CAS RN: 98778-15-5
CAS Name: 3-[2-(trifluoromethyl)-10-phenothiazinyl]propanoic acid (2,5-dioxo-1-pyrrolidinyl) ester
OPENEYE Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoate
IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoate
SYSTEMATIC NAME: [2,5-bis(oxidanylidene)pyrrolidin-1-yl] 3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoate
MOLECULAR FORMULA: C20H15F3N2O4S
MOLECULAR WEIGHT: 436.40431
SMILES: C1CC(=O)N(C1=O)OC(=O)CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F
Structure:
CAS RN: 62641-67-2
CAS Name: 5-methyl-1-nitroso-1,3-diazinane-2,4-dione
OPENEYE Name: 5-methyl-1-nitroso-hexahydropyrimidine-2,4-dione
IUPAC Name: 5-methyl-1-nitroso-1,3-diazinane-2,4-dione
SYSTEMATIC NAME: 5-methyl-1-nitroso-1,3-diazinane-2,4-dione
MOLECULAR FORMULA: C5H7N3O3
MOLECULAR WEIGHT: 157.12738
SMILES: CC1CN(C(=O)NC1=O)N=O
Structure:
CAS RN: 62624-72-0
CAS Name: 4-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid
OPENEYE Name: 4-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxo-butanoic acid
IUPAC Name: 4-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid
SYSTEMATIC NAME: 4-[[(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxidanylidene-butanoic acid
MOLECULAR FORMULA: C25H34O6
MOLECULAR WEIGHT: 430.53386
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C
Structure:
CAS RN: 98736-48-2
CAS Name: (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoic acid
OPENEYE Name: (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoic acid
IUPAC Name: (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoic acid
SYSTEMATIC NAME: (2S,3R)-3-[3,4-bis(oxidanyl)phenyl]-2-(methylamino)-3-oxidanyl-propanoic acid
MOLECULAR FORMULA: C10H13NO5
MOLECULAR WEIGHT: 227.21392
SMILES: CN[C@@H]([C@@H](C1=CC(=C(C=C1)O)O)O)C(=O)O
Structure:
CAS RN: 98711-09-2
CAS Name: 2-methyl-2-propenoic acid 2-[[2,4,4,6,6-pentakis[2-(2-methyl-1-oxoprop-2-enoxy)ethoxy]-1,3,5-triaza-2$l^{5},4$l^{5},6$l^{5}-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]ethyl ester
OPENEYE Name: 2-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3,5-triaza-2$l^{5},4$l^{5},6$l^{5}-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]ethyl 2-methylprop-2-enoate
IUPAC Name: 2-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3,5-triaza-2$l^{5},4$l^{5},6$l^{5}-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]ethyl 2-methylprop-2-enoate
SYSTEMATIC NAME: 2-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3,5-triaza-2$l^{5},4$l^{5},6$l^{5}-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]ethyl 2-methylprop-2-enoate
MOLECULAR FORMULA: C36H54N3O18P3
MOLECULAR WEIGHT: 909.744543
SMILES: CC(=C)C(=O)OCCOP1(=NP(=NP(=N1)(OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C)(OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C
Structure:
CAS RN: 63384-61-2
CAS Name: 3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4H-imidazo[1,2-a]purin-9-one
OPENEYE Name: 3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4H-imidazo[1,2-a]purin-9-one
IUPAC Name: 3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[1,2-a]purin-9-one
SYSTEMATIC NAME: 3-[(3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-4H-imidazo[1,2-a]purin-9-one
MOLECULAR FORMULA: C12H13N5O5
MOLECULAR WEIGHT: 307.26212
SMILES: C1=CN2C(=O)C3=C(NC2=N1)N(C=N3)C4[C@@H]([C@@H]([C@H](O4)CO)O)O
Structure:
CAS RN: 39896-11-2
CAS Name: (2-propyl-4-pyridinyl)-sulfinylmethanamine
OPENEYE Name: (2-propyl-4-pyridyl)-sulfinyl-methanamine
IUPAC Name: (2-propylpyridin-4-yl)-sulfinylmethanamine
SYSTEMATIC NAME: (2-propylpyridin-4-yl)-sulfinyl-methanamine
MOLECULAR FORMULA: C9H12N2OS
MOLECULAR WEIGHT: 196.26938
SMILES: CCCC1=NC=CC(=C1)C(=S=O)N
Structure:
CAS RN: 62069-75-4
CAS Name: (2R,3R)-2,3-dihydroxybutanedioic acid bis(2,5-dioxo-1-pyrrolidinyl) ester
OPENEYE Name: bis(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-dihydroxybutanedioate
IUPAC Name: bis(2,5-dioxopyrrolidin-1-yl) (2R,3R)-2,3-dihydroxybutanedioate
SYSTEMATIC NAME: bis[2,5-bis(oxidanylidene)pyrrolidin-1-yl] (2R,3R)-2,3-bis(oxidanyl)butanedioate
MOLECULAR FORMULA: C12H12N2O10
MOLECULAR WEIGHT: 344.23108
SMILES: C1CC(=O)N(C1=O)OC(=O)[C@@H]([C@H](C(=O)ON2C(=O)CCC2=O)O)O
Structure:
CAS RN: 6315-80-6
CAS Name: 9-anthracenecarboxylic acid [(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(1R,3S,5S,8R,9S,10R,11R,13R,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-y
OPENEYE Name: [(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(1R,3S,5S,8R,9S,10R,11R,13R,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-4-yl]
IUPAC Name: [(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(1R,3S,5S,8R,9S,10R,11R,13R,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] anthracene-
SYSTEMATIC NAME: [(2R,3R,4R,5S,6S)-2-[[(1R,3S,5S,8R,9S,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-1,5,11,14-tetrakis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,5-bis(oxidanyl)ox
MOLECULAR FORMULA: C44H52O13
MOLECULAR WEIGHT: 788.87588
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)C5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)OC(=O)C7=C8C=CC=CC8=CC9=CC=CC=C97)O
Structure:
CAS RN: 98624-45-4
CAS Name: (2S,5R,6R)-6-[[(2R)-2-[[[[(2,5-dichloro-3,4-dihydroxyphenyl)-oxomethyl]-(3-hydroxypropyl)amino]-oxomethyl]amino]-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OPENEYE Name: (2S,5R,6R)-6-[[(2R)-2-[[(2,5-dichloro-3,4-dihydroxy-benzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-[[(2,5-dichloro-3,4-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SYSTEMATIC NAME: (2S,5R,6R)-6-[[(2R)-2-[[[2,5-bis(chloranyl)-3,4-bis(oxidanyl)phenyl]carbonyl-(3-oxidanylpropyl)carbamoyl]amino]-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
MOLECULAR FORMULA: C27H28Cl2N4O9S
MOLECULAR WEIGHT: 655.50362
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N(CCCO)C(=O)C4=CC(=C(C(=C4Cl)O)O)Cl)C(=O)O)C
Structure:
CAS RN: 61954-97-0
CAS Name: 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline; 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid
OPENEYE Name: 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline; 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetic acid
IUPAC Name: 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline; 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
SYSTEMATIC NAME: 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline; 2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoic acid
MOLECULAR FORMULA: C33H41N5O8
MOLECULAR WEIGHT: 635.70734
SMILES: CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OCC)OCC)OCC.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O
Structure:
CAS RN: 6313-34-4
CAS Name: 2-[4-(dimethylaminoazo)phenyl]acetic acid
OPENEYE Name: 2-[4-(dimethylaminoazo)phenyl]acetic acid
IUPAC Name: 2-[4-(dimethylaminodiazenyl)phenyl]acetic acid
SYSTEMATIC NAME: 2-[4-(dimethylaminodiazenyl)phenyl]ethanoic acid
MOLECULAR FORMULA: C10H13N3O2
MOLECULAR WEIGHT: 207.22912
SMILES: CN(C)N=NC1=CC=C(C=C1)CC(=O)O
Structure:
CAS RN: 61909-81-7
CAS Name: 12-hydroxyoctadecanoic acid 2-hydroxyethyl ester
OPENEYE Name: 2-hydroxyethyl 12-hydroxyoctadecanoate
IUPAC Name: 2-hydroxyethyl 12-hydroxyoctadecanoate
SYSTEMATIC NAME: 2-hydroxyethyl 12-oxidanyloctadecanoate
MOLECULAR FORMULA: C20H40O4
MOLECULAR WEIGHT: 344.5292
SMILES: CCCCCCC(CCCCCCCCCCC(=O)OCCO)O
Structure:
CAS RN: 105109-85-1
CAS Name: 12-hydroxyoctadecanoic acid 2-hydroxyethyl ester
OPENEYE Name: 2-hydroxyethyl 12-hydroxyoctadecanoate
IUPAC Name: 2-hydroxyethyl 12-hydroxyoctadecanoate
SYSTEMATIC NAME: 2-hydroxyethyl 12-oxidanyloctadecanoate
MOLECULAR FORMULA: C20H40O4
MOLECULAR WEIGHT: 344.5292
SMILES: CCCCCCC(CCCCCCCCCCC(=O)OCCO)O
Structure:
CAS RN: 61714-27-0
CAS Name: N-(6-aminohexyl)-5-chloro-1-naphthalenesulfonamide hydrochloride
OPENEYE Name: N-(6-aminohexyl)-5-chloro-naphthalene-1-sulfonamide hydrochloride
IUPAC Name: N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide hydrochloride
SYSTEMATIC NAME: N-(6-azanylhexyl)-5-chloranyl-naphthalene-1-sulfonamide hydrochloride
MOLECULAR FORMULA: C16H22Cl2N2O2S
MOLECULAR WEIGHT: 377.32908
SMILES: C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCCCCCN.Cl
Structure:
CAS RN: 70-18-8
CAS Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-mercapto-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
OPENEYE Name: (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid
IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
MOLECULAR FORMULA: C10H17N3O6S
MOLECULAR WEIGHT: 307.32348
SMILES: C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
Structure:
CAS RN: 61499-10-3
CAS Name: 4-isothiocyanatobutylbenzene
OPENEYE Name: 4-isothiocyanatobutylbenzene
IUPAC Name: 4-isothiocyanatobutylbenzene
SYSTEMATIC NAME: 4-isothiocyanatobutylbenzene
MOLECULAR FORMULA: C11H13NS
MOLECULAR WEIGHT: 191.29262
SMILES: C1=CC=C(C=C1)CCCCN=C=S
Structure:
CAS RN: 62796-26-3
CAS Name: 4-isothiocyanatobutylbenzene
OPENEYE Name: 4-isothiocyanatobutylbenzene
IUPAC Name: 4-isothiocyanatobutylbenzene
SYSTEMATIC NAME: 4-isothiocyanatobutylbenzene
MOLECULAR FORMULA: C11H13NS
MOLECULAR WEIGHT: 191.29262
SMILES: C1=CC=C(C=C1)CCCCN=C=S
Structure:
CAS RN: 61136-12-7
CAS Name: (4R)-4-[[(2S)-2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-1-oxoethyl]amino]-1-oxopropyl]amino]-5-amino-5-oxopentanoic acid
OPENEYE Name: (4R)-4-[[(2S)-2-[[2-[(1R,2R,3R)-1-[(1R)-1-acetamido-2-oxo-ethyl]-2,3,4-trihydroxy-butoxy]acetyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoic acid
IUPAC Name: (4R)-4-[[(2S)-2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
SYSTEMATIC NAME: (4R)-4-[[(2S)-2-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-tris(oxidanyl)-1-oxidanylidene-hexan-3-yl]oxyethanoylamino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoic acid
MOLECULAR FORMULA: C18H30N4O11
MOLECULAR WEIGHT: 478.451
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)CO[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O
Structure:
CAS RN: 61093-23-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H24N10O14P2
MOLECULAR WEIGHT: 690.410682
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(OCC5C([C@H]([C@@H](O5)N6C=NC7=C6NC(=NC7=O)N)O)OP(=O)(O1)O)O
Structure:
CAS RN: 60653-69-2
CAS Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-[[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl]amino]-3H-purin-6-one
OPENEYE Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-[[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl]amino]-3H-purin-6-one
IUPAC Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl]amino]-3H-purin-6-one
SYSTEMATIC NAME: 9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-[[(7R,8S,9R,10S)-7,8,9-tris(oxidanyl)-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl]amino]-3H-purin-6-one
MOLECULAR FORMULA: C30H27N5O8
MOLECULAR WEIGHT: 585.56408
SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]([C@H]([C@H]([C@@H]5O)O)O)NC6=NC(=O)C7=C(N6)N(C=N7)[C@H]8[C@@H]([C@@H]([C@H](O8)CO)O)O)C=C2
Structure:
CAS RN: 128429-34-5
CAS Name: 2-[methyl-(phenylmethyl)amino]-2-oxoacetic acid ethyl ester
OPENEYE Name: ethyl 2-[benzyl(methyl)amino]-2-oxo-acetate
IUPAC Name: ethyl 2-[benzyl(methyl)amino]-2-oxoacetate
SYSTEMATIC NAME: ethyl 2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethanoate
MOLECULAR FORMULA: C12H15NO3
MOLECULAR WEIGHT: 221.2524
SMILES: CCOC(=O)C(=O)N(C)CC1=CC=CC=C1
Structure:
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