CAS RN: 87376-15-6
CAS Name: 5-[2-[(2-bromo-1-oxoethyl)amino]ethylamino]-1-naphthalenesulfonic acid
OPENEYE Name: 5-[2-[(2-bromoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid
IUPAC Name: 5-[2-[(2-bromoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid
SYSTEMATIC NAME: 5-[2-(2-bromanylethanoylamino)ethylamino]naphthalene-1-sulfonic acid
MOLECULAR FORMULA: C14H15BrN2O4S
MOLECULAR WEIGHT: 387.2489
SMILES: C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)NCCNC(=O)CBr
Structure:
CAS RN: 87375-90-4
CAS Name: 2-(aminomethyl)-2-propenoic acid methyl ester
OPENEYE Name: methyl 2-(aminomethyl)prop-2-enoate
IUPAC Name: methyl 2-(aminomethyl)prop-2-enoate
SYSTEMATIC NAME: methyl 2-(aminomethyl)prop-2-enoate
MOLECULAR FORMULA: C5H9NO2
MOLECULAR WEIGHT: 115.13046
SMILES: COC(=O)C(=C)CN
Structure:
CAS RN: 87373-98-6
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-carboxylic acid; [(2R,3S)-3-methyl-2-oxiranyl]phosphonic acid
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-carboxylic acid; [(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
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-carboxylic acid; [(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
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-carboxylic acid; [(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
MOLECULAR FORMULA: C19H26N3O9PS
MOLECULAR WEIGHT: 503.463201
SMILES: C[C@H]1[C@H](O1)P(=O)(O)O.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: 87372-75-6
CAS Name: 2-methyl-1-phenyl-2-(3-pyridinyl)-1-propanone
OPENEYE Name: 2-methyl-1-phenyl-2-(3-pyridyl)propan-1-one
IUPAC Name: 2-methyl-1-phenyl-2-pyridin-3-ylpropan-1-one
SYSTEMATIC NAME: 2-methyl-1-phenyl-2-pyridin-3-yl-propan-1-one
MOLECULAR FORMULA: C15H15NO
MOLECULAR WEIGHT: 225.2857
SMILES: CC(C)(C1=CN=CC=C1)C(=O)C2=CC=CC=C2
Structure:
CAS RN: 87367-08-6
CAS Name: 3-(diethylamino)-N-(4-hydroxy-2-methoxy-9,10-dioxo-1-anthracenyl)propanamide hydrochloride
OPENEYE Name: 3-(diethylamino)-N-(4-hydroxy-2-methoxy-9,10-dioxo-1-anthryl)propanamide hydrochloride
IUPAC Name: 3-(diethylamino)-N-(4-hydroxy-2-methoxy-9,10-dioxoanthracen-1-yl)propanamide hydrochloride
SYSTEMATIC NAME: 3-(diethylamino)-N-[2-methoxy-4-oxidanyl-9,10-bis(oxidanylidene)anthracen-1-yl]propanamide hydrochloride
MOLECULAR FORMULA: C22H25ClN2O5
MOLECULAR WEIGHT: 432.8973
SMILES: CCN(CC)CCC(=O)NC1=C(C=C(C2=C1C(=O)C3=CC=CC=C3C2=O)O)OC.Cl
Structure:
CAS RN: 87367-05-3
CAS Name: 3-(diethylamino)-N-(4-hydroxy-9,10-dioxo-1-anthracenyl)propanamide
OPENEYE Name: 3-(diethylamino)-N-(4-hydroxy-9,10-dioxo-1-anthryl)propanamide
IUPAC Name: 3-(diethylamino)-N-(4-hydroxy-9,10-dioxoanthracen-1-yl)propanamide
SYSTEMATIC NAME: 3-(diethylamino)-N-[4-oxidanyl-9,10-bis(oxidanylidene)anthracen-1-yl]propanamide
MOLECULAR FORMULA: C21H22N2O4
MOLECULAR WEIGHT: 366.41038
SMILES: CCN(CC)CCC(=O)NC1=C2C(=C(C=C1)O)C(=O)C3=CC=CC=C3C2=O
Structure:
CAS RN: 87367-07-5
CAS Name: 3-(diethylamino)-N-(4-hydroxy-9,10-dioxo-1-anthracenyl)propanamide hydrochloride
OPENEYE Name: 3-(diethylamino)-N-(4-hydroxy-9,10-dioxo-1-anthryl)propanamide hydrochloride
IUPAC Name: 3-(diethylamino)-N-(4-hydroxy-9,10-dioxoanthracen-1-yl)propanamide hydrochloride
SYSTEMATIC NAME: 3-(diethylamino)-N-[4-oxidanyl-9,10-bis(oxidanylidene)anthracen-1-yl]propanamide hydrochloride
MOLECULAR FORMULA: C21H23ClN2O4
MOLECULAR WEIGHT: 402.87132
SMILES: CCN(CC)CCC(=O)NC1=C2C(=C(C=C1)O)C(=O)C3=CC=CC=C3C2=O.Cl
Structure:
CAS RN: 87359-44-2
CAS Name: 2-(2-methoxy-4-methylsulfonylphenyl)-3H-imidazo[4,5-c]pyridine hydrochloride
OPENEYE Name: 2-(2-methoxy-4-methylsulfonyl-phenyl)-3H-imidazo[4,5-c]pyridine hydrochloride
IUPAC Name: 2-(2-methoxy-4-methylsulfonylphenyl)-3H-imidazo[4,5-c]pyridine hydrochloride
SYSTEMATIC NAME: 2-(2-methoxy-4-methylsulfonyl-phenyl)-3H-imidazo[4,5-c]pyridine hydrochloride
MOLECULAR FORMULA: C14H14ClN3O3S
MOLECULAR WEIGHT: 339.79726
SMILES: COC1=C(C=CC(=C1)S(=O)(=O)C)C2=NC3=C(N2)C=NC=C3.Cl
Structure:
CAS RN: 87344-05-6
CAS Name: 2-[[2-[1-methyl-5-[(4-methylphenyl)-oxomethyl]-2-pyrrolyl]-1-oxoethyl]amino]acetic acid
OPENEYE Name: 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetic acid
IUPAC Name: 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetic acid
SYSTEMATIC NAME: 2-[2-[1-methyl-5-(4-methylphenyl)carbonyl-pyrrol-2-yl]ethanoylamino]ethanoic acid
MOLECULAR FORMULA: C17H18N2O4
MOLECULAR WEIGHT: 314.33582
SMILES: CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)NCC(=O)O
Structure:
CAS RN: 87321-06-0
CAS Name: 8-(5-aminopentan-2-ylamino)-6-hydroxy-1H-quinolin-5-one
OPENEYE Name: 8-[(4-amino-1-methyl-butyl)amino]-6-hydroxy-1H-quinolin-5-one
IUPAC Name: 8-(5-aminopentan-2-ylamino)-6-hydroxy-1H-quinolin-5-one
SYSTEMATIC NAME: 8-(5-azanylpentan-2-ylamino)-6-oxidanyl-1H-quinolin-5-one
MOLECULAR FORMULA: C14H19N3O2
MOLECULAR WEIGHT: 261.31956
SMILES: CC(CCCN)NC1=C2C(=CC=CN2)C(=O)C(=C1)O
Structure:
CAS RN: 87303-94-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H18OS2
MOLECULAR WEIGHT: 338.48632
SMILES: C[C@]12CCC3=C(C1=CCC2=O)CSC4=C3SCC5=CC=CC=C54
Structure:
CAS RN: 87255-09-2
CAS Name: 8-ethenyl-2,3-dimethoxy-8-methyl-5-(1-methylethenyl)-6,7-dihydro-5H-naphthalene-1,4-dione
OPENEYE Name: 5-isopropenyl-2,3-dimethoxy-8-methyl-8-vinyl-6,7-dihydro-5H-naphthalene-1,4-dione
IUPAC Name: 8-ethenyl-2,3-dimethoxy-8-methyl-5-prop-1-en-2-yl-6,7-dihydro-5H-naphthalene-1,4-dione
SYSTEMATIC NAME: 8-ethenyl-2,3-dimethoxy-8-methyl-5-prop-1-en-2-yl-6,7-dihydro-5H-naphthalene-1,4-dione
MOLECULAR FORMULA: C18H22O4
MOLECULAR WEIGHT: 302.36488
SMILES: CC(=C)C1CCC(C2=C1C(=O)C(=C(C2=O)OC)OC)(C)C=C
Structure:
CAS RN: 87254-95-3
CAS Name: (5R)-2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid
OPENEYE Name: (5R)-2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid
IUPAC Name: (5R)-2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid
SYSTEMATIC NAME: (5R)-2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid
MOLECULAR FORMULA: C7H9NO4S
MOLECULAR WEIGHT: 203.21566
SMILES: C1CSCC(=N[C@H]1C(=O)O)C(=O)O
Structure:
CAS RN: 87254-91-9
CAS Name: 2-[[2-(methylthio)-1-oxopropyl]amino]acetic acid
OPENEYE Name: 2-(2-methylsulfanylpropanoylamino)acetic acid
IUPAC Name: 2-(2-methylsulfanylpropanoylamino)acetic acid
SYSTEMATIC NAME: 2-(2-methylsulfanylpropanoylamino)ethanoic acid
MOLECULAR FORMULA: C6H11NO3S
MOLECULAR WEIGHT: 177.22144
SMILES: CC(C(=O)NCC(=O)O)SC
Structure:
CAS RN: 87251-90-9
CAS Name: 1-dodecyl-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridin-1-iumcarboxaldehyde chloride
OPENEYE Name: 1-dodecyl-3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridin-1-ium-4-carbaldehyde chloride
IUPAC Name: 1-dodecyl-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium-4-carbaldehyde chloride
SYSTEMATIC NAME: 1-dodecyl-5-(hydroxymethyl)-2-methyl-3-oxidanyl-pyridin-1-ium-4-carbaldehyde chloride
MOLECULAR FORMULA: C20H34ClNO3
MOLECULAR WEIGHT: 371.94186
SMILES: CCCCCCCCCCCC[N+]1=C(C(=C(C(=C1)CO)C=O)O)C.[Cl-]
Structure:
CAS RN: 87237-39-6
CAS Name: (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methylbutanamide
OPENEYE Name: (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanamide
IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanamide
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanamide
MOLECULAR FORMULA: C14H21N3O3
MOLECULAR WEIGHT: 279.33484
SMILES: CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
Structure:
CAS RN: 87233-23-6
CAS Name: (2-acetyloxy-3-hexadecoxypropoxy)-[2-(trimethylammonio)ethyl]phosphinate
OPENEYE Name: (2-acetoxy-3-hexadecoxy-propoxy)-[2-(trimethylammonio)ethyl]phosphinate
IUPAC Name: (2-acetyloxy-3-hexadecoxypropoxy)-[2-(trimethylazaniumyl)ethyl]phosphinate
SYSTEMATIC NAME: (2-acetyloxy-3-hexadecoxy-propoxy)-[2-(trimethylazaniumyl)ethyl]phosphinate
MOLECULAR FORMULA: C26H54NO6P
MOLECULAR WEIGHT: 507.683821
SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)(CC[N+](C)(C)C)[O-])OC(=O)C
Structure:
CAS RN: 87230-85-1
CAS Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]hexanoic acid
OPENEYE Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
SYSTEMATIC NAME: (2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-oxidanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
MOLECULAR FORMULA: C17H29N7O6
MOLECULAR WEIGHT: 427.45546
SMILES: C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)CN
Structure:
CAS RN: 87205-45-6
CAS Name: (2R)-2-[[(2R)-2-amino-3-chloro-1-oxopropyl]amino]-3-chloropropanoic acid
OPENEYE Name: (2R)-2-[[(2R)-2-amino-3-chloro-propanoyl]amino]-3-chloro-propanoic acid
IUPAC Name: (2R)-2-[[(2R)-2-amino-3-chloropropanoyl]amino]-3-chloropropanoic acid
SYSTEMATIC NAME: (2R)-2-[[(2R)-2-azanyl-3-chloranyl-propanoyl]amino]-3-chloranyl-propanoic acid
MOLECULAR FORMULA: C6H10Cl2N2O3
MOLECULAR WEIGHT: 229.0612
SMILES: C([C@@H](C(=O)N[C@@H](CCl)C(=O)O)N)Cl
Structure:
CAS RN: 87198-89-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C28H23FN2O9S
MOLECULAR WEIGHT: 582.553623
SMILES: C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C(=O)OC4=CC=C(C=C4)CCC(=O)ON5C(=O)CCC5=O.[O-]S(=O)(=O)F
Structure:
CAS RN: 87198-64-9
CAS Name: 1-[2-(4-methoxyphenyl)phenyl]-2-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]ethanone
OPENEYE Name: 1-[2-(4-methoxyphenyl)phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
IUPAC Name: 1-[2-(4-methoxyphenyl)phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
SYSTEMATIC NAME: 1-[2-(4-methoxyphenyl)phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
MOLECULAR FORMULA: C27H29NO3
MOLECULAR WEIGHT: 415.52406
SMILES: COC1=CC=C(C=C1)C2=CC=CC=C2C(=O)CC3=CC=C(C=C3)OCCN4CCCC4
Structure:
CAS RN: 87189-13-7
CAS Name: (8R,9S,13S,14S,17S)-17-(3-aminopropylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
OPENEYE Name: (8R,9S,13S,14S,17S)-17-(3-aminopropylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
IUPAC Name: (8R,9S,13S,14S,17S)-17-(3-aminopropylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SYSTEMATIC NAME: (8R,9S,13S,14S,17S)-17-(3-azanylpropylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
MOLECULAR FORMULA: C21H32N2O
MOLECULAR WEIGHT: 328.49158
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCN)CCC4=C3C=CC(=C4)O
Structure:
CAS RN: 87186-60-5
CAS Name: 1-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]-4-piperidinol
OPENEYE Name: 1-[5,6-bis(p-tolyl)-1,2,4-triazin-3-yl]piperidin-4-ol
IUPAC Name: 1-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperidin-4-ol
SYSTEMATIC NAME: 1-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperidin-4-ol
MOLECULAR FORMULA: C22H24N4O
MOLECULAR WEIGHT: 360.45216
SMILES: CC1=CC=C(C=C1)C2=C(N=NC(=N2)N3CCC(CC3)O)C4=CC=C(C=C4)C
Structure:
CAS RN: 87173-03-3
CAS Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[2,3-bis(1-oxohexadecoxy)propylthio]-1-oxo-2-(1-oxohexadecylamino)propyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]propanoic acid
OPENEYE Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]amino]propanoic acid
IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]propanoic acid
MOLECULAR FORMULA: C67H124N6O14S
MOLECULAR WEIGHT: 1269.79826
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)O
Structure:
CAS RN: 87171-83-3
CAS Name: 3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-10-pyrimido[1,2-a]purinone
OPENEYE Name: 3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimido[1,2-a]purin-10-one
IUPAC Name: 3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[1,2-a]purin-10-one
SYSTEMATIC NAME: 3-[(2S,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimido[1,2-a]purin-10-one
MOLECULAR FORMULA: C13H13N5O4
MOLECULAR WEIGHT: 303.27342
SMILES: C1[C@@H]([C@H](O[C@@H]1N2C=NC3=C2N=C4N=CC=CN4C3=O)CO)O
Structure:
CAS RN: 87168-24-9
CAS Name: (2R)-2-[(1S)-1-hydroxy-1-[(3R,8R,9S,10R,13S,14R,17R)-3,14,17-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
OPENEYE Name: (2R)-2-[(1S)-1-hydroxy-1-[(3R,8R,9S,10R,13S,14R,17R)-3,14,17-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
IUPAC Name: (2R)-2-[(1S)-1-hydroxy-1-[(3R,8R,9S,10R,13S,14R,17R)-3,14,17-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
SYSTEMATIC NAME: (2R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-10,13-dimethyl-3,14,17-tris(oxidanyl)-1-oxidanylidene-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-1-oxidanyl-ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
MOLECULAR FORMULA: C28H40O7
MOLECULAR WEIGHT: 488.613
SMILES: CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C[C@@H](C5)O)C)C)O)O)O)C
Structure:
CAS RN: 87147-90-8
CAS Name: (2S)-2-amino-3-(1-pyrenyl)propanoic acid
OPENEYE Name: (2S)-2-amino-3-pyren-1-yl-propanoic acid
IUPAC Name: (2S)-2-amino-3-pyren-1-ylpropanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-3-pyren-1-yl-propanoic acid
MOLECULAR FORMULA: C19H15NO2
MOLECULAR WEIGHT: 289.3279
SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C[C@@H](C(=O)O)N
Structure:
CAS RN: 1008-52-2
CAS Name: 3,3-bis(1-aziridinyl)propanoic acid methyl ester
OPENEYE Name: methyl 3,3-bis(aziridin-1-yl)propanoate
IUPAC Name: methyl 3,3-bis(aziridin-1-yl)propanoate
SYSTEMATIC NAME: methyl 3,3-bis(aziridin-1-yl)propanoate
MOLECULAR FORMULA: C8H14N2O2
MOLECULAR WEIGHT: 170.20896
SMILES: COC(=O)CC(N1CC1)N2CC2
Structure:
CAS RN: 728-39-2
CAS Name: 4-(1-aminoethyl)-2,6-ditert-butylphenol
OPENEYE Name: 4-(1-aminoethyl)-2,6-ditert-butyl-phenol
IUPAC Name: 4-(1-aminoethyl)-2,6-ditert-butylphenol
SYSTEMATIC NAME: 4-(1-azanylethyl)-2,6-ditert-butyl-phenol
MOLECULAR FORMULA: C16H27NO
MOLECULAR WEIGHT: 249.39168
SMILES: CC(C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)N
Structure:
CAS RN: 1025-73-6
CAS Name: 4-(1-aminoethyl)-2,6-ditert-butylphenol hydrochloride
OPENEYE Name: 4-(1-aminoethyl)-2,6-ditert-butyl-phenol hydrochloride
IUPAC Name: 4-(1-aminoethyl)-2,6-ditert-butylphenol hydrochloride
SYSTEMATIC NAME: 4-(1-azanylethyl)-2,6-ditert-butyl-phenol hydrochloride
MOLECULAR FORMULA: C16H28ClNO
MOLECULAR WEIGHT: 285.85262
SMILES: CC(C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)N.Cl
Structure:
CAS RN: 87138-77-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C24H29ClF2O5
MOLECULAR WEIGHT: 470.933866
SMILES: C[C@]12C[C@@H](C3([C@H]([C@@H]1C[C@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CC(=C5[C@@]3(C=CC(=C5)Cl)C)F)F)O
Structure:
CAS RN: 1020-94-6
CAS Name: 1,4-bis(2-chloroethyl)-1,4-diazoniabicyclo[2.2.1]heptane diperchlorate
OPENEYE Name: 1,4-bis(2-chloroethyl)-1,4-diazoniabicyclo[2.2.1]heptane diperchlorate
IUPAC Name: 1,4-bis(2-chloroethyl)-1,4-diazoniabicyclo[2.2.1]heptane diperchlorate
SYSTEMATIC NAME: 1,4-bis(2-chloroethyl)-1,4-diazoniabicyclo[2.2.1]heptane diperchlorate
MOLECULAR FORMULA: C9H18Cl4N2O8
MOLECULAR WEIGHT: 424.05982
SMILES: C1C[N+]2(CC[N+]1(C2)CCCl)CCCl.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Structure:
CAS RN: 933750-04-0
CAS Name: N-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-imidazol-2-amine hydrochloride
OPENEYE Name: N-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-imidazol-2-amine hydrochloride
IUPAC Name: N-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-imidazol-2-amine hydrochloride
SYSTEMATIC NAME: N-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-imidazol-2-amine hydrochloride
MOLECULAR FORMULA: C11H16ClN3O2
MOLECULAR WEIGHT: 257.71664
SMILES: COC1=C(C=C(C=C1)NC2=NCCN2)OC.Cl
Structure:
CAS RN: 25537-46-6
CAS Name: 1-hydroxy-4-quinolinimine hydrochloride
OPENEYE Name: 1-hydroxyquinolin-4-imine hydrochloride
IUPAC Name: 1-hydroxyquinolin-4-imine hydrochloride
SYSTEMATIC NAME: 1-oxidanylquinolin-4-imine hydrochloride
MOLECULAR FORMULA: C9H9ClN2O
MOLECULAR WEIGHT: 196.63356
SMILES: C1=CC=C2C(=C1)C(=N)C=CN2O.Cl
Structure:
CAS RN: 1008-03-3
CAS Name: 1-hydroxy-4-quinolinimine hydrochloride
OPENEYE Name: 1-hydroxyquinolin-4-imine hydrochloride
IUPAC Name: 1-hydroxyquinolin-4-imine hydrochloride
SYSTEMATIC NAME: 1-oxidanylquinolin-4-imine hydrochloride
MOLECULAR FORMULA: C9H9ClN2O
MOLECULAR WEIGHT: 196.63356
SMILES: C1=CC=C2C(=C1)C(=N)C=CN2O.Cl
Structure:
CAS RN: 87075-33-0
CAS Name: sulfuric acid [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-naphthalenyl] ester
OPENEYE Name: [4-[2-hydroxy-3-(isopropylamino)propoxy]-1-naphthyl] hydrogen sulfate
IUPAC Name: [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl] hydrogen sulfate
SYSTEMATIC NAME: [4-[2-oxidanyl-3-(propan-2-ylamino)propoxy]naphthalen-1-yl] hydrogen sulfate
MOLECULAR FORMULA: C16H21NO6S
MOLECULAR WEIGHT: 355.40604
SMILES: CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)OS(=O)(=O)O)O
Structure:
CAS RN: 15899-00-0
CAS Name: 2,4,6-trimethylpyrylium
OPENEYE Name: 2,4,6-trimethylpyrylium
IUPAC Name: 2,4,6-trimethylpyrylium
SYSTEMATIC NAME: 2,4,6-trimethylpyrylium
MOLECULAR FORMULA: C8H11O+
MOLECULAR WEIGHT: 123.17234
SMILES: CC1=CC(=[O+]C(=C1)C)C
Structure:
CAS RN: 113600-17-2
CAS Name: 8-fluorobenzo[k]fluoranthene
OPENEYE Name: 8-fluorobenzo[k]fluoranthene
IUPAC Name: 8-fluorobenzo[k]fluoranthene
SYSTEMATIC NAME: 8-fluoranylbenzo[k]fluoranthene
MOLECULAR FORMULA: C20H11F
MOLECULAR WEIGHT: 270.299743
SMILES: C1=CC2=C3C(=C1)C4=C(C3=CC=C2)C=C5C(=C4)C=CC=C5F
Structure:
CAS RN: 113600-15-0
CAS Name: 9-fluorobenzo[k]fluoranthene
OPENEYE Name: 9-fluorobenzo[k]fluoranthene
IUPAC Name: 9-fluorobenzo[k]fluoranthene
SYSTEMATIC NAME: 9-fluoranylbenzo[k]fluoranthene
MOLECULAR FORMULA: C20H11F
MOLECULAR WEIGHT: 270.299743
SMILES: C1=CC2=C3C(=C1)C4=C(C3=CC=C2)C=C5C=C(C=CC5=C4)F
Structure:
CAS RN: 112757-46-7
CAS Name: N-[8-(9-acridinylamino)octyl]-4-nitrobenzamide hydrochloride
OPENEYE Name: N-[8-(acridin-9-ylamino)octyl]-4-nitro-benzamide hydrochloride
IUPAC Name: N-[8-(acridin-9-ylamino)octyl]-4-nitrobenzamide hydrochloride
SYSTEMATIC NAME: N-[8-(acridin-9-ylamino)octyl]-4-nitro-benzamide hydrochloride
MOLECULAR FORMULA: C28H31ClN4O3
MOLECULAR WEIGHT: 507.02374
SMILES: C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCCCNC(=O)C4=CC=C(C=C4)[N+](=O)[O-].Cl
Structure:
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