CAS RN: 126811-31-2
CAS Name: 4,7-dibromo-1H-indole
OPENEYE Name: 4,7-dibromo-1H-indole
IUPAC Name: 4,7-dibromo-1H-indole
SYSTEMATIC NAME: 4,7-bis(bromanyl)-1H-indole
MOLECULAR FORMULA: C8H5Br2N
MOLECULAR WEIGHT: 274.94
SMILES: C1=CC(=C2C(=C1Br)C=CN2)Br
Structure:
CAS RN: 875664-57-6
CAS Name: 4,5-difluoro-2-methylaniline
OPENEYE Name: 4,5-difluoro-2-methyl-aniline
IUPAC Name: 4,5-difluoro-2-methylaniline
SYSTEMATIC NAME: 4,5-bis(fluoranyl)-2-methyl-aniline
MOLECULAR FORMULA: C7H7F2N
MOLECULAR WEIGHT: 143.133986
SMILES: CC1=CC(=C(C=C1N)F)F
Structure:
CAS RN: 959957-92-7
CAS Name: 1-methyl-3-azetidinamine
OPENEYE Name: 1-methylazetidin-3-amine
IUPAC Name: 1-methylazetidin-3-amine
SYSTEMATIC NAME: 1-methylazetidin-3-amine
MOLECULAR FORMULA: C4H10N2
MOLECULAR WEIGHT: 86.1356
SMILES: CN1CC(C1)N
Structure:
CAS RN: 4631-27-0
CAS Name: 2-(methylamino)-2-phenyl-1-cyclohexanone hydrochloride
OPENEYE Name: 2-(methylamino)-2-phenyl-cyclohexanone hydrochloride
IUPAC Name: 2-(methylamino)-2-phenylcyclohexan-1-one hydrochloride
SYSTEMATIC NAME: 2-(methylamino)-2-phenyl-cyclohexan-1-one hydrochloride
MOLECULAR FORMULA: C13H18ClNO
MOLECULAR WEIGHT: 239.74112
SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2.Cl
Structure:
CAS RN: 159730-14-0
CAS Name: 2-(5,7-difluoro-1H-indol-3-yl)ethanamine hydrochloride
OPENEYE Name: 2-(5,7-difluoro-1H-indol-3-yl)ethanamine hydrochloride
IUPAC Name: 2-(5,7-difluoro-1H-indol-3-yl)ethanamine hydrochloride
SYSTEMATIC NAME: 2-[5,7-bis(fluoranyl)-1H-indol-3-yl]ethanamine hydrochloride
MOLECULAR FORMULA: C10H11ClF2N2
MOLECULAR WEIGHT: 232.657546
SMILES: C1=C(C=C2C(=CNC2=C1F)CCN)F.Cl
Structure:
CAS RN: 156941-60-5
CAS Name: 2-(7-bromo-1H-indol-3-yl)ethanamine hydrochloride
OPENEYE Name: 2-(7-bromo-1H-indol-3-yl)ethanamine hydrochloride
IUPAC Name: 2-(7-bromo-1H-indol-3-yl)ethanamine hydrochloride
SYSTEMATIC NAME: 2-(7-bromanyl-1H-indol-3-yl)ethanamine hydrochloride
MOLECULAR FORMULA: C10H12BrClN2
MOLECULAR WEIGHT: 275.57268
SMILES: C1=CC2=C(C(=C1)Br)NC=C2CCN.Cl
Structure:
CAS RN: 220996-80-5
CAS Name: 4-bromo-2-(trifluoromethoxy)benzaldehyde
OPENEYE Name: 4-bromo-2-(trifluoromethoxy)benzaldehyde
IUPAC Name: 4-bromo-2-(trifluoromethoxy)benzaldehyde
SYSTEMATIC NAME: 4-bromanyl-2-(trifluoromethyloxy)benzaldehyde
MOLECULAR FORMULA: C8H4BrF3O2
MOLECULAR WEIGHT: 269.01537
SMILES: C1=CC(=C(C=C1Br)OC(F)(F)F)C=O
Structure:
CAS RN: 80253-38-9
CAS Name: 3-amino-2,2-dimethylpropanoic acid ethyl ester hydrochloride
OPENEYE Name: ethyl 3-amino-2,2-dimethyl-propanoate hydrochloride
IUPAC Name: ethyl 3-amino-2,2-dimethylpropanoate hydrochloride
SYSTEMATIC NAME: ethyl 3-azanyl-2,2-dimethyl-propanoate hydrochloride
MOLECULAR FORMULA: C7H16ClNO2
MOLECULAR WEIGHT: 181.66044
SMILES: CCOC(=O)C(C)(C)CN.Cl
Structure:
CAS RN: 184698-41-7
CAS Name: 4-amino-4-oxanecarboxylic acid methyl ester
OPENEYE Name: methyl 4-aminotetrahydropyran-4-carboxylate
IUPAC Name: methyl 4-aminooxane-4-carboxylate
SYSTEMATIC NAME: methyl 4-azanyloxane-4-carboxylate
MOLECULAR FORMULA: C7H13NO3
MOLECULAR WEIGHT: 159.18302
SMILES: COC(=O)C1(CCOCC1)N
Structure:
CAS RN: 178748-22-6
CAS Name: 4-chloro-1,2-benzoxazol-3-one
OPENEYE Name: 4-chloro-1,2-benzoxazol-3-one
IUPAC Name: 4-chloro-1,2-benzoxazol-3-one
SYSTEMATIC NAME: 4-chloranyl-1,2-benzoxazol-3-one
MOLECULAR FORMULA: C7H4ClNO2
MOLECULAR WEIGHT: 169.56516
SMILES: C1=CC2=C(C(=C1)Cl)C(=O)NO2
Structure:
CAS RN: 93922-04-4
CAS Name: barium(2+); 4-dodecylphenolate
OPENEYE Name: barium(2+); 4-dodecylphenolate
IUPAC Name: barium(2+); 4-dodecylphenolate
SYSTEMATIC NAME: barium(2+); 4-dodecylphenolate
MOLECULAR FORMULA: C36H58BaO2
MOLECULAR WEIGHT: 660.17152
SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)[O-].CCCCCCCCCCCCC1=CC=C(C=C1)[O-].[Ba+2]
Structure:
CAS RN: 175210-67-0
CAS Name: 2-(3-amino-2-oxo-1-pyridinyl)acetic acid methyl ester
OPENEYE Name: methyl 2-(3-amino-2-oxo-1-pyridyl)acetate
IUPAC Name: methyl 2-(3-amino-2-oxopyridin-1-yl)acetate
SYSTEMATIC NAME: methyl 2-(3-azanyl-2-oxidanylidene-pyridin-1-yl)ethanoate
MOLECULAR FORMULA: C8H10N2O3
MOLECULAR WEIGHT: 182.1766
SMILES: COC(=O)CN1C=CC=C(C1=O)N
Structure:
CAS RN: 27832-58-2
CAS Name: 3,3-dimethylpiperidine hydrochloride
OPENEYE Name: 3,3-dimethylpiperidine hydrochloride
IUPAC Name: 3,3-dimethylpiperidine hydrochloride
SYSTEMATIC NAME: 3,3-dimethylpiperidine hydrochloride
MOLECULAR FORMULA: C7H16ClN
MOLECULAR WEIGHT: 149.66164
SMILES: CC1(CCCNC1)C.Cl
Structure:
CAS RN: 188646-83-5
CAS Name: 4-(dimethoxymethyl)piperidine
OPENEYE Name: 4-(dimethoxymethyl)piperidine
IUPAC Name: 4-(dimethoxymethyl)piperidine
SYSTEMATIC NAME: 4-(dimethoxymethyl)piperidine
MOLECULAR FORMULA: C8H17NO2
MOLECULAR WEIGHT: 159.22608
SMILES: COC(C1CCNCC1)OC
Structure:
CAS RN: 313977-45-6
CAS Name: N-ethyl-N-(4-piperidinyl)carbamic acid tert-butyl ester
OPENEYE Name: tert-butyl N-ethyl-N-(4-piperidyl)carbamate
IUPAC Name: tert-butyl N-ethyl-N-piperidin-4-ylcarbamate
SYSTEMATIC NAME: tert-butyl N-ethyl-N-piperidin-4-yl-carbamate
MOLECULAR FORMULA: C12H24N2O2
MOLECULAR WEIGHT: 228.33116
SMILES: CCN(C1CCNCC1)C(=O)OC(C)(C)C
Structure:
CAS RN: 198633-76-0
CAS Name: 2-fluoro-6-methylbenzonitrile
OPENEYE Name: 2-fluoro-6-methyl-benzonitrile
IUPAC Name: 2-fluoro-6-methylbenzonitrile
SYSTEMATIC NAME: 2-fluoranyl-6-methyl-benzenecarbonitrile
MOLECULAR FORMULA: C8H6FN
MOLECULAR WEIGHT: 135.138343
SMILES: CC1=C(C(=CC=C1)F)C#N
Structure:
CAS RN: 85391-85-1
CAS Name: 2-ethylhexaneperoxoic acid butyl ester
OPENEYE Name: butyl 2-ethylhexaneperoxoate
IUPAC Name: butyl 2-ethylhexaneperoxoate
SYSTEMATIC NAME: butyl 2-ethylhexaneperoxoate
MOLECULAR FORMULA: C12H24O3
MOLECULAR WEIGHT: 216.31716
SMILES: CCCCC(CC)C(=O)OOCCCC
Structure:
CAS RN: 13627-49-1
CAS Name: 2-methyl-4-pyrimidinecarboxylic acid
OPENEYE Name: 2-methylpyrimidine-4-carboxylic acid
IUPAC Name: 2-methylpyrimidine-4-carboxylic acid
SYSTEMATIC NAME: 2-methylpyrimidine-4-carboxylic acid
MOLECULAR FORMULA: C6H6N2O2
MOLECULAR WEIGHT: 138.12404
SMILES: CC1=NC=CC(=N1)C(=O)O
Structure:
CAS RN: 180160-48-9
CAS Name: 6-chlorospiro[1H-isobenzofuran-3,4'-piperidine]
OPENEYE Name: 6-chlorospiro[1H-isobenzofuran-3,4'-piperidine]
IUPAC Name: 6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]
SYSTEMATIC NAME: 6-chloranylspiro[1H-2-benzofuran-3,4'-piperidine]
MOLECULAR FORMULA: C12H14ClNO
MOLECULAR WEIGHT: 223.69866
SMILES: C1CNCCC12C3=C(CO2)C=C(C=C3)Cl
Structure:
CAS RN: 13291-61-7
CAS Name: 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid hydrate
OPENEYE Name: 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid hydrate
IUPAC Name: 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid hydrate
SYSTEMATIC NAME: 2-[[2-[bis(2-hydroxy-2-oxoethyl)amino]cyclohexyl]-(2-hydroxy-2-oxoethyl)amino]ethanoic acid hydrate
MOLECULAR FORMULA: C14H24N2O9
MOLECULAR WEIGHT: 364.34836
SMILES: C1CCC(C(C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.O
Structure:
CAS RN: 159634-59-0
CAS Name: 3-oxo-1'-spiro[2H-indene-1,4'-piperidine]carboxylic acid tert-butyl ester
OPENEYE Name: tert-butyl 3-oxospiro[indane-1,4'-piperidine]-1'-carboxylate
IUPAC Name: tert-butyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
SYSTEMATIC NAME: tert-butyl 3-oxidanylidenespiro[2H-indene-1,4'-piperidine]-1'-carboxylate
MOLECULAR FORMULA: C18H23NO3
MOLECULAR WEIGHT: 301.38012
SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)C3=CC=CC=C23
Structure:
CAS RN: 199590-00-6
CAS Name: (1-methyl-6-indolyl)methanol
OPENEYE Name: (1-methylindol-6-yl)methanol
IUPAC Name: (1-methylindol-6-yl)methanol
SYSTEMATIC NAME: (1-methylindol-6-yl)methanol
MOLECULAR FORMULA: C10H11NO
MOLECULAR WEIGHT: 161.20044
SMILES: CN1C=CC2=C1C=C(C=C2)CO
Structure:
CAS RN: 944900-55-4
CAS Name: 4-(trifluoromethyl)-2-thiazolecarboxylic acid
OPENEYE Name: 4-(trifluoromethyl)thiazole-2-carboxylic acid
IUPAC Name: 4-(trifluoromethyl)-1,3-thiazole-2-carboxylic acid
SYSTEMATIC NAME: 4-(trifluoromethyl)-1,3-thiazole-2-carboxylic acid
MOLECULAR FORMULA: C5H2F3NO2S
MOLECULAR WEIGHT: 197.13509
SMILES: C1=C(N=C(S1)C(=O)O)C(F)(F)F
Structure:
CAS RN: 770-43-4
CAS Name: 2,5-dipropyl-1H-pyrrole
OPENEYE Name: 2,5-dipropyl-1H-pyrrole
IUPAC Name: 2,5-dipropyl-1H-pyrrole
SYSTEMATIC NAME: 2,5-dipropyl-1H-pyrrole
MOLECULAR FORMULA: C10H17N
MOLECULAR WEIGHT: 151.24868
SMILES: CCCC1=CC=C(N1)CCC
Structure:
CAS RN: 75931-61-2
CAS Name: 2-pentan-2-ylanthracene-9,10-dione
OPENEYE Name: 2-(1-methylbutyl)anthracene-9,10-dione
IUPAC Name: 2-pentan-2-ylanthracene-9,10-dione
SYSTEMATIC NAME: 2-pentan-2-ylanthracene-9,10-dione
MOLECULAR FORMULA: C19H18O2
MOLECULAR WEIGHT: 278.34502
SMILES: CCCC(C)C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O
Structure:
CAS RN: 71693-36-2
CAS Name: N-[(2S,3R,4R,5S,6R)-2-(3,4-dinitrophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide
OPENEYE Name: N-[(2S,3R,4R,5S,6R)-2-(3,4-dinitrophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
IUPAC Name: N-[(2S,3R,4R,5S,6R)-2-(3,4-dinitrophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SYSTEMATIC NAME: N-[(2S,3R,4R,5S,6R)-2-(3,4-dinitrophenoxy)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide
MOLECULAR FORMULA: C14H17N3O10
MOLECULAR WEIGHT: 387.29888
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC(=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])CO)O)O
Structure:
CAS RN: 149423-70-1
CAS Name: N-(4-aminocyclohexyl)carbamic acid (phenylmethyl) ester
OPENEYE Name: benzyl N-(4-aminocyclohexyl)carbamate
IUPAC Name: benzyl N-(4-aminocyclohexyl)carbamate
SYSTEMATIC NAME: (phenylmethyl) N-(4-azanylcyclohexyl)carbamate
MOLECULAR FORMULA: C14H20N2O2
MOLECULAR WEIGHT: 248.3208
SMILES: C1CC(CCC1N)NC(=O)OCC2=CC=CC=C2
Structure:
CAS RN: 131288-11-4
CAS Name: (2R)-2-(phenylmethyl)piperazine
OPENEYE Name: (2R)-2-benzylpiperazine
IUPAC Name: (2R)-2-benzylpiperazine
SYSTEMATIC NAME: (2R)-2-(phenylmethyl)piperazine
MOLECULAR FORMULA: C11H16N2
MOLECULAR WEIGHT: 176.25814
SMILES: C1CN[C@@H](CN1)CC2=CC=CC=C2
Structure:
CAS RN: 73422-72-7
CAS Name: (5R)-5-(hydroxymethyl)-3-(4-hydroxyphenyl)-2-oxazolidinone
OPENEYE Name: (5R)-5-(hydroxymethyl)-3-(4-hydroxyphenyl)oxazolidin-2-one
IUPAC Name: (5R)-5-(hydroxymethyl)-3-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
SYSTEMATIC NAME: (5R)-5-(hydroxymethyl)-3-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
MOLECULAR FORMULA: C10H11NO4
MOLECULAR WEIGHT: 209.19864
SMILES: C1[C@@H](OC(=O)N1C2=CC=C(C=C2)O)CO
Structure:
CAS RN: 83861-28-3
CAS Name: (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester
OPENEYE Name: methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
IUPAC Name: methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SYSTEMATIC NAME: methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
MOLECULAR FORMULA: C28H46O7
MOLECULAR WEIGHT: 494.66064
SMILES: CCOC(=O)O[C@@H]1CC[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H](CC2C1)O)CC[C@@H]4[C@H](C)CCC(=O)OC)C)O)C
Structure:
CAS RN: 75383-81-2
CAS Name: (2S)-6-amino-2-(1-oxodecylamino)hexanoic acid
OPENEYE Name: (2S)-6-amino-2-(decanoylamino)hexanoic acid
IUPAC Name: (2S)-6-amino-2-(decanoylamino)hexanoic acid
SYSTEMATIC NAME: (2S)-6-azanyl-2-(decanoylamino)hexanoic acid
MOLECULAR FORMULA: C16H32N2O3
MOLECULAR WEIGHT: 300.43688
SMILES: CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O
Structure:
CAS RN: 76909-19-8
CAS Name: (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; tetrabutylammonium
OPENEYE Name: (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; tetrabutylammonium
IUPAC Name: (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; tetrabutylazanium
SYSTEMATIC NAME: (2S,5R,6R)-6-[[2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; tetrabutylazanium
MOLECULAR FORMULA: C32H54N4O5S
MOLECULAR WEIGHT: 606.85996
SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)[O-])C
Structure:
CAS RN: 97313-95-6
CAS Name: (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-1-oxopropyl]amino]ethyldisulfanyl]ethyl]propanamide; 2,2,2-trifluoroacetic acid
OPENEYE Name: (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide; 2,2,2-trifluoroacetic acid
IUPAC Name: (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide; 2,2,2-trifluoroacetic acid
SYSTEMATIC NAME: (2S)-2-azanyl-N-[2-[2-[[(2S)-2-azanylpropanoyl]amino]ethyldisulfanyl]ethyl]propanamide; 2,2,2-tris(fluoranyl)ethanoic acid
MOLECULAR FORMULA: C14H24F6N4O6S2
MOLECULAR WEIGHT: 522.483979
SMILES: C[C@@H](C(=O)NCCSSCCNC(=O)[C@H](C)N)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
Structure:
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