CAS RN: 28506-01-6
CAS Name: N-[1-(phenylmethyl)-3-pyrrolidinyl]acetamide
OPENEYE Name: N-(1-benzylpyrrolidin-3-yl)acetamide
IUPAC Name: N-(1-benzylpyrrolidin-3-yl)acetamide
SYSTEMATIC NAME: N-[1-(phenylmethyl)pyrrolidin-3-yl]ethanamide
MOLECULAR FORMULA: C13H18N2O
MOLECULAR WEIGHT: 218.29482
SMILES: CC(=O)NC1CCN(C1)CC2=CC=CC=C2
Structure:
CAS RN: 131534-65-1
CAS Name: 3-(1,3,2-dioxaborinan-2-yl)pyridine
OPENEYE Name: 3-(1,3,2-dioxaborinan-2-yl)pyridine
IUPAC Name: 3-(1,3,2-dioxaborinan-2-yl)pyridine
SYSTEMATIC NAME: 3-(1,3,2-dioxaborinan-2-yl)pyridine
MOLECULAR FORMULA: C8H10BNO2
MOLECULAR WEIGHT: 162.9815
SMILES: B1(OCCCO1)C2=CN=CC=C2
Structure:
CAS RN: 214360-47-1
CAS Name: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
OPENEYE Name: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
IUPAC Name: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
SYSTEMATIC NAME: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzenecarbonitrile
MOLECULAR FORMULA: C12H14BNO2
MOLECULAR WEIGHT: 215.05606
SMILES: B1(OCC(CO1)(C)C)C2=CC=CC=C2C#N
Structure:
CAS RN: 331834-13-0
CAS Name: 5-benzofuranylboronic acid
OPENEYE Name: benzofuran-5-ylboronic acid
IUPAC Name: 1-benzofuran-5-ylboronic acid
SYSTEMATIC NAME: 1-benzofuran-5-ylboronic acid
MOLECULAR FORMULA: C8H7BO3
MOLECULAR WEIGHT: 161.95038
SMILES: B(C1=CC2=C(C=C1)OC=C2)(O)O
Structure:
CAS RN: 135159-25-0
CAS Name: (2,4,6-trimethoxyphenyl)boronic acid
OPENEYE Name: (2,4,6-trimethoxyphenyl)boronic acid
IUPAC Name: (2,4,6-trimethoxyphenyl)boronic acid
SYSTEMATIC NAME: (2,4,6-trimethoxyphenyl)boronic acid
MOLECULAR FORMULA: C9H13BO5
MOLECULAR WEIGHT: 212.00752
SMILES: B(C1=C(C=C(C=C1OC)OC)OC)(O)O
Structure:
CAS RN: 156642-03-4
CAS Name: [4-(4-methoxyphenyl)phenyl]boronic acid
OPENEYE Name: [4-(4-methoxyphenyl)phenyl]boronic acid
IUPAC Name: [4-(4-methoxyphenyl)phenyl]boronic acid
SYSTEMATIC NAME: [4-(4-methoxyphenyl)phenyl]boronic acid
MOLECULAR FORMULA: C13H13BO3
MOLECULAR WEIGHT: 228.05152
SMILES: B(C1=CC=C(C=C1)C2=CC=C(C=C2)OC)(O)O
Structure:
CAS RN: 119102-90-8
CAS Name: 3-(phenylmethyl)-8-oxa-3-azaspiro[4.4]nonan-9-one
OPENEYE Name: 3-benzyl-8-oxa-3-azaspiro[4.4]nonan-9-one
IUPAC Name: 3-benzyl-8-oxa-3-azaspiro[4.4]nonan-9-one
SYSTEMATIC NAME: 3-(phenylmethyl)-8-oxa-3-azaspiro[4.4]nonan-9-one
MOLECULAR FORMULA: C14H17NO2
MOLECULAR WEIGHT: 231.29028
SMILES: C1CN(CC12CCOC2=O)CC3=CC=CC=C3
Structure:
CAS RN: 62210-18-8
CAS Name: 1-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol
OPENEYE Name: 1-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol
IUPAC Name: 1-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol
SYSTEMATIC NAME: 1-azanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol
MOLECULAR FORMULA: C9H17NO
MOLECULAR WEIGHT: 155.23738
SMILES: C1CCC2C(C1)CC(C2N)O
Structure:
CAS RN: 84211-54-1
CAS Name: 6-(4-aminobutyl)-9-(1H-indol-3-ylmethyl)-3-(1-phenylmethoxyethyl)-12-(phenylmethyl)-1,4,7,10,13-pentazacycloeicosane-2,5,8,11,14-pentone
OPENEYE Name: 6-(4-aminobutyl)-12-benzyl-3-(1-benzyloxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone
IUPAC Name: 6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-(1-phenylmethoxyethyl)-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone
SYSTEMATIC NAME: 6-(4-azanylbutyl)-9-(1H-indol-3-ylmethyl)-3-(1-phenylmethoxyethyl)-12-(phenylmethyl)-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone
MOLECULAR FORMULA: C44H57N7O6
MOLECULAR WEIGHT: 779.96668
SMILES: CC(C1C(=O)NCCCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)OCC5=CC=CC=C5
Structure:
CAS RN: 24928-15-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C24H32O8
MOLECULAR WEIGHT: 448.50608
SMILES: CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C)OC(=O)C
Structure:
CAS RN: 6164-58-5
CAS Name: 2-(1,3-benzodioxol-5-yl)-3-propyl-1,2-dihydroquinazolin-4-one
OPENEYE Name: 2-(1,3-benzodioxol-5-yl)-3-propyl-1,2-dihydroquinazolin-4-one
IUPAC Name: 2-(1,3-benzodioxol-5-yl)-3-propyl-1,2-dihydroquinazolin-4-one
SYSTEMATIC NAME: 2-(1,3-benzodioxol-5-yl)-3-propyl-1,2-dihydroquinazolin-4-one
MOLECULAR FORMULA: C18H18N2O3
MOLECULAR WEIGHT: 310.34712
SMILES: CCCN1C(NC2=CC=CC=C2C1=O)C3=CC4=C(C=C3)OCO4
Structure:
CAS RN: 115436-72-1
CAS Name: sodium hydroxy-[1-hydroxy-1-phosphono-2-(3-pyridinyl)ethyl]phosphinate
OPENEYE Name: sodium hydroxy-[1-hydroxy-1-phosphono-2-(3-pyridyl)ethyl]phosphinate
IUPAC Name: sodium hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate
SYSTEMATIC NAME: sodium oxidanyl-(1-oxidanyl-1-phosphono-2-pyridin-3-yl-ethyl)phosphinate
MOLECULAR FORMULA: C7H10NNaO7P2
MOLECULAR WEIGHT: 305.094092
SMILES: C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)[O-].[Na+]
Structure:
CAS RN: 54528-00-6
CAS Name: 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-amine
OPENEYE Name: 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-amine
IUPAC Name: 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-amine
SYSTEMATIC NAME: 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-amine
MOLECULAR FORMULA: C7H14N2
MOLECULAR WEIGHT: 126.19946
SMILES: C1CC2CN(CC2C1)N
Structure:
CAS RN: 81828-87-7
CAS Name: 2-(2,4,6-trimethylphenyl)quinoline
OPENEYE Name: 2-(2,4,6-trimethylphenyl)quinoline
IUPAC Name: 2-(2,4,6-trimethylphenyl)quinoline
SYSTEMATIC NAME: 2-(2,4,6-trimethylphenyl)quinoline
MOLECULAR FORMULA: C18H17N
MOLECULAR WEIGHT: 247.33428
SMILES: CC1=CC(=C(C(=C1)C)C2=NC3=CC=CC=C3C=C2)C
Structure:
CAS RN: 17073-18-6
CAS Name: 1-(3-chloro-2-methylphenyl)-3-prop-2-enylthiourea
OPENEYE Name: 1-allyl-3-(3-chloro-2-methyl-phenyl)thiourea
IUPAC Name: 1-(3-chloro-2-methylphenyl)-3-prop-2-enylthiourea
SYSTEMATIC NAME: 1-(3-chloranyl-2-methyl-phenyl)-3-prop-2-enyl-thiourea
MOLECULAR FORMULA: C11H13ClN2S
MOLECULAR WEIGHT: 240.75232
SMILES: CC1=C(C=CC=C1Cl)NC(=S)NCC=C
Structure:
CAS RN: 129768-28-1
CAS Name: 5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
OPENEYE Name: 5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
IUPAC Name: 5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
SYSTEMATIC NAME: 5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
MOLECULAR FORMULA: C5H3F3N2O2
MOLECULAR WEIGHT: 180.08473
SMILES: C1=C(NN=C1C(=O)O)C(F)(F)F
Structure:
CAS RN: 10596-22-2
CAS Name: 2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane
OPENEYE Name: 2-[[dichloro(diisopropoxyphosphoryl)methyl]-isopropoxy-phosphoryl]oxypropane
IUPAC Name: 2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane
SYSTEMATIC NAME: 2-[[bis(chloranyl)-di(propan-2-yloxy)phosphoryl-methyl]-propan-2-yloxy-phosphoryl]oxypropane
MOLECULAR FORMULA: C13H28Cl2O6P2
MOLECULAR WEIGHT: 413.211342
SMILES: CC(C)OP(=O)(C(P(=O)(OC(C)C)OC(C)C)(Cl)Cl)OC(C)C
Structure:
CAS RN: 31618-90-3
CAS Name: 4-methylbenzenesulfonic acid diethoxyphosphorylmethyl ester
OPENEYE Name: diethoxyphosphorylmethyl 4-methylbenzenesulfonate
IUPAC Name: diethoxyphosphorylmethyl 4-methylbenzenesulfonate
SYSTEMATIC NAME: diethoxyphosphorylmethyl 4-methylbenzenesulfonate
MOLECULAR FORMULA: C12H19O6PS
MOLECULAR WEIGHT: 322.314421
SMILES: CCOP(=O)(COS(=O)(=O)C1=CC=C(C=C1)C)OCC
Structure:
CAS RN: 121124-98-9
CAS Name: (3-formyl-4-phenylmethoxyphenyl)boronic acid
OPENEYE Name: (4-benzyloxy-3-formyl-phenyl)boronic acid
IUPAC Name: (3-formyl-4-phenylmethoxyphenyl)boronic acid
SYSTEMATIC NAME: (3-methanoyl-4-phenylmethoxy-phenyl)boronic acid
MOLECULAR FORMULA: C14H13BO4
MOLECULAR WEIGHT: 256.06162
SMILES: B(C1=CC(=C(C=C1)OCC2=CC=CC=C2)C=O)(O)O
Structure:
CAS RN: 160591-91-3
CAS Name: (4-chloro-2-fluorophenyl)boronic acid
OPENEYE Name: (4-chloro-2-fluoro-phenyl)boronic acid
IUPAC Name: (4-chloro-2-fluorophenyl)boronic acid
SYSTEMATIC NAME: (4-chloranyl-2-fluoranyl-phenyl)boronic acid
MOLECULAR FORMULA: C6H5BClFO2
MOLECULAR WEIGHT: 174.365103
SMILES: B(C1=C(C=C(C=C1)Cl)F)(O)O
Structure:
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