CAS RN: 80882-69-5
CAS Name: 2-methyl-4-(2-methyl-1H-imidazol-5-yl)pyridine
OPENEYE Name: 2-methyl-4-(2-methyl-1H-imidazol-5-yl)pyridine
IUPAC Name: 2-methyl-4-(2-methyl-1H-imidazol-5-yl)pyridine
SYSTEMATIC NAME: 2-methyl-4-(2-methyl-1H-imidazol-5-yl)pyridine
MOLECULAR FORMULA: C10H11N3
MOLECULAR WEIGHT: 173.21444
SMILES: CC1=NC=CC(=C1)C2=CN=C(N2)C
Structure:
CAS RN: 85351-27-5
CAS Name: 2-(1-oxohexadecylthio)acetic acid
OPENEYE Name: 2-hexadecanoylsulfanylacetic acid
IUPAC Name: 2-hexadecanoylsulfanylacetic acid
SYSTEMATIC NAME: 2-hexadecanoylsulfanylethanoic acid
MOLECULAR FORMULA: C18H34O3S
MOLECULAR WEIGHT: 330.52576
SMILES: CCCCCCCCCCCCCCCC(=O)SCC(=O)O
Structure:
CAS RN: 80832-89-9
CAS Name: 5-(5-hydroxyhex-3-yn-2-yl)-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
OPENEYE Name: 5-allyl-5-(4-hydroxy-1-methyl-pent-2-ynyl)-1-methyl-hexahydropyrimidine-2,4,6-trione
IUPAC Name: 5-(5-hydroxyhex-3-yn-2-yl)-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SYSTEMATIC NAME: 1-methyl-5-(5-oxidanylhex-3-yn-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
MOLECULAR FORMULA: C14H18N2O4
MOLECULAR WEIGHT: 278.30372
SMILES: CC(C#CC(C)O)C1(C(=O)NC(=O)N(C1=O)C)CC=C
Structure:
CAS RN: 80809-95-6
CAS Name: 2-(12-hydroxydodeca-5,10-diynyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
OPENEYE Name: 2-(12-hydroxydodeca-5,10-diynyl)-5,6-dimethoxy-3-methyl-1,4-benzoquinone
IUPAC Name: 2-(12-hydroxydodeca-5,10-diynyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SYSTEMATIC NAME: 2,3-dimethoxy-5-methyl-6-(12-oxidanyldodeca-5,10-diynyl)cyclohexa-2,5-diene-1,4-dione
MOLECULAR FORMULA: C21H26O5
MOLECULAR WEIGHT: 358.42814
SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCC#CCCCC#CCO
Structure:
CAS RN: 853-17-8
CAS Name: (6R)-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-heptanone
OPENEYE Name: (6R)-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptan-3-one
IUPAC Name: (6R)-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
SYSTEMATIC NAME: (6R)-2-methyl-6-[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxidanyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
MOLECULAR FORMULA: C30H50O2
MOLECULAR WEIGHT: 442.7168
SMILES: C[C@H](CCC(=O)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
Structure:
CAS RN: 85317-52-8
CAS Name: (2S)-N-[2-[[(2R)-2-amino-3-methyl-1-oxobutyl]amino]-1-oxoethyl]-5-(diaminomethylideneamino)-2-(4-nitroanilino)pentanamide
OPENEYE Name: (2S)-N-[2-[[(2R)-2-amino-3-methyl-butanoyl]amino]acetyl]-5-guanidino-2-(4-nitroanilino)pentanamide
IUPAC Name: (2S)-N-[2-[[(2R)-2-amino-3-methylbutanoyl]amino]acetyl]-5-(diaminomethylideneamino)-2-(4-nitroanilino)pentanamide
SYSTEMATIC NAME: (2S)-N-[2-[[(2R)-2-azanyl-3-methyl-butanoyl]amino]ethanoyl]-5-[bis(azanyl)methylideneamino]-2-[(4-nitrophenyl)amino]pentanamide
MOLECULAR FORMULA: C19H30N8O5
MOLECULAR WEIGHT: 450.4921
SMILES: CC(C)[C@H](C(=O)NCC(=O)NC(=O)[C@H](CCCN=C(N)N)NC1=CC=C(C=C1)[N+](=O)[O-])N
Structure:
CAS RN: 85303-90-8
CAS Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(7H-purin-6-ylthio)-2-oxanecarboxamide
OPENEYE Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(7H-purin-6-ylsulfanyl)tetrahydropyran-2-carboxamide
IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(7H-purin-6-ylsulfanyl)oxane-2-carboxamide
SYSTEMATIC NAME: (2S,3S,4S,5R,6S)-3,4,5-tris(oxidanyl)-6-(7H-purin-6-ylsulfanyl)oxane-2-carboxamide
MOLECULAR FORMULA: C11H13N5O5S
MOLECULAR WEIGHT: 327.31642
SMILES: C1=NC2=C(N1)C(=NC=N2)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)N)O)O)O
Structure:
CAS RN: 85232-93-5
CAS Name: (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
OPENEYE Name: (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
IUPAC Name: (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SYSTEMATIC NAME: (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-5,6-dimethyl-3,4-bis(oxidanyl)heptan-2-yl]-10,13-dimethyl-2,3-bis(oxidanyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
MOLECULAR FORMULA: C28H48O5
MOLECULAR WEIGHT: 464.67772
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
Structure:
CAS RN: 80736-41-0
CAS Name: (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
OPENEYE Name: (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
IUPAC Name: (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SYSTEMATIC NAME: (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-5,6-dimethyl-3,4-bis(oxidanyl)heptan-2-yl]-10,13-dimethyl-2,3-bis(oxidanyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
MOLECULAR FORMULA: C28H48O5
MOLECULAR WEIGHT: 464.67772
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
Structure:
CAS RN: 85221-19-8
CAS Name: (3R,5R,7S,10S,13R,17R)-17-[(2R)-butan-2-yl]-3-(4,4-dimethyl-5H-oxazol-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
OPENEYE Name: (3R,5R,7S,10S,13R,17R)-3-(4,4-dimethyl-5H-oxazol-2-yl)-10,13-dimethyl-17-[(1R)-1-methylpropyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
IUPAC Name: (3R,5R,7S,10S,13R,17R)-17-[(2R)-butan-2-yl]-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
SYSTEMATIC NAME: (3R,5R,7S,10S,13R,17R)-17-[(2R)-butan-2-yl]-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
MOLECULAR FORMULA: C28H47NO3
MOLECULAR WEIGHT: 445.67768
SMILES: CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2[C@H](C[C@H]4[C@@]3(CC[C@@](C4)(C5=NC(CO5)(C)C)O)C)O)C
Structure:
CAS RN: 80724-93-2
CAS Name: (3R,5R,7S,10S,13R,17R)-17-[(2R)-butan-2-yl]-3-(4,4-dimethyl-5H-oxazol-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
OPENEYE Name: (3R,5R,7S,10S,13R,17R)-3-(4,4-dimethyl-5H-oxazol-2-yl)-10,13-dimethyl-17-[(1R)-1-methylpropyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
IUPAC Name: (3R,5R,7S,10S,13R,17R)-17-[(2R)-butan-2-yl]-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
SYSTEMATIC NAME: (3R,5R,7S,10S,13R,17R)-17-[(2R)-butan-2-yl]-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
MOLECULAR FORMULA: C28H47NO3
MOLECULAR WEIGHT: 445.67768
SMILES: CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2[C@H](C[C@H]4[C@@]3(CC[C@@](C4)(C5=NC(CO5)(C)C)O)C)O)C
Structure:
CAS RN: 80708-30-1
CAS Name: 5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
OPENEYE Name: 5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
IUPAC Name: 5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
SYSTEMATIC NAME: 5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
MOLECULAR FORMULA: C10H8N4O2
MOLECULAR WEIGHT: 216.19612
SMILES: CN1C2=CC=CC=C2N3C(=NNC3=O)C1=O
Structure:
CAS RN: 851808-05-4
CAS Name: N-[2-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]ethyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester
OPENEYE Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]ethyl]carbamate
IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]ethyl]carbamate
SYSTEMATIC NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethoxy]ethyl]carbamate
MOLECULAR FORMULA: C40H61N5O7
MOLECULAR WEIGHT: 723.94164
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCOCCOCCNC5=CC=C(C6=NON=C56)[N+](=O)[O-])C)C
Structure:
CAS RN: 85179-50-6
CAS Name: 2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]acetic acid
OPENEYE Name: 2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]acetic acid
IUPAC Name: 2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]acetic acid
SYSTEMATIC NAME: 2-[(2-azanyl-6-oxidanylidene-3H-purin-9-yl)methoxy]ethanoic acid
MOLECULAR FORMULA: C8H9N5O4
MOLECULAR WEIGHT: 239.18816
SMILES: C1=NC2=C(N1COCC(=O)O)NC(=NC2=O)N
Structure:
CAS RN: 16093-82-6
CAS Name: 1H-imidazole-2-carboxamide
OPENEYE Name: 1H-imidazole-2-carboxamide
IUPAC Name: 1H-imidazole-2-carboxamide
SYSTEMATIC NAME: 1H-imidazole-2-carboxamide
MOLECULAR FORMULA: C4H5N3O
MOLECULAR WEIGHT: 111.102
SMILES: C1=CN=C(N1)C(=O)N
Structure:
CAS RN: 80658-48-6
CAS Name: 10-iododecanoic acid ethyl ester
OPENEYE Name: ethyl 10-iododecanoate
IUPAC Name: ethyl 10-iododecanoate
SYSTEMATIC NAME: ethyl 10-iodanyldecanoate
MOLECULAR FORMULA: C12H23IO2
MOLECULAR WEIGHT: 326.21429
SMILES: CCOC(=O)CCCCCCCCCI
Structure:
CAS RN: 80648-26-6
CAS Name: 2-(3,5-dimethylphenyl)oxirane
OPENEYE Name: 2-(3,5-dimethylphenyl)oxirane
IUPAC Name: 2-(3,5-dimethylphenyl)oxirane
SYSTEMATIC NAME: 2-(3,5-dimethylphenyl)oxirane
MOLECULAR FORMULA: C10H12O
MOLECULAR WEIGHT: 148.20168
SMILES: CC1=CC(=CC(=C1)C2CO2)C
Structure:
CAS RN: 80646-65-7
CAS Name: 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-methyl-1,3,5-triazin-2-one
OPENEYE Name: 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-methyl-1,3,5-triazin-2-one
IUPAC Name: 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1,3,5-triazin-2-one
SYSTEMATIC NAME: 4-azanyl-1-[(2S,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-6-methyl-1,3,5-triazin-2-one
MOLECULAR FORMULA: C9H14N4O4
MOLECULAR WEIGHT: 242.23186
SMILES: CC1=NC(=NC(=O)N1[C@@H]2C[C@@H]([C@H](O2)CO)O)N
Structure:
CAS RN: 83152-69-6
CAS Name: 2-(dichloroamino)ethanesulfonic acid
OPENEYE Name: 2-(dichloroamino)ethanesulfonic acid
IUPAC Name: 2-(dichloroamino)ethanesulfonic acid
SYSTEMATIC NAME: 2-[bis(chloranyl)amino]ethanesulfonic acid
MOLECULAR FORMULA: C2H5Cl2NO3S
MOLECULAR WEIGHT: 194.037
SMILES: C(CS(=O)(=O)O)N(Cl)Cl
Structure:
CAS RN: 80632-52-6
CAS Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-1-oxo-3-(4-sulfooxyphenyl)propyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methylpentanoic acid
OPENEYE Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid
IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-sulfooxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid
MOLECULAR FORMULA: C28H37N5O10S
MOLECULAR WEIGHT: 635.68588
SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)OS(=O)(=O)O)N
Structure:
CAS RN: 80632-51-5
CAS Name: 4-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]-4-oxobutanoic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
OPENEYE Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 4-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethyl-amino]butylamino]-4-oxo-butanoate
IUPAC Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]-4-oxobutanoate
SYSTEMATIC NAME: [2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 4-[4-[[1,4-bis(oxidanylidene)-2,3-dihydrophthalazin-6-yl]-ethyl-amino]butylamin
MOLECULAR FORMULA: C39H52N4O9
MOLECULAR WEIGHT: 720.85158
SMILES: CCN(CCCCNC(=O)CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O)C5=CC6=C(C=C5)C(=O)NNC6=O
Structure:
CAS RN: 80632-50-4
CAS Name: 4-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)amino]butylamino]-4-oxobutanoic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
OPENEYE Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 4-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)amino]butylamino]-4-oxo-butanoate
IUPAC Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)amino]butylamino]-4-oxobutanoate
SYSTEMATIC NAME: [2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 4-[4-[[1,4-bis(oxidanylidene)-2,3-dihydrophthalazin-6-yl]amino]butylamino]-4-ox
MOLECULAR FORMULA: C37H48N4O9
MOLECULAR WEIGHT: 692.79842
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)COC(=O)CCC(=O)NCCCCNC5=CC6=C(C=C5)C(=O)NNC6=O)O)C)O
Structure:
CAS RN: 80576-88-1
CAS Name: (2S)-2-[[[4-[1-(2,4-diamino-6-pteridinyl)-2-methylpropan-2-yl]phenyl]-oxomethyl]amino]pentanedioic acid
OPENEYE Name: (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)-1,1-dimethyl-ethyl]benzoyl]amino]pentanedioic acid
IUPAC Name: (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)-2-methylpropan-2-yl]benzoyl]amino]pentanedioic acid
SYSTEMATIC NAME: (2S)-2-[[4-[1-[2,4-bis(azanyl)pteridin-6-yl]-2-methyl-propan-2-yl]phenyl]carbonylamino]pentanedioic acid
MOLECULAR FORMULA: C22H25N7O5
MOLECULAR WEIGHT: 467.4778
SMILES: CC(C)(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Structure:
CAS RN: 80576-77-8
CAS Name: (2S)-2-[[[4-[1-(2,4-diamino-6-pteridinyl)propan-2-yl]phenyl]-oxomethyl]amino]pentanedioic acid
OPENEYE Name: (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)-1-methyl-ethyl]benzoyl]amino]pentanedioic acid
IUPAC Name: (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]pentanedioic acid
SYSTEMATIC NAME: (2S)-2-[[4-[1-[2,4-bis(azanyl)pteridin-6-yl]propan-2-yl]phenyl]carbonylamino]pentanedioic acid
MOLECULAR FORMULA: C21H23N7O5
MOLECULAR WEIGHT: 453.45122
SMILES: CC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Structure:
CAS RN: 85026-87-5
CAS Name: 1-[(2-carboxy-1-oxoethyl)amino]-1-cyclopropanecarboxylic acid
OPENEYE Name: 1-[(2-carboxyacetyl)amino]cyclopropanecarboxylic acid
IUPAC Name: 1-[(2-carboxyacetyl)amino]cyclopropane-1-carboxylic acid
SYSTEMATIC NAME: 1-[(3-oxidanyl-3-oxidanylidene-propanoyl)amino]cyclopropane-1-carboxylic acid
MOLECULAR FORMULA: C7H9NO5
MOLECULAR WEIGHT: 187.15006
SMILES: C1CC1(C(=O)O)NC(=O)CC(=O)O
Structure:
CAS RN: 85006-04-8
CAS Name: (1S,2R)-N1,N1,N2,N2-tetrakis(2-methylpropyl)cyclohexane-1,2-dicarboxamide
OPENEYE Name: (1S,2R)-N1,N1,N2,N2-tetraisobutylcyclohexane-1,2-dicarboxamide
IUPAC Name: (1S,2R)-1-N,1-N,2-N,2-N-tetrakis(2-methylpropyl)cyclohexane-1,2-dicarboxamide
SYSTEMATIC NAME: (1S,2R)-N1,N1,N2,N2-tetrakis(2-methylpropyl)cyclohexane-1,2-dicarboxamide
MOLECULAR FORMULA: C24H46N2O2
MOLECULAR WEIGHT: 394.63424
SMILES: CC(C)CN(CC(C)C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)N(CC(C)C)CC(C)C
Structure:
CAS RN: 84958-36-1
CAS Name: (6S,10S)-10-bromo-4-chloro-3,11,11-trimethyl-7-methylene-9-spiro[5.5]undec-3-enone
OPENEYE Name: (6S,10S)-10-bromo-4-chloro-3,11,11-trimethyl-7-methylene-spiro[5.5]undec-3-en-9-one
IUPAC Name: (6S,10S)-10-bromo-4-chloro-3,11,11-trimethyl-7-methylidenespiro[5.5]undec-3-en-9-one
SYSTEMATIC NAME: (6S,10S)-10-bromanyl-4-chloranyl-3,11,11-trimethyl-7-methylidene-spiro[5.5]undec-3-en-9-one
MOLECULAR FORMULA: C15H20BrClO
MOLECULAR WEIGHT: 331.6757
SMILES: CC1=C(C[C@@]2(CC1)C(=C)CC(=O)[C@H](C2(C)C)Br)Cl
Structure:
CAS RN: 80503-45-3
CAS Name: 15-(4-bromophenyl)pentadecanoic acid
OPENEYE Name: 15-(4-bromophenyl)pentadecanoic acid
IUPAC Name: 15-(4-bromophenyl)pentadecanoic acid
SYSTEMATIC NAME: 15-(4-bromophenyl)pentadecanoic acid
MOLECULAR FORMULA: C21H33BrO2
MOLECULAR WEIGHT: 397.38952
SMILES: C1=CC(=CC=C1CCCCCCCCCCCCCCC(=O)O)Br
Structure:
CAS RN: 84953-74-2
CAS Name: [4-[(6-aminohexylamino)-oxomethyl]-3-nitrophenyl]boronic acid
OPENEYE Name: [4-(6-aminohexylcarbamoyl)-3-nitro-phenyl]boronic acid
IUPAC Name: [4-(6-aminohexylcarbamoyl)-3-nitrophenyl]boronic acid
SYSTEMATIC NAME: [4-(6-azanylhexylcarbamoyl)-3-nitro-phenyl]boronic acid
MOLECULAR FORMULA: C13H20BN3O5
MOLECULAR WEIGHT: 309.126
SMILES: B(C1=CC(=C(C=C1)C(=O)NCCCCCCN)[N+](=O)[O-])(O)O
Structure:
CAS RN: 80497-41-2
CAS Name: 4-[[4-[4-[bis(2-chloroethyl)amino]phenyl]-1-oxobutyl]amino]benzoic acid
OPENEYE Name: 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoic acid
IUPAC Name: 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoic acid
SYSTEMATIC NAME: 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoic acid
MOLECULAR FORMULA: C21H24Cl2N2O3
MOLECULAR WEIGHT: 423.33286
SMILES: C1=CC(=CC=C1CCCC(=O)NC2=CC=C(C=C2)C(=O)O)N(CCCl)CCCl
Structure:
CAS RN: 80496-44-2
CAS Name: N-prop-2-ynyl-3-trimethylsilyl-1-propanamine
OPENEYE Name: N-prop-2-ynyl-3-trimethylsilyl-propan-1-amine
IUPAC Name: N-prop-2-ynyl-3-trimethylsilylpropan-1-amine
SYSTEMATIC NAME: N-prop-2-ynyl-3-trimethylsilyl-propan-1-amine
MOLECULAR FORMULA: C9H19NSi
MOLECULAR WEIGHT: 169.33936
SMILES: C[Si](C)(C)CCCNCC#C
Structure:
CAS RN: 80483-77-8
CAS Name: 1-amino-2-ethyl-1-cyclopropanecarboxylic acid
OPENEYE Name: 1-amino-2-ethyl-cyclopropanecarboxylic acid
IUPAC Name: 1-amino-2-ethylcyclopropane-1-carboxylic acid
SYSTEMATIC NAME: 1-azanyl-2-ethyl-cyclopropane-1-carboxylic acid
MOLECULAR FORMULA: C6H11NO2
MOLECULAR WEIGHT: 129.15704
SMILES: CCC1CC1(C(=O)O)N
Structure:
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