CAS RN: 70460-59-2
CAS Name: 2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-3,4-dihydro-2H-1-benzopyran-4-one
OPENEYE Name: 2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-chroman-4-one
IUPAC Name: 2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-2,3-dihydrochromen-4-one
SYSTEMATIC NAME: 2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-2,3-dihydrochromen-4-one
MOLECULAR FORMULA: C19H20O7
MOLECULAR WEIGHT: 360.3579
SMILES: COC1=C(C(=C(C2=C1C(=O)CC(O2)C3=CC=C(C=C3)O)OC)OC)OC
Structure:
CAS RN: 4424-80-0
CAS Name: 1,3,4,5-tetrahydro-1-benzazepin-2-one
OPENEYE Name: 1,3,4,5-tetrahydro-1-benzazepin-2-one
IUPAC Name: 1,3,4,5-tetrahydro-1-benzazepin-2-one
SYSTEMATIC NAME: 1,3,4,5-tetrahydro-1-benzazepin-2-one
MOLECULAR FORMULA: C10H11NO
MOLECULAR WEIGHT: 161.20044
SMILES: C1CC2=CC=CC=C2NC(=O)C1
Structure:
CAS RN: 5430-17-1
CAS Name: 1,3,4,5-tetrahydro-1-benzazepin-2-one
OPENEYE Name: 1,3,4,5-tetrahydro-1-benzazepin-2-one
IUPAC Name: 1,3,4,5-tetrahydro-1-benzazepin-2-one
SYSTEMATIC NAME: 1,3,4,5-tetrahydro-1-benzazepin-2-one
MOLECULAR FORMULA: C10H11NO
MOLECULAR WEIGHT: 161.20044
SMILES: C1CC2=CC=CC=C2NC(=O)C1
Structure:
CAS RN: 28732-65-2
CAS Name: (4-methyl-2-pyrimidinyl)cyanamide
OPENEYE Name: (4-methylpyrimidin-2-yl)cyanamide
IUPAC Name: (4-methylpyrimidin-2-yl)cyanamide
SYSTEMATIC NAME: (4-methylpyrimidin-2-yl)cyanamide
MOLECULAR FORMULA: C6H6N4
MOLECULAR WEIGHT: 134.13864
SMILES: CC1=NC(=NC=C1)NC#N
Structure:
CAS RN: 34384-77-5
CAS Name: (4-methyl-2-pyrimidinyl)cyanamide
OPENEYE Name: (4-methylpyrimidin-2-yl)cyanamide
IUPAC Name: (4-methylpyrimidin-2-yl)cyanamide
SYSTEMATIC NAME: (4-methylpyrimidin-2-yl)cyanamide
MOLECULAR FORMULA: C6H6N4
MOLECULAR WEIGHT: 134.13864
SMILES: CC1=NC(=NC=C1)NC#N
Structure:
CAS RN: 6950-43-2
CAS Name: 5-bromo-2-nitrobenzoic acid
OPENEYE Name: 5-bromo-2-nitro-benzoic acid
IUPAC Name: 5-bromo-2-nitrobenzoic acid
SYSTEMATIC NAME: 5-bromanyl-2-nitro-benzoic acid
MOLECULAR FORMULA: C7H4BrNO4
MOLECULAR WEIGHT: 246.01496
SMILES: C1=CC(=C(C=C1Br)C(=O)O)[N+](=O)[O-]
Structure:
CAS RN: 878-88-6
CAS Name: 5-amino-4-phenyl-3-isoxazolone
OPENEYE Name: 5-amino-4-phenyl-isoxazol-3-one
IUPAC Name: 5-amino-4-phenyl-1,2-oxazol-3-one
SYSTEMATIC NAME: 5-azanyl-4-phenyl-1,2-oxazol-3-one
MOLECULAR FORMULA: C9H8N2O2
MOLECULAR WEIGHT: 176.17202
SMILES: C1=CC=C(C=C1)C2=C(ONC2=O)N
Structure:
CAS RN: 6950-33-0
CAS Name: 3-amino-2-(4-methylphenyl)sulfonyl-4-phenyl-5-isoxazolone
OPENEYE Name: 3-amino-4-phenyl-2-(p-tolylsulfonyl)isoxazol-5-one
IUPAC Name: 3-amino-2-(4-methylphenyl)sulfonyl-4-phenyl-1,2-oxazol-5-one
SYSTEMATIC NAME: 3-azanyl-2-(4-methylphenyl)sulfonyl-4-phenyl-1,2-oxazol-5-one
MOLECULAR FORMULA: C16H14N2O4S
MOLECULAR WEIGHT: 330.35836
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C(=C(C(=O)O2)C3=CC=CC=C3)N
Structure:
CAS RN: 36431-60-4
CAS Name: N-(4,6-dichloro-5-pyrimidinyl)acetamide
OPENEYE Name: N-(4,6-dichloropyrimidin-5-yl)acetamide
IUPAC Name: N-(4,6-dichloropyrimidin-5-yl)acetamide
SYSTEMATIC NAME: N-[4,6-bis(chloranyl)pyrimidin-5-yl]ethanamide
MOLECULAR FORMULA: C6H5Cl2N3O
MOLECULAR WEIGHT: 206.0294
SMILES: CC(=O)NC1=C(N=CN=C1Cl)Cl
Structure:
CAS RN: 21510-59-8
CAS Name: methanesulfonic acid 10-(3-methoxy-1,4-dioxo-2-naphthalenyl)decyl ester
OPENEYE Name: 10-(3-methoxy-1,4-dioxo-2-naphthyl)decyl methanesulfonate
IUPAC Name: 10-(3-methoxy-1,4-dioxonaphthalen-2-yl)decyl methanesulfonate
SYSTEMATIC NAME: 10-[3-methoxy-1,4-bis(oxidanylidene)naphthalen-2-yl]decyl methanesulfonate
MOLECULAR FORMULA: C22H30O6S
MOLECULAR WEIGHT: 422.535
SMILES: COC1=C(C(=O)C2=CC=CC=C2C1=O)CCCCCCCCCCOS(=O)(=O)C
Structure:
CAS RN: 476-70-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H21NO4
MOLECULAR WEIGHT: 327.37434
SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O
Structure:
CAS RN: 26238-00-6
CAS Name: methanesulfonic acid [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] ester
OPENEYE Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
IUPAC Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
SYSTEMATIC NAME: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
MOLECULAR FORMULA: C20H30O4S
MOLECULAR WEIGHT: 366.5148
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)C)CCC4=CC(=O)CC[C@]34C
Structure:
CAS RN: 3851-87-4
CAS Name: methanesulfonic acid [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester
OPENEYE Name: [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
IUPAC Name: [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
SYSTEMATIC NAME: [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
MOLECULAR FORMULA: C28H50O3S
MOLECULAR WEIGHT: 466.7598
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)C)C)C
Structure:
CAS RN: 3616-59-9
CAS Name: 4-(2,2-diethoxyethyl)morpholine
OPENEYE Name: 4-(2,2-diethoxyethyl)morpholine
IUPAC Name: 4-(2,2-diethoxyethyl)morpholine
SYSTEMATIC NAME: 4-(2,2-diethoxyethyl)morpholine
MOLECULAR FORMULA: C10H21NO3
MOLECULAR WEIGHT: 203.27864
SMILES: CCOC(CN1CCOCC1)OCC
Structure:
CAS RN: 3969-09-3
CAS Name: 2-methyl-5-phenyloxazole
OPENEYE Name: 2-methyl-5-phenyl-oxazole
IUPAC Name: 2-methyl-5-phenyl-1,3-oxazole
SYSTEMATIC NAME: 2-methyl-5-phenyl-1,3-oxazole
MOLECULAR FORMULA: C10H9NO
MOLECULAR WEIGHT: 159.18456
SMILES: CC1=NC=C(O1)C2=CC=CC=C2
Structure:
CAS RN: 3489-28-9
CAS Name: nonane-1,9-dithiol
OPENEYE Name: nonane-1,9-dithiol
IUPAC Name: nonane-1,9-dithiol
SYSTEMATIC NAME: nonane-1,9-dithiol
MOLECULAR FORMULA: C9H20S2
MOLECULAR WEIGHT: 192.3851
SMILES: C(CCCCS)CCCCS
Structure:
CAS RN: 39575-10-5
CAS Name: nonane-1,9-dithiol
OPENEYE Name: nonane-1,9-dithiol
IUPAC Name: nonane-1,9-dithiol
SYSTEMATIC NAME: nonane-1,9-dithiol
MOLECULAR FORMULA: C9H20S2
MOLECULAR WEIGHT: 192.3851
SMILES: C(CCCCS)CCCCS
Structure:
CAS RN: 78306-53-3
CAS Name: 2-[(3-carboxy-1-oxopropyl)amino]-4-(methylthio)butanoic acid
OPENEYE Name: 2-(3-carboxypropanoylamino)-4-methylsulfanyl-butanoic acid
IUPAC Name: 2-(3-carboxypropanoylamino)-4-methylsulfanylbutanoic acid
SYSTEMATIC NAME: 4-methylsulfanyl-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanoic acid
MOLECULAR FORMULA: C9H15NO5S
MOLECULAR WEIGHT: 249.2841
SMILES: CSCCC(C(=O)O)NC(=O)CCC(=O)O
Structure:
CAS RN: 7251-62-9
CAS Name: 3-(pyridin-4-ylmethylamino)-1-propanol
OPENEYE Name: 3-(4-pyridylmethylamino)propan-1-ol
IUPAC Name: 3-(pyridin-4-ylmethylamino)propan-1-ol
SYSTEMATIC NAME: 3-(pyridin-4-ylmethylamino)propan-1-ol
MOLECULAR FORMULA: C9H14N2O
MOLECULAR WEIGHT: 166.22026
SMILES: C1=CN=CC=C1CNCCCO
Structure:
CAS RN: 6950-99-8
CAS Name: 3-(2-pyridinylmethylamino)-1-propanol
OPENEYE Name: 3-(2-pyridylmethylamino)propan-1-ol
IUPAC Name: 3-(pyridin-2-ylmethylamino)propan-1-ol
SYSTEMATIC NAME: 3-(pyridin-2-ylmethylamino)propan-1-ol
MOLECULAR FORMULA: C9H14N2O
MOLECULAR WEIGHT: 166.22026
SMILES: C1=CC=NC(=C1)CNCCCO
Structure:
CAS RN: 93093-36-8
CAS Name: (2,4,5-trimethylphenyl)methanamine
OPENEYE Name: (2,4,5-trimethylphenyl)methanamine
IUPAC Name: (2,4,5-trimethylphenyl)methanamine
SYSTEMATIC NAME: (2,4,5-trimethylphenyl)methanamine
MOLECULAR FORMULA: C10H15N
MOLECULAR WEIGHT: 149.2328
SMILES: CC1=CC(=C(C=C1C)CN)C
Structure:
CAS RN: 622-47-9
CAS Name: 2-(4-methylphenyl)acetic acid
OPENEYE Name: 2-(p-tolyl)acetic acid
IUPAC Name: 2-(4-methylphenyl)acetic acid
SYSTEMATIC NAME: 2-(4-methylphenyl)ethanoic acid
MOLECULAR FORMULA: C9H10O2
MOLECULAR WEIGHT: 150.1745
SMILES: CC1=CC=C(C=C1)CC(=O)O
Structure:
CAS RN: 65847-12-3
CAS Name: 2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
OPENEYE Name: 2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
IUPAC Name: 2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SYSTEMATIC NAME: 2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
MOLECULAR FORMULA: C12H16N2O
MOLECULAR WEIGHT: 204.26824
SMILES: CC1CC(=O)NC2=C(N1)C=C(C(=C2)C)C
Structure:
CAS RN: 2082-80-6
CAS Name: phosphorous acid trioctadecyl ester
OPENEYE Name: trioctadecyl phosphite
IUPAC Name: trioctadecyl phosphite
SYSTEMATIC NAME: trioctadecyl phosphite
MOLECULAR FORMULA: C54H111O3P
MOLECULAR WEIGHT: 839.431101
SMILES: CCCCCCCCCCCCCCCCCCOP(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
Structure:
CAS RN: 6959-64-4
CAS Name: 2-hydroxypropanethioic S-acid
OPENEYE Name: 2-hydroxypropanethioic S-acid
IUPAC Name: 2-hydroxypropanethioic S-acid
SYSTEMATIC NAME: 2-oxidanylpropanethioic S-acid
MOLECULAR FORMULA: C3H6O2S
MOLECULAR WEIGHT: 106.14354
SMILES: CC(C(=O)S)O
Structure:
CAS RN: 550-33-4
CAS Name: 2-(hydroxymethyl)-5-(9-purinyl)oxolane-3,4-diol
OPENEYE Name: 2-(hydroxymethyl)-5-purin-9-yl-tetrahydrofuran-3,4-diol
IUPAC Name: 2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol
SYSTEMATIC NAME: 2-(hydroxymethyl)-5-purin-9-yl-oxolane-3,4-diol
MOLECULAR FORMULA: C10H12N4O4
MOLECULAR WEIGHT: 252.22668
SMILES: C1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O
Structure:
CAS RN: 7595-44-0
CAS Name: 2-(hydroxymethyl)-5-(9-purinyl)oxolane-3,4-diol
OPENEYE Name: 2-(hydroxymethyl)-5-purin-9-yl-tetrahydrofuran-3,4-diol
IUPAC Name: 2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol
SYSTEMATIC NAME: 2-(hydroxymethyl)-5-purin-9-yl-oxolane-3,4-diol
MOLECULAR FORMULA: C10H12N4O4
MOLECULAR WEIGHT: 252.22668
SMILES: C1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O
Structure:
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