CAS RN: 104849-39-0
CAS Name: (4bS,7S,8aS)-7-[(1R)-1-hydroxyprop-2-ynyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
OPENEYE Name: (4bS,7S,8aS)-7-[(1R)-1-hydroxyprop-2-ynyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
IUPAC Name: (4bS,7S,8aS)-7-[(1R)-1-hydroxyprop-2-ynyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
SYSTEMATIC NAME: (4bS,7S,8aS)-7-methyl-7-[(1R)-1-oxidanylprop-2-ynyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
MOLECULAR FORMULA: C18H22O2
MOLECULAR WEIGHT: 270.36608
SMILES: C[C@@]1(CC[C@H]2[C@H](C1)CCC3=C2C=CC(=C3)O)[C@H](C#C)O
Structure:
CAS RN: 104849-33-4
CAS Name: (8S,9S,10R,13S,14S,17S)-17-(3-ethoxy-1-oxoprop-2-ynyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
OPENEYE Name: (8S,9S,10R,13S,14S,17S)-17-(3-ethoxyprop-2-ynoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-(3-ethoxyprop-2-ynoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (8S,9S,10R,13S,14S,17S)-17-(3-ethoxyprop-2-ynoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C24H32O3
MOLECULAR WEIGHT: 368.50908
SMILES: CCOC#CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
Structure:
CAS RN: 104840-35-9
CAS Name: (2S,3S,4S,5R,6R)-6-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R)-3-(diaminomethylideneamino)-2-[[2-(methylamino)-1-oxoethyl]amino]-1-oxopropyl]amino]-4,5-dihydroxy-2-oxanecarboxamide
OPENEYE Name: (2S,3S,4S,5R,6R)-6-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R)-3-guanidino-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-4,5-dihydroxy-tetrahydropyran-2-carboxamide
IUPAC Name: (2S,3S,4S,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R)-3-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-4,5-dihydroxyoxane-2-carboxamide
SYSTEMATIC NAME: (2S,3S,4S,5R,6R)-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R)-3-[bis(azanyl)methylideneamino]-2-[2-(methylamino)ethanoylamino]propanoyl]amino]-4,5-bis(oxidanyl)oxane-2-carboxamide
MOLECULAR FORMULA: C17H28N10O7
MOLECULAR WEIGHT: 484.46702
SMILES: CNCC(=O)N[C@H](CN=C(N)N)C(=O)N[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)N)N2C=CC(=NC2=O)N)O)O
Structure:
CAS RN: 104840-15-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C13H12N4O
MOLECULAR WEIGHT: 240.26058
SMILES: CC1=CC=CN2C1=NC3=C2N=C(C=C3)NC(=O)C
Structure:
CAS RN: 104821-37-6
CAS Name: 3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-1-piperazinyl]propanamide; methanesulfonic acid
OPENEYE Name: 3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propanamide; methanesulfonic acid
IUPAC Name: 3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propanamide; methanesulfonic acid
SYSTEMATIC NAME: 3-[4-(3-chloranyl-9-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propanamide; methanesulfonic acid
MOLECULAR FORMULA: C22H27ClFN3O4S2
MOLECULAR WEIGHT: 516.048883
SMILES: CS(=O)(=O)O.C1CN(CCN1CCC(=O)N)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=CC(=C4)F
Structure:
CAS RN: 104821-25-2
CAS Name: 5-ethyl-6-phenyl-6H-phenanthridine-3,8-diamine
OPENEYE Name: 5-ethyl-6-phenyl-6H-phenanthridine-3,8-diamine
IUPAC Name: 5-ethyl-6-phenyl-6H-phenanthridine-3,8-diamine
SYSTEMATIC NAME: 5-ethyl-6-phenyl-6H-phenanthridine-3,8-diamine
MOLECULAR FORMULA: C21H21N3
MOLECULAR WEIGHT: 315.41154
SMILES: CCN1C(C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)N)C4=CC=CC=C4
Structure:
CAS RN: 104820-97-5
CAS Name: 2-hydroxy-6-methylbenzoic acid [(1S,2R,3R,4S,5S)-4-amino-3-[[dimethylamino(oxo)methyl]amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-5-[3-(2-hydroxy-1-oxoethyl)anilino]-2-methylcyclopentyl]methyl ester
OPENEYE Name: [(1S,2R,3R,4S,5S)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-5-[3-(2-hydroxyacetyl)anilino]-3-(1-hydroxyethyl)-2-methyl-cyclopentyl]methyl 2-hydroxy-6-methyl-benzoate
IUPAC Name: [(1S,2R,3R,4S,5S)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-5-[3-(2-hydroxyacetyl)anilino]-3-(1-hydroxyethyl)-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate
SYSTEMATIC NAME: [(1S,2R,3R,4S,5S)-4-azanyl-3-(dimethylcarbamoylamino)-3-(1-hydroxyethyl)-2-methyl-1,2-bis(oxidanyl)-5-[[3-(2-oxidanylethanoyl)phenyl]amino]cyclopentyl]methyl 2-methyl-6-oxidanyl-benzoate
MOLECULAR FORMULA: C28H38N4O9
MOLECULAR WEIGHT: 574.62272
SMILES: CC1=C(C(=CC=C1)O)C(=O)OC[C@]2([C@H]([C@@H]([C@]([C@@]2(C)O)(C(C)O)NC(=O)N(C)C)N)NC3=CC=CC(=C3)C(=O)CO)O
Structure:
CAS RN: 104820-55-5
CAS Name: 4-(4-azidophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-2-methyl-2,4,8-triazaspiro[4.5]decan-1-one
OPENEYE Name: 4-(4-azidophenyl)-8-[4-(4-fluorophenyl)-4-oxo-butyl]-2-methyl-2,4,8-triazaspiro[4.5]decan-1-one
IUPAC Name: 4-(4-azidophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-2-methyl-2,4,8-triazaspiro[4.5]decan-1-one
SYSTEMATIC NAME: 4-(4-azidophenyl)-8-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-2-methyl-2,4,8-triazaspiro[4.5]decan-1-one
MOLECULAR FORMULA: C24H27FN6O2
MOLECULAR WEIGHT: 450.508583
SMILES: CN1CN(C2(C1=O)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)N=[N+]=[N-]
Structure:
CAS RN: 104807-41-2
CAS Name: N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]nonane-1,9-diamine
OPENEYE Name: N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]nonane-1,9-diamine
IUPAC Name: N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]nonane-1,9-diamine
SYSTEMATIC NAME: N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]nonane-1,9-diamine
MOLECULAR FORMULA: C37H64N4O2
MOLECULAR WEIGHT: 596.92966
SMILES: COC1=CC=CC=C1CNCCCCCCNCCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC
Structure:
CAS RN: 104799-51-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C27H20N2O10
MOLECULAR WEIGHT: 532.4551
SMILES: CN1C(=O)C2=CC3=COC=C[C@@H]([C@H]3N2C(=O)C1=O)OC(=O)C4=CC(=C(C=C4)OC)OC5=C(C=CC(=C5)C=O)O
Structure:
CAS RN: 104796-05-6
CAS Name: 5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxamide
OPENEYE Name: 3-isopropoxy-5-methoxy-benzothiophene-2-carboxamide
IUPAC Name: 5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxamide
SYSTEMATIC NAME: 5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxamide
MOLECULAR FORMULA: C13H15NO3S
MOLECULAR WEIGHT: 265.3281
SMILES: CC(C)OC1=C(SC2=C1C=C(C=C2)OC)C(=O)N
Structure:
CAS RN: 104789-46-0
CAS Name: N-(2-chloroethyl)carbamothioic acid S-(7H-purin-6-yl) ester
OPENEYE Name: S-(7H-purin-6-yl) N-(2-chloroethyl)carbamothioate
IUPAC Name: S-(7H-purin-6-yl) N-(2-chloroethyl)carbamothioate
SYSTEMATIC NAME: S-(7H-purin-6-yl) N-(2-chloroethyl)carbamothioate
MOLECULAR FORMULA: C8H8ClN5OS
MOLECULAR WEIGHT: 257.70002
SMILES: C1=NC2=C(N1)C(=NC=N2)SC(=O)NCCCl
Structure:
CAS RN: 104786-99-4
CAS Name: 5-formamido-2-hydroxybenzoic acid
OPENEYE Name: 5-formamido-2-hydroxy-benzoic acid
IUPAC Name: 5-formamido-2-hydroxybenzoic acid
SYSTEMATIC NAME: 5-formamido-2-oxidanyl-benzoic acid
MOLECULAR FORMULA: C8H7NO4
MOLECULAR WEIGHT: 181.14548
SMILES: C1=CC(=C(C=C1NC=O)C(=O)O)O
Structure:
CAS RN: 104786-66-5
CAS Name: (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
OPENEYE Name: (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(1S,2R)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
IUPAC Name: (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SYSTEMATIC NAME: (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S,3R)-6-methyl-3-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
MOLECULAR FORMULA: C27H46O3
MOLECULAR WEIGHT: 418.65234
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)[C@@H](CCC(C)C)O
Structure:
CAS RN: 104783-29-1
CAS Name: 2-amino-7-(3-chloro-2-hydroxypropyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purin-9-ium-6-one
OPENEYE Name: 2-amino-7-(3-chloro-2-hydroxy-propyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-9-ium-6-one
IUPAC Name: 2-amino-7-(3-chloro-2-hydroxypropyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-9-ium-6-one
SYSTEMATIC NAME: 2-azanyl-7-(3-chloranyl-2-oxidanyl-propyl)-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-3H-purin-9-ium-6-one
MOLECULAR FORMULA: C13H19ClN5O5+
MOLECULAR WEIGHT: 360.77346
SMILES: C1[C@@H]([C@H](O[C@H]1[N+]2=CN(C3=C2NC(=NC3=O)N)CC(CCl)O)CO)O
Structure:
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