CAS RN: 12794-10-4
CAS Name: 1H-1,2-benzodiazepine
OPENEYE Name: 1H-1,2-benzodiazepine
IUPAC Name: 1H-1,2-benzodiazepine
SYSTEMATIC NAME: 1H-1,2-benzodiazepine
MOLECULAR FORMULA: C9H8N2
MOLECULAR WEIGHT: 144.17322
SMILES: C1=CC=C2C(=C1)C=CC=NN2
Structure:
CAS RN: 256652-08-1
CAS Name: oxygen(2-); scandium(3+)
OPENEYE Name: oxygen(2-); scandium(3+)
IUPAC Name: oxygen(2-); scandium(3+)
SYSTEMATIC NAME: oxygen(2-); scandium(3+)
MOLECULAR FORMULA: O3Sc2
MOLECULAR WEIGHT: 137.91002
SMILES: [O-2].[O-2].[O-2].[Sc+3].[Sc+3]
Structure:
CAS RN: 256652-09-2
CAS Name: oxygen(2-); scandium(3+)
OPENEYE Name: oxygen(2-); scandium(3+)
IUPAC Name: oxygen(2-); scandium(3+)
SYSTEMATIC NAME: oxygen(2-); scandium(3+)
MOLECULAR FORMULA: O3Sc2
MOLECULAR WEIGHT: 137.91002
SMILES: [O-2].[O-2].[O-2].[Sc+3].[Sc+3]
Structure:
CAS RN: 12007-56-6
CAS Name: tricalcium diborate
OPENEYE Name: tricalcium diborate
IUPAC Name: tricalcium diborate
SYSTEMATIC NAME: tricalcium diborate
MOLECULAR FORMULA: B2Ca3O6
MOLECULAR WEIGHT: 237.8524
SMILES: B([O-])([O-])[O-].B([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
Structure:
CAS RN: 12040-58-3
CAS Name: tricalcium diborate
OPENEYE Name: tricalcium diborate
IUPAC Name: tricalcium diborate
SYSTEMATIC NAME: tricalcium diborate
MOLECULAR FORMULA: B2Ca3O6
MOLECULAR WEIGHT: 237.8524
SMILES: B([O-])([O-])[O-].B([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
Structure:
CAS RN: 12634-09-2
CAS Name: tricalcium diborate
OPENEYE Name: tricalcium diborate
IUPAC Name: tricalcium diborate
SYSTEMATIC NAME: tricalcium diborate
MOLECULAR FORMULA: B2Ca3O6
MOLECULAR WEIGHT: 237.8524
SMILES: B([O-])([O-])[O-].B([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
Structure:
CAS RN: 12758-22-4
CAS Name: tricalcium diborate
OPENEYE Name: tricalcium diborate
IUPAC Name: tricalcium diborate
SYSTEMATIC NAME: tricalcium diborate
MOLECULAR FORMULA: B2Ca3O6
MOLECULAR WEIGHT: 237.8524
SMILES: B([O-])([O-])[O-].B([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
Structure:
CAS RN: 13840-54-5
CAS Name: tricalcium diborate
OPENEYE Name: tricalcium diborate
IUPAC Name: tricalcium diborate
SYSTEMATIC NAME: tricalcium diborate
MOLECULAR FORMULA: B2Ca3O6
MOLECULAR WEIGHT: 237.8524
SMILES: B([O-])([O-])[O-].B([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
Structure:
CAS RN: 13840-55-6
CAS Name: tricalcium diborate
OPENEYE Name: tricalcium diborate
IUPAC Name: tricalcium diborate
SYSTEMATIC NAME: tricalcium diborate
MOLECULAR FORMULA: B2Ca3O6
MOLECULAR WEIGHT: 237.8524
SMILES: B([O-])([O-])[O-].B([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
Structure:
CAS RN: 163701-97-1
CAS Name: tricalcium diborate
OPENEYE Name: tricalcium diborate
IUPAC Name: tricalcium diborate
SYSTEMATIC NAME: tricalcium diborate
MOLECULAR FORMULA: B2Ca3O6
MOLECULAR WEIGHT: 237.8524
SMILES: B([O-])([O-])[O-].B([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
Structure:
CAS RN: 167077-83-0
CAS Name: tricalcium diborate
OPENEYE Name: tricalcium diborate
IUPAC Name: tricalcium diborate
SYSTEMATIC NAME: tricalcium diborate
MOLECULAR FORMULA: B2Ca3O6
MOLECULAR WEIGHT: 237.8524
SMILES: B([O-])([O-])[O-].B([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
Structure:
CAS RN: 7787-41-9
CAS Name: barium(2+) selenate
OPENEYE Name: barium(2+) selenate
IUPAC Name: barium(2+) selenate
SYSTEMATIC NAME: barium(2+) selenate
MOLECULAR FORMULA: BaO4Se
MOLECULAR WEIGHT: 280.2846
SMILES: [O-][Se](=O)(=O)[O-].[Ba+2]
Structure:
CAS RN: 71411-68-2
CAS Name: (2R,3R)-2-ethyl-3-phenyloxirane
OPENEYE Name: (2R,3R)-2-ethyl-3-phenyl-oxirane
IUPAC Name: (2R,3R)-2-ethyl-3-phenyloxirane
SYSTEMATIC NAME: (2R,3R)-2-ethyl-3-phenyl-oxirane
MOLECULAR FORMULA: C10H12O
MOLECULAR WEIGHT: 148.20168
SMILES: CC[C@@H]1[C@H](O1)C2=CC=CC=C2
Structure:
CAS RN: 7143-17-1
CAS Name: acetic acid [7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl ester
OPENEYE Name: [7-[(1S)-1-hydroxy-1-(isopropylcarbamoyl)propyl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate
IUPAC Name: [7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate
SYSTEMATIC NAME: [9-oxidanylidene-7-[(2S)-2-oxidanyl-1-oxidanylidene-1-(propan-2-ylamino)butan-2-yl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl ethanoate
MOLECULAR FORMULA: C25H27N3O5
MOLECULAR WEIGHT: 449.49898
SMILES: CC[C@](C1=C(C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1)COC(=O)C)(C(=O)NC(C)C)O
Structure:
CAS RN: 5840-77-7
CAS Name: (4aR,4bS,6aS,7S,10aS,10bS)-7-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one
OPENEYE Name: (4aR,4bS,6aS,7S,10aS,10bS)-7-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one
IUPAC Name: (4aR,4bS,6aS,7S,10aS,10bS)-7-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one
SYSTEMATIC NAME: (4aR,4bS,6aS,7S,10aS,10bS)-7-ethanoyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one
MOLECULAR FORMULA: C22H32O2
MOLECULAR WEIGHT: 328.48828
SMILES: CC(=O)[C@H]1CCC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
Structure:
CAS RN: 77006-28-1
CAS Name: (11S,12R)-3-methyl-1,2,11,12-tetrahydrobenzo[j]aceanthrylene-11,12-diol
OPENEYE Name: (11S,12R)-3-methyl-1,2,11,12-tetrahydrobenzo[j]aceanthrylene-11,12-diol
IUPAC Name: (11S,12R)-3-methyl-1,2,11,12-tetrahydrobenzo[j]aceanthrylene-11,12-diol
SYSTEMATIC NAME: (11S,12R)-3-methyl-1,2,11,12-tetrahydrobenzo[j]aceanthrylene-11,12-diol
MOLECULAR FORMULA: C21H18O2
MOLECULAR WEIGHT: 302.36642
SMILES: CC1=C2CCC3=C2C(=CC4=C3[C@H]([C@H](C5=CC=CC=C54)O)O)C=C1
Structure:
CAS RN: 7348-29-0
CAS Name: ethyl-[2-(1-ethyl-2-pyridin-1-iumyl)ethyl]-dimethylammonium diiodide
OPENEYE Name: ethyl-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]-dimethyl-ammonium diiodide
IUPAC Name: ethyl-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]-dimethylazanium diiodide
SYSTEMATIC NAME: ethyl-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]-dimethyl-azanium diiodide
MOLECULAR FORMULA: C13H24I2N2
MOLECULAR WEIGHT: 462.152
SMILES: CC[N+]1=CC=CC=C1CC[N+](C)(C)CC.[I-].[I-]
Structure:
CAS RN: 7348-26-7
CAS Name: benzoic acid 1-azabicyclo[2.2.2]octan-2-yl ester hydrochloride
OPENEYE Name: quinuclidin-2-yl benzoate hydrochloride
IUPAC Name: 1-azabicyclo[2.2.2]octan-2-yl benzoate hydrochloride
SYSTEMATIC NAME: 1-azabicyclo[2.2.2]octan-2-yl benzoate hydrochloride
MOLECULAR FORMULA: C14H18ClNO2
MOLECULAR WEIGHT: 267.75122
SMILES: C1CN2CCC1CC2OC(=O)C3=CC=CC=C3.Cl
Structure:
CAS RN: 62192-83-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C34H39N5O8S
MOLECULAR WEIGHT: 677.76716
SMILES: C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.CS(=O)(=O)O
Structure:
CAS RN: 131-68-0
CAS Name: 2-[[(2,6-dioxo-3-piperidinyl)amino]-oxomethyl]benzoic acid
OPENEYE Name: 2-[(2,6-dioxo-3-piperidyl)carbamoyl]benzoic acid
IUPAC Name: 2-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoic acid
SYSTEMATIC NAME: 2-[[2,6-bis(oxidanylidene)piperidin-3-yl]carbamoyl]benzoic acid
MOLECULAR FORMULA: C13H12N2O5
MOLECULAR WEIGHT: 276.24478
SMILES: C1CC(=O)NC(=O)C1NC(=O)C2=CC=CC=C2C(=O)O
Structure:
CAS RN: 62133-80-6
CAS Name: (3S,5S,7S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
OPENEYE Name: (3S,5S,7S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
IUPAC Name: (3S,5S,7S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SYSTEMATIC NAME: (3S,5S,7S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
MOLECULAR FORMULA: C19H32O2
MOLECULAR WEIGHT: 292.45618
SMILES: C[C@@]12CCC[C@H]1[C@H]3[C@H](CC2)[C@]4(CC[C@@H](C[C@H]4C[C@@H]3O)O)C
Structure:
CAS RN: 7246-06-2
CAS Name: 2-amino-4-(methylseleno)butanoic acid
OPENEYE Name: 2-amino-4-methylselanyl-butanoic acid
IUPAC Name: 2-amino-4-methylselanylbutanoic acid
SYSTEMATIC NAME: 2-azanyl-4-methylselanyl-butanoic acid
MOLECULAR FORMULA: C5H11NO2Se
MOLECULAR WEIGHT: 191.068817
SMILES: C[74Se]CCC(C(=O)O)N
Structure:
CAS RN: 68460-18-4
CAS Name: (3S,8S,9S,10R,13S,14S,16S)-10,13-dimethyl-17-[(1S)-1-[(2R,5R)-5-methyl-2-piperidinyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
OPENEYE Name: (3S,8S,9S,10R,13S,14S,16S)-10,13-dimethyl-17-[(1S)-1-[(2R,5R)-5-methyl-2-piperidyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
IUPAC Name: (3S,8S,9S,10R,13S,14S,16S)-10,13-dimethyl-17-[(1S)-1-[(2R,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SYSTEMATIC NAME: (3S,8S,9S,10R,13S,14S,16S)-10,13-dimethyl-17-[(1S)-1-[(2R,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
MOLECULAR FORMULA: C27H45NO2
MOLECULAR WEIGHT: 415.6517
SMILES: C[C@@H]1CC[C@@H](NC1)[C@@H](C)C2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O
Structure:
CAS RN: 68123-28-4
CAS Name: (2S)-2-amino-3-hydroxy-4-methylpentanoic acid
OPENEYE Name: (2S)-2-amino-3-hydroxy-4-methyl-pentanoic acid
IUPAC Name: (2S)-2-amino-3-hydroxy-4-methylpentanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-4-methyl-3-oxidanyl-pentanoic acid
MOLECULAR FORMULA: C6H13NO3
MOLECULAR WEIGHT: 147.17232
SMILES: CC(C)C([C@@H](C(=O)O)N)O
Structure:
CAS RN: 5817-22-1
CAS Name: (2S)-2-amino-3-hydroxy-4-methylpentanoic acid
OPENEYE Name: (2S)-2-amino-3-hydroxy-4-methyl-pentanoic acid
IUPAC Name: (2S)-2-amino-3-hydroxy-4-methylpentanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-4-methyl-3-oxidanyl-pentanoic acid
MOLECULAR FORMULA: C6H13NO3
MOLECULAR WEIGHT: 147.17232
SMILES: CC(C)C([C@@H](C(=O)O)N)O
Structure:
CAS RN: 6287-71-4
CAS Name: 2-(methylamino)-1,2-diphenylethanol hydrochloride
OPENEYE Name: 2-(methylamino)-1,2-diphenyl-ethanol hydrochloride
IUPAC Name: 2-(methylamino)-1,2-diphenylethanol hydrochloride
SYSTEMATIC NAME: 2-(methylamino)-1,2-diphenyl-ethanol hydrochloride
MOLECULAR FORMULA: C15H18ClNO
MOLECULAR WEIGHT: 263.76252
SMILES: CNC(C1=CC=CC=C1)C(C2=CC=CC=C2)O.Cl
Structure:
CAS RN: 6138-41-6
CAS Name: 1-methyl-3-pyridin-1-iumcarboxylic acid chloride
OPENEYE Name: 1-methylpyridin-1-ium-3-carboxylic acid chloride
IUPAC Name: 1-methylpyridin-1-ium-3-carboxylic acid chloride
SYSTEMATIC NAME: 1-methylpyridin-1-ium-3-carboxylic acid chloride
MOLECULAR FORMULA: C7H8ClNO2
MOLECULAR WEIGHT: 173.59692
SMILES: C[N+]1=CC=CC(=C1)C(=O)O.[Cl-]
Structure:
CAS RN: 36724-65-9
CAS Name: (2S)-2-amino-4-methylpentanoic acid
OPENEYE Name: (2S)-2-amino-4-methyl-pentanoic acid
IUPAC Name: (2S)-2-amino-4-methylpentanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-4-methyl-pentanoic acid
MOLECULAR FORMULA: C6H13NO2
MOLECULAR WEIGHT: 133.165462
SMILES: CC(C)C[C@@H]([14C](=O)O)N
Structure:
CAS RN: 22839-47-0
CAS Name: (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
OPENEYE Name: (3S)-3-amino-4-[[(1S)-1-benzyl-2-methoxy-2-oxo-ethyl]amino]-4-oxo-butanoic acid
IUPAC Name: (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SYSTEMATIC NAME: (3S)-3-azanyl-4-[[(2S)-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid
MOLECULAR FORMULA: C14H18N2O5
MOLECULAR WEIGHT: 294.30312
SMILES: COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N
Structure:
CAS RN: 5967-47-5
CAS Name: (1R,3S,4R,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid hydrochloride
OPENEYE Name: (1R,3S,4R,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid hydrochloride
IUPAC Name: (1R,3S,4R,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid hydrochloride
SYSTEMATIC NAME: (1R,3S,4R,5R)-8-methyl-3-oxidanyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid hydrochloride
MOLECULAR FORMULA: C9H16ClNO3
MOLECULAR WEIGHT: 221.68124
SMILES: CN1[C@@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)O.Cl
Structure:
CAS RN: 57943-67-6
CAS Name: 1,3-oxazinane-2,6-dione
OPENEYE Name: 1,3-oxazinane-2,6-dione
IUPAC Name: 1,3-oxazinane-2,6-dione
SYSTEMATIC NAME: 1,3-oxazinane-2,6-dione
MOLECULAR FORMULA: C4H5NO3
MOLECULAR WEIGHT: 115.0874
SMILES: C1CNC(=O)OC1=O
Structure:
CAS RN: 5842-03-5
CAS Name: acetic acid [(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester
OPENEYE Name: [(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
IUPAC Name: [(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
SYSTEMATIC NAME: [(8S,10S,11S,13S,14S,16S,17R)-9-fluoranyl-10,13,16-trimethyl-11-oxidanyl-17-(2-oxidanylethanoyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ethanoate
MOLECULAR FORMULA: C24H31FO6
MOLECULAR WEIGHT: 434.497743
SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3([C@H](C[C@@]2([C@]1(C(=O)CO)OC(=O)C)C)O)F)C
Structure:
CAS RN: 5397-13-7
CAS Name: 5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
OPENEYE Name: 5-(4-chlorophenyl)-5-methyl-imidazolidine-2,4-dione
IUPAC Name: 5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
SYSTEMATIC NAME: 5-(4-chlorophenyl)-5-methyl-imidazolidine-2,4-dione
MOLECULAR FORMULA: C10H9ClN2O2
MOLECULAR WEIGHT: 224.64366
SMILES: CC1(C(=O)NC(=O)N1)C2=CC=C(C=C2)Cl
Structure:
CAS RN: 5464-94-8
CAS Name: 2,4-dihydro-1H-pyrano[3,4-c][1]benzopyran-5-one
OPENEYE Name: 2,4-dihydro-1H-pyrano[3,4-c]chromen-5-one
IUPAC Name: 2,4-dihydro-1H-pyrano[3,4-c]chromen-5-one
SYSTEMATIC NAME: 2,4-dihydro-1H-pyrano[3,4-c]chromen-5-one
MOLECULAR FORMULA: C12H10O3
MOLECULAR WEIGHT: 202.206
SMILES: C1COCC2=C1C3=CC=CC=C3OC2=O
Structure:
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