CAS RN: 23031-36-9
CAS Name: (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxylic acid [(1R)-2-methyl-4-oxo-3-prop-2-ynyl-1-cyclopent-2-enyl] ester
OPENEYE Name: [(1R)-2-methyl-4-oxo-3-prop-2-ynyl-cyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
IUPAC Name: [(1R)-2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SYSTEMATIC NAME: [(1R)-2-methyl-4-oxidanylidene-3-prop-2-ynyl-cyclopent-2-en-1-yl] (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
MOLECULAR FORMULA: C19H24O3
MOLECULAR WEIGHT: 300.39206
SMILES: CC1=C(C(=O)C[C@H]1OC(=O)[C@H]2[C@@H](C2(C)C)C=C(C)C)CC#C
Structure:
CAS RN: 14259-47-3
CAS Name: (2S)-5-hydroxy-2-(4-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one
OPENEYE Name: (2S)-5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one
IUPAC Name: (2S)-5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SYSTEMATIC NAME: (2S)-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-2,3-dihydrochromen-4-one
MOLECULAR FORMULA: C28H34O14
MOLECULAR WEIGHT: 594.56116
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
Structure:
CAS RN: 87860-39-7
CAS Name: sodium [(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate
OPENEYE Name: sodium [(1R,3R,4Z,6Z,8E)-3,10-dihydroxy-1-[(E,1R)-1-hydroxy-1-methyl-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]allyl]deca-4,6,8-trienyl] hydrogen phosphate
IUPAC Name: sodium [(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate
SYSTEMATIC NAME: sodium [(1E,3R,4R,6R,7Z,9Z,11E)-3-methyl-3,6,13-tris(oxidanyl)-1-[(2R)-6-oxidanylidene-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate
MOLECULAR FORMULA: C19H26NaO9P
MOLECULAR WEIGHT: 452.367871
SMILES: C[C@@](/C=C/[C@H]1CC=CC(=O)O1)([C@@H](C[C@H](/C=C\C=C/C=C/CO)O)OP(=O)(O)[O-])O.[Na+]
Structure:
CAS RN: 81131-70-6
CAS Name: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
OPENEYE Name: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoate
IUPAC Name: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SYSTEMATIC NAME: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-oxidanyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-bis(oxidanyl)heptanoate
MOLECULAR FORMULA: C23H35NaO7
MOLECULAR WEIGHT: 446.50957
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)O.[Na+]
Structure:
CAS RN: 115873-26-2
CAS Name: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
OPENEYE Name: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoate
IUPAC Name: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SYSTEMATIC NAME: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-oxidanyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-bis(oxidanyl)heptanoate
MOLECULAR FORMULA: C23H35NaO7
MOLECULAR WEIGHT: 446.50957
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)O.[Na+]
Structure:
CAS RN: 81131-73-9
CAS Name: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
OPENEYE Name: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoate
IUPAC Name: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SYSTEMATIC NAME: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-oxidanyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-bis(oxidanyl)heptanoate
MOLECULAR FORMULA: C23H35NaO7
MOLECULAR WEIGHT: 446.50957
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)O.[Na+]
Structure:
CAS RN: 85956-24-7
CAS Name: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
OPENEYE Name: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoate
IUPAC Name: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SYSTEMATIC NAME: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-oxidanyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-bis(oxidanyl)heptanoate
MOLECULAR FORMULA: C23H35NaO7
MOLECULAR WEIGHT: 446.50957
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)O.[Na+]
Structure:
CAS RN: 87098-76-8
CAS Name: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
OPENEYE Name: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoate
IUPAC Name: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SYSTEMATIC NAME: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-oxidanyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-bis(oxidanyl)heptanoate
MOLECULAR FORMULA: C23H35NaO7
MOLECULAR WEIGHT: 446.50957
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)O.[Na+]
Structure:
CAS RN: 131780-47-7
CAS Name: 2-oxo-1,4-dihydroquinazoline-3-carboxylic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester hydrochloride
OPENEYE Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1,4-dihydroquinazoline-3-carboxylate hydrochloride
IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-1,4-dihydroquinazoline-3-carboxylate hydrochloride
SYSTEMATIC NAME: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxidanylidene-1,4-dihydroquinazoline-3-carboxylate hydrochloride
MOLECULAR FORMULA: C17H22ClN3O3
MOLECULAR WEIGHT: 351.82788
SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)N3CC4=CC=CC=C4NC3=O.Cl
Structure:
CAS RN: 10212-25-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C9H12ClN3O4
MOLECULAR WEIGHT: 261.66228
SMILES: C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N.Cl
Structure:
CAS RN: 57913-68-5
CAS Name: 2-chloro-N-ethyl-N-[(2-methylphenyl)methyl]ethanamine hydrochloride
OPENEYE Name: 2-chloro-N-ethyl-N-(o-tolylmethyl)ethanamine hydrochloride
IUPAC Name: 2-chloro-N-ethyl-N-[(2-methylphenyl)methyl]ethanamine hydrochloride
SYSTEMATIC NAME: 2-chloranyl-N-ethyl-N-[(2-methylphenyl)methyl]ethanamine hydrochloride
MOLECULAR FORMULA: C12H19Cl2N
MOLECULAR WEIGHT: 248.19196
SMILES: CCN(CCCl)CC1=CC=CC=C1C.Cl
Structure:
CAS RN: 69353-21-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H22BrNO3
MOLECULAR WEIGHT: 368.26548
SMILES: CN1CC[C@@]23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O.Br
Structure:
CAS RN: 155-41-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C18H24BrNO4
MOLECULAR WEIGHT: 398.29146
SMILES: C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]
Structure:
CAS RN: 313-06-4
CAS Name: 3-cyclopentylpropanoic acid [(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
OPENEYE Name: [(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
IUPAC Name: [(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
SYSTEMATIC NAME: [(13S)-13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
MOLECULAR FORMULA: C26H36O3
MOLECULAR WEIGHT: 396.56224
SMILES: C[C@]12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O
Structure:
CAS RN: 936487-67-1
CAS Name: (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[1,4-dioxo-4-[[4-(4-oxo-8-phenyl-1-benzopyran-2-yl)-4-morpholin-4-iumyl]methoxy]butyl]amino]-1-oxopentyl]amino]-1-oxoethyl]amino]-4-oxobutanoic acid acetate
OPENEYE Name: (3S)-4-[[(1S)-1-carboxy-2-hydroxy-ethyl]amino]-3-[[2-[[(2S)-5-guanidino-2-[[4-oxo-4-[[4-(4-oxo-8-phenyl-chromen-2-yl)morpholin-4-ium-4-yl]methoxy]butanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-butanoic acid acetate
IUPAC Name: (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[4-oxo-4-[[4-(4-oxo-8-phenylchromen-2-yl)morpholin-4-ium-4-yl]methoxy]butanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid acetate
SYSTEMATIC NAME: (3S)-3-[2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[4-oxidanylidene-4-[[4-(4-oxidanylidene-8-phenyl-chromen-2-yl)morpholin-4-ium-4-yl]methoxy]butanoyl]amino]pentanoyl]amino]ethanoylamino]-4-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-4-ox
MOLECULAR FORMULA: C41H52N8O16
MOLECULAR WEIGHT: 912.89558
SMILES: CC(=O)[O-].C1COCC[N+]1(COC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4
Structure:
CAS RN: 120066-54-8
CAS Name: 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid; gadolinium(3+)
OPENEYE Name: 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid; gadolinium(3+)
IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid; gadolinium(3+)
SYSTEMATIC NAME: 2-[4,7-bis(2-hydroxy-2-oxoethyl)-10-(2-oxidanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid; gadolinium(3+)
MOLECULAR FORMULA: C17H32GdN4O7+3
MOLECULAR WEIGHT: 561.70858
SMILES: CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O.[Gd+3]
Structure:
CAS RN: 333963-42-1
CAS Name: 7-[(2R,4aR,5R,7aR)-2-[(3S)-1,1-difluoro-3-methylpentyl]-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
OPENEYE Name: 7-[(2R,4aR,5R,7aR)-2-[(3S)-1,1-difluoro-3-methyl-pentyl]-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
IUPAC Name: 7-[(2R,4aR,5R,7aR)-2-[(3S)-1,1-difluoro-3-methylpentyl]-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
SYSTEMATIC NAME: 7-[(2R,4aR,5R,7aR)-2-[(3S)-1,1-bis(fluoranyl)-3-methyl-pentyl]-2-oxidanyl-6-oxidanylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
MOLECULAR FORMULA: C21H34F2O5
MOLECULAR WEIGHT: 404.488466
SMILES: CC[C@H](C)CC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)F
Structure:
CAS RN: 93964-83-1
CAS Name: 3-methylbutanoic acid 1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl ester
OPENEYE Name: 1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl 3-methylbutanoate
IUPAC Name: 1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl 3-methylbutanoate
SYSTEMATIC NAME: 1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl 3-methylbutanoate
MOLECULAR FORMULA: C13H22O2
MOLECULAR WEIGHT: 210.31258
SMILES: CC(C)CC(=O)OC1CCC2C1CCC2
Structure:
CAS RN: 365-07-1
CAS Name: [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl phosphate
OPENEYE Name: [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl phosphate
IUPAC Name: [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
SYSTEMATIC NAME: [(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl phosphate
MOLECULAR FORMULA: C10H13N2O8P-2
MOLECULAR WEIGHT: 320.192581
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])[O-])O
Structure:
CAS RN: 426219-51-4
CAS Name: 6,7-dihydro-5H-imidazo[1,5-a]pyridin-8-one
OPENEYE Name: 6,7-dihydro-5H-imidazo[1,5-a]pyridin-8-one
IUPAC Name: 6,7-dihydro-5H-imidazo[1,5-a]pyridin-8-one
SYSTEMATIC NAME: 6,7-dihydro-5H-imidazo[1,5-a]pyridin-8-one
MOLECULAR FORMULA: C7H8N2O
MOLECULAR WEIGHT: 136.15122
SMILES: C1CC(=O)C2=CN=CN2C1
Structure:
CAS RN: 2105-96-6
CAS Name: 4-fluoro-3-nitrophenol
OPENEYE Name: 4-fluoro-3-nitro-phenol
IUPAC Name: 4-fluoro-3-nitrophenol
SYSTEMATIC NAME: 4-fluoranyl-3-nitro-phenol
MOLECULAR FORMULA: C6H4FNO3
MOLECULAR WEIGHT: 157.099263
SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])F
Structure:
CAS RN: 946007-61-0
CAS Name: 3-cyano-4-phenylmethoxybenzoic acid
OPENEYE Name: 4-benzyloxy-3-cyano-benzoic acid
IUPAC Name: 3-cyano-4-phenylmethoxybenzoic acid
SYSTEMATIC NAME: 3-cyano-4-phenylmethoxy-benzoic acid
MOLECULAR FORMULA: C15H11NO3
MOLECULAR WEIGHT: 253.25274
SMILES: C1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)O)C#N
Structure:
CAS RN: 57184-50-6
CAS Name: 1-(2,2-dimethylpropyl)piperazine
OPENEYE Name: 1-(2,2-dimethylpropyl)piperazine
IUPAC Name: 1-(2,2-dimethylpropyl)piperazine
SYSTEMATIC NAME: 1-(2,2-dimethylpropyl)piperazine
MOLECULAR FORMULA: C9H20N2
MOLECULAR WEIGHT: 156.2685
SMILES: CC(C)(C)CN1CCNCC1
Structure:
CAS RN: 566158-47-2
CAS Name: 4-(5-bromo-3-methyl-2-pyridinyl)morpholine
OPENEYE Name: 4-(5-bromo-3-methyl-2-pyridyl)morpholine
IUPAC Name: 4-(5-bromo-3-methylpyridin-2-yl)morpholine
SYSTEMATIC NAME: 4-(5-bromanyl-3-methyl-pyridin-2-yl)morpholine
MOLECULAR FORMULA: C10H13BrN2O
MOLECULAR WEIGHT: 257.12702
SMILES: CC1=CC(=CN=C1N2CCOCC2)Br
Structure:
CAS RN: 779345-37-8
CAS Name: 5-fluoro-2-nitropyridine
OPENEYE Name: 5-fluoro-2-nitro-pyridine
IUPAC Name: 5-fluoro-2-nitropyridine
SYSTEMATIC NAME: 5-fluoranyl-2-nitro-pyridine
MOLECULAR FORMULA: C5H3FN2O2
MOLECULAR WEIGHT: 142.087923
SMILES: C1=CC(=NC=C1F)[N+](=O)[O-]
Structure:
CAS RN: 286946-77-8
CAS Name: 5-bromo-2-chloro-3-pyridinol
OPENEYE Name: 5-bromo-2-chloro-pyridin-3-ol
IUPAC Name: 5-bromo-2-chloropyridin-3-ol
SYSTEMATIC NAME: 5-bromanyl-2-chloranyl-pyridin-3-ol
MOLECULAR FORMULA: C5H3BrClNO
MOLECULAR WEIGHT: 208.44042
SMILES: C1=C(C(=NC=C1Br)Cl)O
Structure:
CAS RN: 602306-29-6
CAS Name: 4-(2-methyl-3-propan-2-yl-4-imidazolyl)-N-(4-methylsulfonylphenyl)-2-pyrimidinamine
OPENEYE Name: 4-(3-isopropyl-2-methyl-imidazol-4-yl)-N-(4-methylsulfonylphenyl)pyrimidin-2-amine
IUPAC Name: 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-methylsulfonylphenyl)pyrimidin-2-amine
SYSTEMATIC NAME: 4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-N-(4-methylsulfonylphenyl)pyrimidin-2-amine
MOLECULAR FORMULA: C18H21N5O2S
MOLECULAR WEIGHT: 371.45664
SMILES: CC1=NC=C(N1C(C)C)C2=NC(=NC=C2)NC3=CC=C(C=C3)S(=O)(=O)C
Structure:
CAS RN: 944275-17-6
CAS Name: 2-iodo-4-thiazolecarboxylic acid
OPENEYE Name: 2-iodothiazole-4-carboxylic acid
IUPAC Name: 2-iodo-1,3-thiazole-4-carboxylic acid
SYSTEMATIC NAME: 2-iodanyl-1,3-thiazole-4-carboxylic acid
MOLECULAR FORMULA: C4H2INO2S
MOLECULAR WEIGHT: 255.03365
SMILES: C1=C(N=C(S1)I)C(=O)O
Structure:
CAS RN: 137234-74-3
CAS Name: 4-chloro-6-ethyl-5-fluoropyrimidine
OPENEYE Name: 4-chloro-6-ethyl-5-fluoro-pyrimidine
IUPAC Name: 4-chloro-6-ethyl-5-fluoropyrimidine
SYSTEMATIC NAME: 4-chloranyl-6-ethyl-5-fluoranyl-pyrimidine
MOLECULAR FORMULA: C6H6ClFN2
MOLECULAR WEIGHT: 160.576643
SMILES: CCC1=C(C(=NC=N1)Cl)F
Structure:
CAS RN: 106092-11-9
CAS Name: (6R)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
OPENEYE Name: (6R)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
IUPAC Name: (6R)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SYSTEMATIC NAME: (6R)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
MOLECULAR FORMULA: C7H11N3S
MOLECULAR WEIGHT: 169.24734
SMILES: C1CC2=C(C[C@@H]1N)SC(=N2)N
Structure:
CAS RN: 93904-52-0
CAS Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl dihydrogen phosphate
OPENEYE Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl dihydrogen phosphate
IUPAC Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl dihydrogen phosphate
SYSTEMATIC NAME: 2-[2-(2-hydroxyethyloxy)ethoxy]ethyl dihydrogen phosphate
MOLECULAR FORMULA: C6H15O7P
MOLECULAR WEIGHT: 230.152861
SMILES: C(COCCOCCOP(=O)(O)O)O
Structure:
CAS RN: 21943-15-7
CAS Name: 3,5-dibromo-1H-pyrazin-2-one
OPENEYE Name: 3,5-dibromo-1H-pyrazin-2-one
IUPAC Name: 3,5-dibromo-1H-pyrazin-2-one
SYSTEMATIC NAME: 3,5-bis(bromanyl)-1H-pyrazin-2-one
MOLECULAR FORMULA: C4H2Br2N2O
MOLECULAR WEIGHT: 253.87948
SMILES: C1=C(N=C(C(=O)N1)Br)Br
Structure:
CAS RN: 886362-19-2
CAS Name: N-[3-(1-aminoethyl)phenyl]carbamic acid tert-butyl ester
OPENEYE Name: tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate
IUPAC Name: tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate
SYSTEMATIC NAME: tert-butyl N-[3-(1-azanylethyl)phenyl]carbamate
MOLECULAR FORMULA: C13H20N2O2
MOLECULAR WEIGHT: 236.3101
SMILES: CC(C1=CC(=CC=C1)NC(=O)OC(C)(C)C)N
Structure:
CAS RN: 180079-59-8
CAS Name: N-[1-(3-aminophenyl)ethyl]carbamic acid tert-butyl ester
OPENEYE Name: tert-butyl N-[1-(3-aminophenyl)ethyl]carbamate
IUPAC Name: tert-butyl N-[1-(3-aminophenyl)ethyl]carbamate
SYSTEMATIC NAME: tert-butyl N-[1-(3-aminophenyl)ethyl]carbamate
MOLECULAR FORMULA: C13H20N2O2
MOLECULAR WEIGHT: 236.3101
SMILES: CC(C1=CC(=CC=C1)N)NC(=O)OC(C)(C)C
Structure:
CAS RN: 912771-40-5
CAS Name: (5-bromo-2-pyrazinyl)thiourea
OPENEYE Name: (5-bromopyrazin-2-yl)thiourea
IUPAC Name: (5-bromopyrazin-2-yl)thiourea
SYSTEMATIC NAME: 1-(5-bromanylpyrazin-2-yl)thiourea
MOLECULAR FORMULA: C5H5BrN4S
MOLECULAR WEIGHT: 233.089
SMILES: C1=C(N=CC(=N1)Br)NC(=S)N
Structure:
CAS RN: 1761-09-7
CAS Name: 2-tert-butylindolizine
OPENEYE Name: 2-tert-butylindolizine
IUPAC Name: 2-tert-butylindolizine
SYSTEMATIC NAME: 2-tert-butylindolizine
MOLECULAR FORMULA: C12H15N
MOLECULAR WEIGHT: 173.2542
SMILES: CC(C)(C)C1=CN2C=CC=CC2=C1
Structure:
CAS RN: 893612-22-1
CAS Name: 5-bromo-3-(1,4-diazepan-1-yl)-2-pyrazinamine
OPENEYE Name: 5-bromo-3-(1,4-diazepan-1-yl)pyrazin-2-amine
IUPAC Name: 5-bromo-3-(1,4-diazepan-1-yl)pyrazin-2-amine
SYSTEMATIC NAME: 5-bromanyl-3-(1,4-diazepan-1-yl)pyrazin-2-amine
MOLECULAR FORMULA: C9H14BrN5
MOLECULAR WEIGHT: 272.14496
SMILES: C1CNCCN(C1)C2=NC(=CN=C2N)Br
Structure:
CAS RN: 117719-17-2
CAS Name: 5-bromo-3-(4-morpholinyl)-2-pyrazinamine
OPENEYE Name: 5-bromo-3-morpholino-pyrazin-2-amine
IUPAC Name: 5-bromo-3-morpholin-4-ylpyrazin-2-amine
SYSTEMATIC NAME: 5-bromanyl-3-morpholin-4-yl-pyrazin-2-amine
MOLECULAR FORMULA: C8H11BrN4O
MOLECULAR WEIGHT: 259.10314
SMILES: C1COCCN1C2=NC(=CN=C2N)Br
Structure:
CAS RN: 893611-72-8
CAS Name: 5-bromo-3-(1-pyrrolidinyl)-2-pyrazinamine
OPENEYE Name: 5-bromo-3-pyrrolidin-1-yl-pyrazin-2-amine
IUPAC Name: 5-bromo-3-pyrrolidin-1-ylpyrazin-2-amine
SYSTEMATIC NAME: 5-bromanyl-3-pyrrolidin-1-yl-pyrazin-2-amine
MOLECULAR FORMULA: C8H11BrN4
MOLECULAR WEIGHT: 243.10374
SMILES: C1CCN(C1)C2=NC(=CN=C2N)Br
Structure:
CAS RN: 893611-67-1
CAS Name: 5-bromo-3-(1-piperazinyl)-2-pyrazinamine
OPENEYE Name: 5-bromo-3-piperazin-1-yl-pyrazin-2-amine
IUPAC Name: 5-bromo-3-piperazin-1-ylpyrazin-2-amine
SYSTEMATIC NAME: 5-bromanyl-3-piperazin-1-yl-pyrazin-2-amine
MOLECULAR FORMULA: C8H12BrN5
MOLECULAR WEIGHT: 258.11838
SMILES: C1CN(CCN1)C2=NC(=CN=C2N)Br
Structure:
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