CAS RN: 38429-35-5
CAS Name: 7-[(5-amino-5-carboxy-1-oxopentyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
OPENEYE Name: 7-[(5-amino-5-carboxy-pentanoyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC Name: 7-[(5-amino-5-carboxypentanoyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SYSTEMATIC NAME: 3-(aminocarbonyloxymethyl)-7-[(5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl)amino]-7-methoxy-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
MOLECULAR FORMULA: C16H22N4O9S
MOLECULAR WEIGHT: 446.43228
SMILES: COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CCCC(C(=O)O)N
Structure:
CAS RN: 65599-35-1
CAS Name: [(2R,3S,4R,5R)-5-(6-amino-2-azido-9-purinyl)-3,4-dihydroxy-2-oxolanyl]methyl phosphono hydrogen phosphate
OPENEYE Name: [(2R,3S,4R,5R)-5-(6-amino-2-azido-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SYSTEMATIC NAME: [(2R,3S,4R,5R)-5-(6-azanyl-2-azido-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
MOLECULAR FORMULA: C10H14N8O10P2
MOLECULAR WEIGHT: 468.213282
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(N=C2N)N=[N+]=[N-]
Structure:
CAS RN: 3036-18-8
CAS Name: [2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate
OPENEYE Name: [2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
IUPAC Name: [2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SYSTEMATIC NAME: [2-azanylethoxy(oxidanyl)phosphoryl] [(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
MOLECULAR FORMULA: C11H20N4O11P2
MOLECULAR WEIGHT: 446.244222
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCCN)O)O
Structure:
CAS RN: 76543-16-3
CAS Name: 2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
OPENEYE Name: 2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
IUPAC Name: 2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
SYSTEMATIC NAME: 2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
MOLECULAR FORMULA: C18H22O4
MOLECULAR WEIGHT: 302.36488
SMILES: C1=CC(=CC(=C1)O)CC(CO)C(CC2=CC(=CC=C2)O)CO
Structure:
CAS RN: 6687-25-8
CAS Name: 2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
OPENEYE Name: 2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
IUPAC Name: 2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
SYSTEMATIC NAME: 2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
MOLECULAR FORMULA: C18H22O4
MOLECULAR WEIGHT: 302.36488
SMILES: C1=CC(=CC(=C1)O)CC(CO)C(CC2=CC(=CC=C2)O)CO
Structure:
CAS RN: 141594-26-5
CAS Name: (2R)-2-[[2-[[(2S)-2-[[1-azepanyl(oxo)methyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)propanoic acid
OPENEYE Name: (2R)-2-[[2-[[(2S)-2-(azepane-1-carbonylamino)-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
IUPAC Name: (2R)-2-[[2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SYSTEMATIC NAME: (2R)-2-[[2-[[(2S)-2-(azepan-1-ylcarbonylamino)-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
MOLECULAR FORMULA: C35H44N6O5
MOLECULAR WEIGHT: 628.76106
SMILES: CC(C)C[C@@H](C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)N5CCCCCC5
Structure:
CAS RN: 128253-31-6
CAS Name: (2R)-2-cyclopentyl-2-[4-(2-quinolinylmethoxy)phenyl]acetic acid
OPENEYE Name: (2R)-2-cyclopentyl-2-[4-(2-quinolylmethoxy)phenyl]acetic acid
IUPAC Name: (2R)-2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetic acid
SYSTEMATIC NAME: (2R)-2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethanoic acid
MOLECULAR FORMULA: C23H23NO3
MOLECULAR WEIGHT: 361.43362
SMILES: C1CCC(C1)[C@H](C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)C(=O)O
Structure:
CAS RN: 89141-50-4
CAS Name: N2-[4-bis(2-aminoethylthio)arsinophenyl]-1,3,5-triazine-2,4,6-triamine dihydrochloride
OPENEYE Name: N2-[4-[bis(2-aminoethylsulfanyl)arsanyl]phenyl]-1,3,5-triazine-2,4,6-triamine dihydrochloride
IUPAC Name: 2-N-[4-[bis(2-aminoethylsulfanyl)arsanyl]phenyl]-1,3,5-triazine-2,4,6-triamine dihydrochloride
SYSTEMATIC NAME: N2-[4-[bis(2-azanylethylsulfanyl)arsanyl]phenyl]-1,3,5-triazine-2,4,6-triamine dihydrochloride
MOLECULAR FORMULA: C13H23AsCl2N8S2
MOLECULAR WEIGHT: 501.33292
SMILES: C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As](SCCN)SCCN.Cl.Cl
Structure:
CAS RN: 104786-63-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C18H24ClNO3
MOLECULAR WEIGHT: 337.84106
SMILES: C1C[C@@H]2CN3CCC4=CC5=C(C=C4[C@@H]3C[C@@H]2C[C@H]1O)OCO5.Cl
Structure:
CAS RN: 21778-69-8
CAS Name: 2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]acetic acid
OPENEYE Name: 2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
IUPAC Name: 2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
SYSTEMATIC NAME: 2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoic acid
MOLECULAR FORMULA: C13H17N3O5
MOLECULAR WEIGHT: 295.29118
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)NCC(=O)NCC(=O)O)N)O
Structure:
CAS RN: 31246-66-9
CAS Name: ammonia; platinum(4+); dichloride; dihydroxide
OPENEYE Name: ammonia; platinum(4+); dichloride; dihydroxide
IUPAC Name: azane; platinum(4+); dichloride; dihydroxide
SYSTEMATIC NAME: azane; platinum(4+); dichloride; dihydroxide
MOLECULAR FORMULA: Cl2H8N2O2Pt
MOLECULAR WEIGHT: 334.05972
SMILES: N.N.[OH-].[OH-].[Cl-].[Cl-].[Pt+4]
Structure:
CAS RN: 2410-60-8
CAS Name: (8S,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-13-carboxaldehyde
OPENEYE Name: (8S,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
IUPAC Name: (8S,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
SYSTEMATIC NAME: (8S,9S,10R,11S,13R,14S,17R)-10-methyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
MOLECULAR FORMULA: C21H28O6
MOLECULAR WEIGHT: 376.44342
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C=O)O
Structure:
CAS RN: 57218-10-7
CAS Name: [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-(phosphonooxymethyl)-3-oxolanyl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl hydrogen phosphate
OPENEYE Name: [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl hydrogen phosphate
IUPAC Name: [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SYSTEMATIC NAME: [(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
MOLECULAR FORMULA: C20H27N7O14P2
MOLECULAR WEIGHT: 651.414402
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O)N4C=NC5=C4NC(=NC5=O)N)O
Structure:
CAS RN: 59447-51-7
CAS Name: [(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-phosphonooxy-3-oxolanyl] [(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methyl hydrogen phosphate; [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-(phosphonooxymethyl)-3-oxolanyl] [(2R,3S,5R)
OPENEYE Name: [(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-phosphonooxy-tetrahydrofuran-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate; [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-(phosphonooxymethyl)tet
IUPAC Name: [(2R,3S,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-phosphonooxyoxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate; [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)
SYSTEMATIC NAME: [(2R,3S,5R)-5-(6-azanyl-7,8-dihydropurin-9-yl)-2-phosphonooxy-oxolan-3-yl] [(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate; [(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-(phosphonooxymeth
MOLECULAR FORMULA: C38H53N15O26P4
MOLECULAR WEIGHT: 1259.807364
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O)N4C=NC5=C4NC(=NC5=O)N)O.C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3OP(=O)(O)O)N4CNC5=C4N=CN=C5N)O
Structure:
CAS RN: 21801-90-1
CAS Name: (2R)-2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid
OPENEYE Name: (2R)-2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo-hexyl]amino]hexanoic acid
IUPAC Name: (2R)-2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid
SYSTEMATIC NAME: (2R)-2-azanyl-6-[[(3S,4R,5R)-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]hexanoic acid
MOLECULAR FORMULA: C12H24N2O7
MOLECULAR WEIGHT: 308.32816
SMILES: C(CCNCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@H](C(=O)O)N
Structure:
CAS RN: 93633-92-2
CAS Name: 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfonamide hydrochloride
OPENEYE Name: 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methyl-benzenesulfonamide hydrochloride
IUPAC Name: 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfonamide hydrochloride
SYSTEMATIC NAME: 5-[2-[2-(2-methoxyphenoxy)ethylamino]-1-oxidanyl-ethyl]-2-methyl-benzenesulfonamide hydrochloride
MOLECULAR FORMULA: C18H25ClN2O5S
MOLECULAR WEIGHT: 416.9195
SMILES: CC1=C(C=C(C=C1)C(CNCCOC2=CC=CC=C2OC)O)S(=O)(=O)N.Cl
Structure:
CAS RN: 70958-86-0
CAS Name: 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfonamide hydrochloride
OPENEYE Name: 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methyl-benzenesulfonamide hydrochloride
IUPAC Name: 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfonamide hydrochloride
SYSTEMATIC NAME: 5-[2-[2-(2-methoxyphenoxy)ethylamino]-1-oxidanyl-ethyl]-2-methyl-benzenesulfonamide hydrochloride
MOLECULAR FORMULA: C18H25ClN2O5S
MOLECULAR WEIGHT: 416.9195
SMILES: CC1=C(C=C(C=C1)C(CNCCOC2=CC=CC=C2OC)O)S(=O)(=O)N.Cl
Structure:
CAS RN: 77502-96-6
CAS Name: 4-(1-aminopropyl)-N,N,3-trimethylaniline
OPENEYE Name: 4-(1-aminopropyl)-N,N,3-trimethyl-aniline
IUPAC Name: 4-(1-aminopropyl)-N,N,3-trimethylaniline
SYSTEMATIC NAME: 4-(1-azanylpropyl)-N,N,3-trimethyl-aniline
MOLECULAR FORMULA: C12H20N2
MOLECULAR WEIGHT: 192.3006
SMILES: CCC(C1=C(C=C(C=C1)N(C)C)C)N
Structure:
CAS RN: 9004-64-2
CAS Name: 4-(1-aminopropyl)-N,N,3-trimethylaniline
OPENEYE Name: 4-(1-aminopropyl)-N,N,3-trimethyl-aniline
IUPAC Name: 4-(1-aminopropyl)-N,N,3-trimethylaniline
SYSTEMATIC NAME: 4-(1-azanylpropyl)-N,N,3-trimethyl-aniline
MOLECULAR FORMULA: C12H20N2
MOLECULAR WEIGHT: 192.3006
SMILES: CCC(C1=C(C=C(C=C1)N(C)C)C)N
Structure:
CAS RN: 57101-49-2
CAS Name: 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzene-1,2-diol
OPENEYE Name: 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzene-1,2-diol
IUPAC Name: 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzene-1,2-diol
SYSTEMATIC NAME: 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzene-1,2-diol
MOLECULAR FORMULA: C9H11N3O2
MOLECULAR WEIGHT: 193.20254
SMILES: C1CN=C(N1)NC2=CC(=C(C=C2)O)O
Structure:
CAS RN: 56839-43-1
CAS Name: 1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)-1-propanone hydrochloride
OPENEYE Name: 1-(4-ethylphenyl)-2-methyl-3-(1-piperidyl)propan-1-one hydrochloride
IUPAC Name: 1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one hydrochloride
SYSTEMATIC NAME: 1-(4-ethylphenyl)-2-methyl-3-piperidin-1-yl-propan-1-one hydrochloride
MOLECULAR FORMULA: C17H26ClNO
MOLECULAR WEIGHT: 295.84744
SMILES: CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2.Cl
Structure:
CAS RN: 6636-95-9
CAS Name: 1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)-1-propanone hydrochloride
OPENEYE Name: 1-(4-ethylphenyl)-2-methyl-3-(1-piperidyl)propan-1-one hydrochloride
IUPAC Name: 1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one hydrochloride
SYSTEMATIC NAME: 1-(4-ethylphenyl)-2-methyl-3-piperidin-1-yl-propan-1-one hydrochloride
MOLECULAR FORMULA: C17H26ClNO
MOLECULAR WEIGHT: 295.84744
SMILES: CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2.Cl
Structure:
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