 600.01 Download
Quinazoline Maybridge_Ro3_Fragment_06_A07 Simulation_1 600.01 Download
Quinoxaline Maybridge_Ro3_Fragment_06_G05 Simulation_1 600.01 Download
Quinaldine Maybridge_Ro3_Fragment_08_H07 Simulation_1 600.01 Download
R-Lactate BMRB bmse000269 Simulation_1 400.13 Download
R-Pantolactone BMRB bmse000381 Simulation_1 499.84 Download
Resorcinol BMRB bmse000415 Simulation_1 499.84 Download
R-Citramalic-acid BMRB bmse000428 Simulation_1 499.84 Download
R-(+)-2-Pyrrolidinone-5-carboxylate BMRB bmse000483 Simulation_1 499.84 Download
Rosmarinic-acid BMRB bmse000648 Simulation_1 400.13 Download
Rhodanine BMRB bmse000840 Simulation_1 499.84 Download
R-(+)-2-Pyrrolidinone-5-carboxylate BMRB bmse000878 Simulation_1 600.13 Download
(4R,5S)-(+)-4-Methyl-5-phenyl-2-oxazolidinone Maybridge_Ro3_Fragment_06_D11 Simulation_1 600.01 Download
Scyllo-inositol BMRB bmse000113 Simulation_1 400.13 Download
Shikimic-acid BMRB bmse000114 Simulation_1 400.13 Download
Succinic acid disodium salt BMRB bmse000118 Simulation_1 400.13 Download
Sucrose BMRB bmse000119 Simulation_1 600.13 Download
Sarcosine BMRB bmse000160 Simulation_1 400.13 Download
Succinic-acid BMRB bmse000183 Simulation_1 499.84 Download
Salicylate BMRB bmse000252 Simulation_1 400.13 Download
Selenomethionine BMRB bmse000291 Simulation_1 400.13 Download
Sinapic-acid BMRB bmse000318 Simulation_1 499.84 Download
Suberic-acid BMRB bmse000378 Simulation_1 499.84 Download
Sinapinic-acid BMRB bmse000594 Simulation_1 499.84 Download
Syringaldehyde BMRB bmse000595 Simulation_1 499.84 Download
Sinapaldehyde BMRB bmse000606 Simulation_1 499.84 Download
Syringic-acid BMRB bmse000607 Simulation_1 499.84 Download
Sulfoacetic-acid BMRB bmse000632 Simulation_1 499.84 Download
Salicylaldehyde BMRB bmse000677 Simulation_1 499.84 Download
Sec-butylbenzene BMRB bmse000725 Simulation_1 499.84 Download
Sulfanilic-acid BMRB bmse000726 Simulation_1 499.84 Download
Serotonin BMRB bmse000757 Simulation_1 499.84 Download
Saligenin BMRB bmse000768 Simulation_1 499.84 Download
Salicylhydroxamic-acid BMRB bmse000772 Simulation_1 499.84 Download
Succinic acid BMRB bmse000968 Simulation_1 600.13 Download
Scopoletin BMRB bmse001129 Simulation_1 499.84 Download
2-(Styrylthio)acetic acid Maybridge_Ro3_Fragment_05_A10 Simulation_1 600.01 Download
3-(Styrylthio)propanoic acid Maybridge_Ro3_Fragment_07_G11 Simulation_1 600.01 Download
Trans-3-hydroxycinnamic-acid BMRB bmse000093 Simulation_1 400.13 Download
Taurine BMRB bmse000120 Simulation_1 499.84 Download
Trans-4-hydroxy-L-proline BMRB bmse000123 Simulation_1 499.84 Download
Trans-Cinnamic acid BMRB bmse000124 Simulation_1 400.13 Download
Trigonelline BMRB bmse000152 Simulation_1 400.13 Download
Trimethyl phosphonoacetate BMRB bmse000156 Simulation_1 400.13 Download
Tryptamine BMRB bmse000207 Simulation_1 400.13 Download
Trimethylamine BMRB bmse000224 Simulation_1 400.13 Download
Tyramine BMRB bmse000243 Simulation_1 499.84 Download
Thymidine BMRB bmse000244 Simulation_1 400.13 Download
Thiamin BMRB bmse000274 Simulation_1 400.13 Download
Trans-2-Hydroxycinnamic-acid BMRB bmse000347 Simulation_1 499.84 Download
Triethanolamine BMRB bmse000379 Simulation_1 499.84 Download
Tropic-acid BMRB bmse000413 Simulation_1 499.84 Download
Trimethylamine-N-oxide BMRB bmse000426 Simulation_1 499.84 Download
Trans-trans-Muconic-acid BMRB bmse000463 Simulation_1 499.84 Download
Tetrabromobisphenol-A BMRB bmse000567 Simulation_1 499.84 Download
2-4-5-Trichlorophenoxyacetic-acid BMRB bmse000640 Simulation_1 400.13 Download
2-4-6-Trichlorophenol BMRB bmse000678 Simulation_1 499.84 Download
Thiamine-monophosphate BMRB bmse000699 Simulation_1 499.84 Download
Trans-2-3-dimethylacrylic-acid BMRB bmse000727 Simulation_1 499.84 Download
Triethylenetetramine BMRB bmse000773 Simulation_1 499.84 Download
Trimethyl Phosphate BMRB bmse000774 Simulation_1 499.84 Download
Tributyl-phosphate BMRB bmse000777 Simulation_1 499.84 Download
Tetramethylammonium BMRB bmse000780 Simulation_1 499.84 Download
Thioacetamide BMRB bmse000781 Simulation_1 499.84 Download
1-2-4-Trichlorobenzene BMRB bmse000841 Simulation_1 499.84 Download
2-Thiophenecarboxylic-acid BMRB bmse000848 Simulation_1 499.84 Download
Taurine BMRB bmse000863 Simulation_1 600.13 Download
Tyramine BMRB bmse000870 Simulation_1 600.13 Download
Thiram BMRB bmse000928 Simulation_1 499.84 Download
5,10,15,20-Tetraphenyl-21H,23H-porphine zinc BMRB bmse001106 Simulation_1 499.84 Download
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)chromen-4-one BMRB bmse001167 Simulation_1 499.84 Download
2-(2-Thienyl)-1,3-thiazole-4-carboxylic acid Maybridge_Ro3_Fragment_01_A06 Simulation_1 600.01 Download
1,2,3,4-Tetrahydroisoquinoline hydrochloride Maybridge_Ro3_Fragment_01_C03 Simulation_1 600.01 Download
(5-Thien-2-yl-1H-pyrazol-3-yl)methanol Maybridge_Ro3_Fragment_01_C09 Simulation_1 600.01 Download
1,3,5-Trimethyl-1H-pyrazole Maybridge_Ro3_Fragment_01_D11 Simulation_1 600.01 Download
3-[5-(Trifluoromethyl)-1H-benzo[d]imidazol-2-yl]propan-1-ol Maybridge_Ro3_Fragment_01_F02 Simulation_1 600.01 Download
4,5,6,7-Tetrahydro-benzo[c]thiophene-1-carboxylic acid Maybridge_Ro3_Fragment_01_H06 Simulation_1 600.01 Download
4-(Thien-2-ylmethyl)benzoic acid Maybridge_Ro3_Fragment_01_H10 Simulation_1 600.01 Download
4-(2-Thienylmethyl)-1lambda~6~,4-thiazinane-1,1-dione Maybridge_Ro3_Fragment_01_H11 Simulation_1 600.01 Download
4-(Trifluoromethyl)pyridine-3-carbothioamide Maybridge_Ro3_Fragment_02_A09 Simulation_1 600.01 Download
6-(2,2,2-Trifluoroethoxy)pyridine-3-carbothioamide Maybridge_Ro3_Fragment_02_B09 Simulation_1 600.01 Download
[2-(Trifluoromethyl)phenyl]methanol Maybridge_Ro3_Fragment_02_C07 Simulation_1 600.01 Download
2-{[5-(Trifluoromethyl)-2-pyridyl]oxy}acetonitrile Maybridge_Ro3_Fragment_02_D02 Simulation_1 600.01 Download
5-(Trifluoromethyl)-1,2-benzisoxazol-3-ylamine Maybridge_Ro3_Fragment_02_D05 Simulation_1 600.01 Download
1-{2-[4-(Trifluoromethyl)phenyl]-1,3-thiazol-4-yl}ethan-1-one Maybridge_Ro3_Fragment_02_F08 Simulation_1 600.01 Download
Thieno[3,2-b]thiophene-2-carboxylic acid Maybridge_Ro3_Fragment_02_G07 Simulation_1 600.01 Download
[4-(1,3-Thiazol-2-yl)phenyl]methanol Maybridge_Ro3_Fragment_03_B04 Simulation_1 600.01 Download
{4-[5-(Trifluoromethyl)pyrid-2-yl]phenyl}methylamine Maybridge_Ro3_Fragment_03_B06 Simulation_1 600.01 Download
(2-Thien-2-ylpyrimidin-5-yl)methanol Maybridge_Ro3_Fragment_03_C09 Simulation_1 600.01 Download
1-(Trifluoromethyl)cyclopentane-1-carboxylic acid Maybridge_Ro3_Fragment_03_C11 Simulation_1 600.01 Download
(2-Thiomorpholinopyrid-4-yl)methanol Maybridge_Ro3_Fragment_03_E05 Simulation_1 600.01 Download
[5-(2-Thienyl)-3-isoxazolyl]methanol Maybridge_Ro3_Fragment_03_F02 Simulation_1 600.01 Download
5-(2-Thienyl)-1,3-oxazole Maybridge_Ro3_Fragment_04_C07 Simulation_1 600.01 Download
2-(2-Thienylsulfonyl)acetonitrile Maybridge_Ro3_Fragment_04_D05 Simulation_1 600.01 Download
[4-(Thien-2-ylmethyl)phenyl]methanol Maybridge_Ro3_Fragment_04_F10 Simulation_1 600.01 Download
Tert-butyl 2-chloro-1,3-thiazole-5-carboxylate Maybridge_Ro3_Fragment_04_G02 Simulation_1 600.01 Download
1-[6-(Trifluoromethyl)pyridin-2-yl]piperazine Maybridge_Ro3_Fragment_04_H03 Simulation_1 600.01 Download
4-(1,2,3-Thiadiazol-4-yl)benzylamine hydrochloride Maybridge_Ro3_Fragment_04_H06 Simulation_1 600.01 Download
4-[4-(Trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine Maybridge_Ro3_Fragment_05_B07 Simulation_1 600.01 Download
3-(Trifluoromethyl)phenol Maybridge_Ro3_Fragment_05_B10 Simulation_1 600.01 Download
2-{[4-(Trifluoromethyl)-2-pyridyl]oxy}ethan-1-ol Maybridge_Ro3_Fragment_05_C02 Simulation_1 600.01 Download
2-(Trifluoromethoxy)terephthalonitrile Maybridge_Ro3_Fragment_05_C06 Simulation_1 600.01 Download
2-(Trifluoromethoxy)benzoic acid Maybridge_Ro3_Fragment_05_G09 Simulation_1 600.01 Download
Tert-butyl 3-aminobenzoate Maybridge_Ro3_Fragment_05_H05 Simulation_1 600.01 Download
4-(Tert-butyl)-1,3-thiazol-2-amine Maybridge_Ro3_Fragment_05_H10 Simulation_1 600.01 Download
4-(Trifluoromethyl)benzyl alcohol Maybridge_Ro3_Fragment_06_B09 Simulation_1 600.01 Download
Thieno[2,3-b]pyridine-2-carboxylic acid Maybridge_Ro3_Fragment_06_D02 Simulation_1 600.01 Download
4-(Trifluoromethoxy)phenylacetonitrile Maybridge_Ro3_Fragment_07_C04 Simulation_1 600.01 Download
4-(Trifluoromethyl)nicotinonitrile Maybridge_Ro3_Fragment_07_C11 Simulation_1 600.01 Download
1,3,5-Trimethyl-1H-pyrazol-4-amine Maybridge_Ro3_Fragment_07_D07 Simulation_1 600.01 Download
2-(2-Thienylsulfonyl)ethanethioamide Maybridge_Ro3_Fragment_07_E11 Simulation_1 600.01 Download
2-(2-Thienyl)ethanol Maybridge_Ro3_Fragment_07_F03 Simulation_1 600.01 Download
[2-(2-Thienyl)-1,3-thiazol-4-yl]methylamine Maybridge_Ro3_Fragment_07_G06 Simulation_1 600.01 Download
3-Thien-3-ylbenzoic acid Maybridge_Ro3_Fragment_07_H08 Simulation_1 600.01 Download
3-(Trifluoromethyl)-1H-pyrazole Maybridge_Ro3_Fragment_08_C03 Simulation_1 600.01 Download
2-[4-(Trifluoromethoxy)phenyl]acetic acid Maybridge_Ro3_Fragment_08_D06 Simulation_1 600.01 Download
3-(Tert-butyl)-4,5-dihydro-1H-pyrazol-5-one Maybridge_Ro3_Fragment_09_A02 Simulation_1 600.01 Download
3-(Tert-butyl)-1-methyl-4,5-dihydro-1H-pyrazol-5-one Maybridge_Ro3_Fragment_09_A04 Simulation_1 600.01 Download
3-(2-Thienyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-5-ol Maybridge_Ro3_Fragment_09_A08 Simulation_1 600.01 Download
1-{[5-(Trifluoromethyl)-2-pyridyl]thio}acetone Maybridge_Ro3_Fragment_09_B04 Simulation_1 600.01 Download
4,7,8-Trimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one Maybridge_Ro3_Fragment_09_D11 Simulation_1 600.01 Download
5-(Trifluoromethyl)-1H-1,2,3-benzotriazole Maybridge_Ro3_Fragment_09_E09 Simulation_1 600.01 Download
1-{[3-(Trifluoromethyl)phenyl]sulfonyl}pyrrolidine Maybridge_Ro3_Fragment_10_A11 Simulation_1 600.01 Download
[4-(Trifluoromethoxy)phenyl]methanol Maybridge_Ro3_Fragment_10_B09 Simulation_1 600.01 Download
2-[3-(Trifluoromethyl)phenyl]isothiazol-3(2H)-one Maybridge_Ro3_Fragment_10_G09 Simulation_1 600.01 Download
2-[3-(Trifluoromethyl)phenoxy]acetonitrile Maybridge_Ro3_Fragment_10_H08 Simulation_1 600.01 Download
3-[3-(Trifluoromethyl)phenyl]-1H-pyrazol-5-ylamine Maybridge_Ro3_Fragment_11_B05 Simulation_1 600.01 Download
5-(Tert-butyl)-2-methyl-3-furoic acid Maybridge_Ro3_Fragment_11_C07 Simulation_1 600.01 Download
1-(2-Thienyl)propan-1-one Maybridge_Ro3_Fragment_11_C11 Simulation_1 600.01 Download
6-(2-Thienyl)-2,3,4,5-tetrahydropyridazin-3-one Maybridge_Ro3_Fragment_11_D03 Simulation_1 600.01 Download
1-[3-(Trifluoromethyl)phenyl]pyrrolidin-2-one Maybridge_Ro3_Fragment_11_D05 Simulation_1 600.01 Download
5-[4-(Trifluoromethyl)anilino]-2,3-dihydro-1,3,4-thiadiazole-2-thione Maybridge_Ro3_Fragment_11_F06 Simulation_1 600.01 Download
4-(Tert-butyl)pyridine Maybridge_Ro3_Fragment_11_F11 Simulation_1 600.01 Download
5-(Tert-butyl)-1,3,5-triazinane-2-thione Maybridge_Ro3_Fragment_11_H04 Simulation_1 600.01 Download
1-{2-[4-(Trifluoromethoxy)phenyl]-1,3-thiazol-4-yl}ethan-1-one Maybridge_Ro3_Fragment_12_B06 Simulation_1 600.01 Download
3,4,6,7-Tetrahydroacridine-1,8(2H,5H)-dione Maybridge_Ro3_Fragment_12_F11 Simulation_1 600.01 Download
5-[(2-Thienylmethyl)amino]-2,3-dihydro-1,3,4-thiadiazole-2-thione Maybridge_Ro3_Fragment_12_H03 Simulation_1 600.01 Download
5-[3-(Trifluoromethyl)phenyl]cyclohexane-1,3-dione Maybridge_Ro3_Fragment_12_H04 Simulation_1 600.01 Download
Thiophene-3-carbothioamide Maybridge_Ro3_Fragment_13_B06 Simulation_1 600.01 Download
2-Thioxotetrahydro-1,3-oxazole Maybridge_Ro3_Fragment_13_D03 Simulation_1 600.01 Download
Uridine BMRB bmse000158 Simulation_1 499.84 Download
Uracil BMRB bmse000187 Simulation_1 499.84 Download
Urocanate BMRB bmse000279 Simulation_1 400.13 Download
UMP BMRB bmse000280 Simulation_1 400.13 Download
3-Ureidopropionic acid BMRB bmse000333 Simulation_1 499.84 Download
Ureidosuccinic-acid BMRB bmse000453 Simulation_1 499.84 Download
3-Ureidopropionic acid BMRB bmse000641 Simulation_1 400.13 Download
Uridine BMRB bmse000864 Simulation_1 600.13 Download
Uracil BMRB bmse000940 Simulation_1 600.13 Download
Vanillin BMRB bmse000343 Simulation_1 499.84 Download
Valeric-acid BMRB bmse000345 Simulation_1 499.84 Download
Vanillic acid BMRB bmse000486 Simulation_1 499.84 Download
Vanillin BMRB bmse000597 Simulation_1 499.84 Download
Vanillic acid BMRB bmse000614 Simulation_1 499.84 Download
Xanthine BMRB bmse000127 Simulation_1 400.13 Download
Xanthosine BMRB bmse000128 Simulation_1 400.13 Download