CAS RN: 137038-14-3
CAS Name: (8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
OPENEYE Name: (8R,9S,10S,13R,14S,17R)-17-[(1R,4R)-4-hydroxy-1,4,5-trimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name: (8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SYSTEMATIC NAME: (8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethyl-5-oxidanyl-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
MOLECULAR FORMULA: C28H50O2
MOLECULAR WEIGHT: 418.6954
SMILES: C[C@H](CC[C@](C)(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(C4)O)C)C
Structure:
CAS RN: 137034-69-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C43H58N4O12
MOLECULAR WEIGHT: 822.94022
SMILES: C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)COC(=O)C)O)C)O)OC(=O)C)OC(=O)CCCCCCCCCCCN(C)C5=CC=C(C6=NON=C56)[N+](=O)[O-]
Structure:
CAS RN: 137031-53-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C39H62O15
MOLECULAR WEIGHT: 770.90058
SMILES: C[C@@H]1C[C@@H](C2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O)C)OC1=O)O
Structure:
CAS RN: 137027-51-1
CAS Name: 2,6-diamino-3,4-dimethyl-7-pyrano[3,4-e]benzimidazolone
OPENEYE Name: 2,6-diamino-3,4-dimethyl-pyrano[3,4-e]benzimidazol-7-one
IUPAC Name: 2,6-diamino-3,4-dimethylpyrano[3,4-e]benzimidazol-7-one
SYSTEMATIC NAME: 2,6-bis(azanyl)-3,4-dimethyl-pyrano[3,4-e]benzimidazol-7-one
MOLECULAR FORMULA: C12H12N4O2
MOLECULAR WEIGHT: 244.24928
SMILES: CC1=CC2=C(C(=O)OC=C2C3=C1N(C(=N3)N)C)N
Structure:
CAS RN: 137019-37-5
CAS Name: (3R,4S,7R,11S)-4-[[(2R,3R,4R,5S,6S)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-11-ethyl-3,7-dimethyl-azacyclotetradecan-2-one
OPENEYE Name: (3R,4S,7R,11S)-4-[(2R,3R,4R,5S,6S)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-11-ethyl-3,7-dimethyl-azacyclotetradecan-2-one
IUPAC Name: (3R,4S,7R,11S)-4-[(2R,3R,4R,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-ethyl-3,7-dimethyl-azacyclotetradecan-2-one
SYSTEMATIC NAME: (3R,4S,7R,11S)-4-[(2R,3R,4R,5S,6S)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-11-ethyl-3,7-dimethyl-1-azacyclotetradecan-2-one
MOLECULAR FORMULA: C23H44N2O5
MOLECULAR WEIGHT: 428.60586
SMILES: CC[C@H]1CCC[C@H](CC[C@@H]([C@H](C(=O)NCCC1)C)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)N)O)C
Structure:
CAS RN: 137018-54-3
CAS Name: 4,6,9-trihydroxy-8-methyl-3,4-dihydro-2H-anthracen-1-one
OPENEYE Name: 4,6,9-trihydroxy-8-methyl-3,4-dihydro-2H-anthracen-1-one
IUPAC Name: 4,6,9-trihydroxy-8-methyl-3,4-dihydro-2H-anthracen-1-one
SYSTEMATIC NAME: 8-methyl-4,6,9-tris(oxidanyl)-3,4-dihydro-2H-anthracen-1-one
MOLECULAR FORMULA: C15H14O4
MOLECULAR WEIGHT: 258.26926
SMILES: CC1=CC(=CC2=CC3=C(C(=O)CCC3O)C(=C12)O)O
Structure:
CAS RN: 137005-17-5
CAS Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid; (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(2-naphthalenylsulfonylmethyl)-5-oxopentanoic acid
OPENEYE Name: (2S)-2-amino-5-guanidino-pentanoic acid; (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(2-naphthylsulfonylmethyl)-5-oxo-pentanoic acid
IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid; (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoic acid; (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxidanylidene-pentanoic acid
MOLECULAR FORMULA: C31H49N5O8S
MOLECULAR WEIGHT: 651.81446
SMILES: CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)CS(=O)(=O)C1=CC2=CC=CC=C2C=C1.C(C[C@@H](C(=O)O)N)CN=C(N)N
Structure:
CAS RN: 136981-77-6
CAS Name: (2S)-2-[[[(2S)-1-[6-amino-2-[[[(1R)-1-amino-2-hydroxypropyl]amino]-oxomethyl]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)pentanoic acid
OPENEYE Name: (2S)-2-[[(2S)-1-[6-amino-2-[[(1R)-1-amino-2-hydroxy-propyl]carbamoyl]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoic acid
IUPAC Name: (2S)-2-[[(2S)-1-[6-amino-2-[[(1R)-1-amino-2-hydroxypropyl]carbamoyl]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-1-[6-azanyl-2-[[(1R)-1-azanyl-2-oxidanyl-propyl]carbamoyl]hexanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid
MOLECULAR FORMULA: C21H40N8O6
MOLECULAR WEIGHT: 500.5923
SMILES: CC([C@H](N)NC(=O)C(CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O
Structure:
CAS RN: 136978-48-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C22H32O3
MOLECULAR WEIGHT: 344.48768
SMILES: C[C@H]1CC[C@H]2C(CCCC23[C@@]1(CC4=C(C=CC(=C4O3)O)OC)C)(C)C
Structure:
CAS RN: 136917-41-4
CAS Name: N-methyl-N-[1-(4-phenoxybutyl)-3-pyrrolyl]-1,3-benzothiazol-2-amine
OPENEYE Name: N-methyl-N-[1-(4-phenoxybutyl)pyrrol-3-yl]-1,3-benzothiazol-2-amine
IUPAC Name: N-methyl-N-[1-(4-phenoxybutyl)pyrrol-3-yl]-1,3-benzothiazol-2-amine
SYSTEMATIC NAME: N-methyl-N-[1-(4-phenoxybutyl)pyrrol-3-yl]-1,3-benzothiazol-2-amine
MOLECULAR FORMULA: C22H23N3OS
MOLECULAR WEIGHT: 377.50252
SMILES: CN(C1=CN(C=C1)CCCCOC2=CC=CC=C2)C3=NC4=CC=CC=C4S3
Structure:
CAS RN: 136917-40-3
CAS Name: 4-[2-(7-chloro-2-phenyl-4-pyrazolo[4,3-c]quinolinyl)ethylamino]benzonitrile
OPENEYE Name: 4-[2-(7-chloro-2-phenyl-pyrazolo[4,3-c]quinolin-4-yl)ethylamino]benzonitrile
IUPAC Name: 4-[2-(7-chloro-2-phenylpyrazolo[4,3-c]quinolin-4-yl)ethylamino]benzonitrile
SYSTEMATIC NAME: 4-[2-(7-chloranyl-2-phenyl-pyrazolo[4,3-c]quinolin-4-yl)ethylamino]benzenecarbonitrile
MOLECULAR FORMULA: C25H18ClN5
MOLECULAR WEIGHT: 423.89692
SMILES: C1=CC=C(C=C1)N2C=C3C(=NC4=C(C3=N2)C=CC(=C4)Cl)CCNC5=CC=C(C=C5)C#N
Structure:
CAS RN: 136912-73-7
CAS Name: (2S)-2-[[(2S)-2-[[[(2R)-1-[(2S)-2-[[(2S)-2-[(5-amino-1-oxopentyl)amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-4-(methylthio)butanoic acid
OPENEYE Name: (2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoic acid
IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-(5-azanylpentanoylamino)-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoic acid
MOLECULAR FORMULA: C39H56N6O7S
MOLECULAR WEIGHT: 752.96294
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CCCCN
Structure:
CAS RN: 136910-75-3
CAS Name: N,N-dimethylcarbamic acid 2,3-dihydro-1H-indol-5-yl ester
OPENEYE Name: indolin-5-yl N,N-dimethylcarbamate
IUPAC Name: 2,3-dihydro-1H-indol-5-yl N,N-dimethylcarbamate
SYSTEMATIC NAME: 2,3-dihydro-1H-indol-5-yl N,N-dimethylcarbamate
MOLECULAR FORMULA: C11H14N2O2
MOLECULAR WEIGHT: 206.24106
SMILES: CN(C)C(=O)OC1=CC2=C(C=C1)NCC2
Structure:
CAS RN: 136880-97-2
CAS Name: 5-[(2,3-dihydroxy-1-oxopropyl)-(2,3-dihydroxypropyl)amino]-N1-(2-hydroxyethyl)-N3-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
OPENEYE Name: 5-[2,3-dihydroxypropanoyl(2,3-dihydroxypropyl)amino]-N1-(2-hydroxyethyl)-N3-(hydroxymethyl)-2,4,6-triiodo-benzene-1,3-dicarboxamide
IUPAC Name: 5-[2,3-dihydroxypropanoyl(2,3-dihydroxypropyl)amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SYSTEMATIC NAME: 5-[2,3-bis(oxidanyl)propanoyl-[2,3-bis(oxidanyl)propyl]amino]-N1-(2-hydroxyethyl)-N3-(hydroxymethyl)-2,4,6-tris(iodanyl)benzene-1,3-dicarboxamide
MOLECULAR FORMULA: C17H22I3N3O9
MOLECULAR WEIGHT: 793.08469
SMILES: C(CO)NC(=O)C1=C(C(=C(C(=C1I)N(CC(CO)O)C(=O)C(CO)O)I)C(=O)NCO)I
Structure:
CAS RN: 136861-96-6
CAS Name: N-[4-[[1-[2-(4-fluorophenyl)-2-oxoethyl]-4-piperidinyl]-oxomethyl]phenyl]methanesulfonamide hydrochloride
OPENEYE Name: N-[4-[1-[2-(4-fluorophenyl)-2-oxo-ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide hydrochloride
IUPAC Name: N-[4-[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide hydrochloride
SYSTEMATIC NAME: N-[4-[1-[2-(4-fluorophenyl)-2-oxidanylidene-ethyl]piperidin-4-yl]carbonylphenyl]methanesulfonamide hydrochloride
MOLECULAR FORMULA: C21H24ClFN2O4S
MOLECULAR WEIGHT: 454.942663
SMILES: CS(=O)(=O)NC1=CC=C(C=C1)C(=O)C2CCN(CC2)CC(=O)C3=CC=C(C=C3)F.Cl
Structure:
CAS RN: 136831-51-1
CAS Name: N-(2-aminoethyl)-5-iodo-2-pyridinecarboxamide hydrochloride
OPENEYE Name: N-(2-aminoethyl)-5-iodo-pyridine-2-carboxamide hydrochloride
IUPAC Name: N-(2-aminoethyl)-5-iodopyridine-2-carboxamide hydrochloride
SYSTEMATIC NAME: N-(2-azanylethyl)-5-iodanyl-pyridine-2-carboxamide hydrochloride
MOLECULAR FORMULA: C8H11ClIN3O
MOLECULAR WEIGHT: 327.54991
SMILES: C1=CC(=NC=C1I)C(=O)NCCN.Cl
Structure:
CAS RN: 136825-96-2
CAS Name: [9-(diethylamino)-5-benzo[a]phenothiazinylidene]-ethylammonium chloride
OPENEYE Name: [9-(diethylamino)benzo[a]phenothiazin-5-ylidene]-ethyl-ammonium chloride
IUPAC Name: [9-(diethylamino)benzo[a]phenothiazin-5-ylidene]-ethylazanium chloride
SYSTEMATIC NAME: [9-(diethylamino)benzo[a]phenothiazin-5-ylidene]-ethyl-azanium chloride
MOLECULAR FORMULA: C22H24ClN3S
MOLECULAR WEIGHT: 397.96406
SMILES: CC[NH+]=C1C=C2C(=NC3=C(S2)C=C(C=C3)N(CC)CC)C4=CC=CC=C41.[Cl-]
Structure:
CAS RN: 136794-87-1
CAS Name: (5R)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester
OPENEYE Name: methyl (5R)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-4-carboxylate
IUPAC Name: methyl (5R)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-4-carboxylate
SYSTEMATIC NAME: methyl (5R)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-4-carboxylate
MOLECULAR FORMULA: C15H18INO2
MOLECULAR WEIGHT: 371.21339
SMILES: COC(=O)C1[C@H]2CCC(N2)CC1C3=CC=C(C=C3)I
Structure:
CAS RN: 136794-32-6
CAS Name: 4-[butan-2-yl-[[1-(2-chlorophenyl)-3-isoquinolinyl]-oxomethyl]amino]butyl-trimethylammonium iodide
OPENEYE Name: 4-[[1-(2-chlorophenyl)isoquinoline-3-carbonyl]-sec-butyl-amino]butyl-trimethyl-ammonium iodide
IUPAC Name: 4-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]butyl-trimethylazanium iodide
SYSTEMATIC NAME: 4-[butan-2-yl-[1-(2-chlorophenyl)isoquinolin-3-yl]carbonyl-amino]butyl-trimethyl-azanium iodide
MOLECULAR FORMULA: C27H35ClIN3O
MOLECULAR WEIGHT: 579.94377
SMILES: CCC(C)N(CCCC[N+](C)(C)C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl.[I-]
Structure:
CAS RN: 136772-40-2
CAS Name: 6-(4-methyl-1-piperazinyl)pyrido[4,3-b][1,4]benzothiazepine
OPENEYE Name: 6-(4-methylpiperazin-1-yl)pyrido[4,3-b][1,4]benzothiazepine
IUPAC Name: 6-(4-methylpiperazin-1-yl)pyrido[4,3-b][1,4]benzothiazepine
SYSTEMATIC NAME: 6-(4-methylpiperazin-1-yl)pyrido[4,3-b][1,4]benzothiazepine
MOLECULAR FORMULA: C17H18N4S
MOLECULAR WEIGHT: 310.41662
SMILES: CN1CCN(CC1)C2=NC3=C(C=CN=C3)SC4=CC=CC=C42
Structure:
CAS RN: 136772-39-9
CAS Name: 2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile
OPENEYE Name: 2-oxo-5-(4-pyridyl)-1H-pyridine-3-carbonitrile
IUPAC Name: 2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile
SYSTEMATIC NAME: 2-oxidanylidene-5-pyridin-4-yl-1H-pyridine-3-carbonitrile
MOLECULAR FORMULA: C11H7N3O
MOLECULAR WEIGHT: 197.19278
SMILES: C1=CN=CC=C1C2=CNC(=O)C(=C2)C#N
Structure:
CAS RN: 136769-35-2
CAS Name: 3,5-dichloro-N-(2-chloro-4-isothiocyanatophenyl)-2-hydroxybenzamide
OPENEYE Name: 3,5-dichloro-N-(2-chloro-4-isothiocyanato-phenyl)-2-hydroxy-benzamide
IUPAC Name: 3,5-dichloro-N-(2-chloro-4-isothiocyanatophenyl)-2-hydroxybenzamide
SYSTEMATIC NAME: 3,5-bis(chloranyl)-N-(2-chloranyl-4-isothiocyanato-phenyl)-2-oxidanyl-benzamide
MOLECULAR FORMULA: C14H7Cl3N2O2S
MOLECULAR WEIGHT: 373.64158
SMILES: C1=CC(=C(C=C1N=C=S)Cl)NC(=O)C2=CC(=CC(=C2O)Cl)Cl
Structure:
CAS RN: 136722-55-9
CAS Name: 1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-5-heptyn-2-one hydrochloride
OPENEYE Name: 1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-hept-5-yn-2-one hydrochloride
IUPAC Name: 1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenylhept-5-yn-2-one hydrochloride
SYSTEMATIC NAME: 1-cyclobutyl-7-(dimethylamino)-1-oxidanyl-1-phenyl-hept-5-yn-2-one hydrochloride
MOLECULAR FORMULA: C19H26ClNO2
MOLECULAR WEIGHT: 335.86824
SMILES: CN(C)CC#CCCC(=O)C(C1CCC1)(C2=CC=CC=C2)O.Cl
Structure:
CAS RN: 136706-32-6
CAS Name: 5-[(2S)-2-(methylamino)propyl]benzene-1,2,4-triol
OPENEYE Name: 5-[(2S)-2-(methylamino)propyl]benzene-1,2,4-triol
IUPAC Name: 5-[(2S)-2-(methylamino)propyl]benzene-1,2,4-triol
SYSTEMATIC NAME: 5-[(2S)-2-(methylamino)propyl]benzene-1,2,4-triol
MOLECULAR FORMULA: C10H15NO3
MOLECULAR WEIGHT: 197.231
SMILES: C[C@@H](CC1=CC(=C(C=C1O)O)O)NC
Structure:
CAS RN: 136685-29-5
CAS Name: (10R)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carboxamide
OPENEYE Name: (10R)-N-[3-[4-(2-aminoethyl)-2-bromo-phenoxy]propyl]-7,9-dibromo-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carboxamide
IUPAC Name: (10R)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carboxamide
SYSTEMATIC NAME: (10R)-N-[3-[4-(2-azanylethyl)-2-bromanyl-phenoxy]propyl]-7,9-bis(bromanyl)-8-methoxy-10-oxidanyl-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carboxamide
MOLECULAR FORMULA: C21H24Br3N3O5
MOLECULAR WEIGHT: 638.14436
SMILES: COC1=C([C@@H](C2(CC(=NO2)C(=O)NCCCOC3=C(C=C(C=C3)CCN)Br)C=C1Br)O)Br
Structure:
CAS RN: 136669-49-3
CAS Name: 2-bromo-N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
OPENEYE Name: 2-bromo-N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
IUPAC Name: 2-bromo-N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
SYSTEMATIC NAME: 2-bromanyl-N-[2-(2-iodanyl-5-methoxy-1H-indol-3-yl)ethyl]ethanamide
MOLECULAR FORMULA: C13H14BrIN2O2
MOLECULAR WEIGHT: 437.07093
SMILES: COC1=CC2=C(C=C1)NC(=C2CCNC(=O)CBr)I
Structure:
CAS RN: 136668-70-7
CAS Name: 3-[3-(3,3-dimethyl-1-oxobutyl)-1-(phenylmethyl)-5-(2-quinolinylmethoxy)-2-indolyl]-2,2-dimethylpropanoic acid
OPENEYE Name: 3-[1-benzyl-3-(3,3-dimethylbutanoyl)-5-(2-quinolylmethoxy)indol-2-yl]-2,2-dimethyl-propanoic acid
IUPAC Name: 3-[1-benzyl-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
SYSTEMATIC NAME: 3-[3-(3,3-dimethylbutanoyl)-1-(phenylmethyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethyl-propanoic acid
MOLECULAR FORMULA: C36H38N2O4
MOLECULAR WEIGHT: 562.69792
SMILES: CC(C)(C)CC(=O)C1=C(N(C2=C1C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)CC5=CC=CC=C5)CC(C)(C)C(=O)O
Structure:
CAS RN: 136657-39-1
CAS Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-[(2R)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]-9H-carbazol-1-yl]oxy]-2-oxanecarboxylic acid
OPENEYE Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-[(2R)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]-9H-carbazol-1-yl]oxy]tetrahydropyran-2-carboxylic acid
IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-[(2R)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]-9H-carbazol-1-yl]oxy]oxane-2-carboxylic acid
SYSTEMATIC NAME: (2S,3S,4S,5R,6S)-6-[[5-[(2R)-3-[2-(2-methoxyphenoxy)ethylamino]-2-oxidanyl-propoxy]-9H-carbazol-1-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
MOLECULAR FORMULA: C30H34N2O11
MOLECULAR WEIGHT: 598.59776
SMILES: COC1=CC=CC=C1OCCNC[C@H](COC2=CC=CC3=C2C4=C(N3)C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
Structure:
CAS RN: 136657-37-9
CAS Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[4-[(2R)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]-9H-carbazol-1-yl]oxy]-2-oxanecarboxylic acid
OPENEYE Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[4-[(2R)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]-9H-carbazol-1-yl]oxy]tetrahydropyran-2-carboxylic acid
IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[4-[(2R)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]-9H-carbazol-1-yl]oxy]oxane-2-carboxylic acid
SYSTEMATIC NAME: (2S,3S,4S,5R,6S)-6-[[4-[(2R)-3-[2-(2-methoxyphenoxy)ethylamino]-2-oxidanyl-propoxy]-9H-carbazol-1-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
MOLECULAR FORMULA: C30H34N2O11
MOLECULAR WEIGHT: 598.59776
SMILES: COC1=CC=CC=C1OCCNC[C@H](COC2=C3C4=CC=CC=C4NC3=C(C=C2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
Structure:
CAS RN: 136655-51-1
CAS Name: tetradecanoic acid [3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-(1-oxotetradecoxy)propyl] ester
OPENEYE Name: [3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-tetradecanoyloxy-propyl] tetradecanoate
IUPAC Name: [3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
SYSTEMATIC NAME: [3-[oxidanyl-[(2S,3S,5R,6S)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-2-tetradecanoyloxy-propyl] tetradecanoate
MOLECULAR FORMULA: C37H71O13P
MOLECULAR WEIGHT: 754.925601
SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1[C@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O)OC(=O)CCCCCCCCCCCCC
Structure:
CAS RN: 136622-03-2
CAS Name: 4-[(1-methyl-5-tetrazolyl)thio]-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]butanamide hydrochloride
OPENEYE Name: 4-(1-methyltetrazol-5-yl)sulfanyl-N-[3-[3-(1-piperidylmethyl)phenoxy]propyl]butanamide hydrochloride
IUPAC Name: 4-(1-methyltetrazol-5-yl)sulfanyl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide hydrochloride
SYSTEMATIC NAME: 4-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide hydrochloride
MOLECULAR FORMULA: C21H33ClN6O2S
MOLECULAR WEIGHT: 469.04372
SMILES: CN1C(=NN=N1)SCCCC(=O)NCCCOC2=CC=CC(=C2)CN3CCCCC3.Cl
Structure:
CAS RN: 136565-66-7
CAS Name: acetic acid [10-hydroxy-5-(10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g][2]benzopyran-5-yl)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g][2]benzopyran-4-yl] ester
OPENEYE Name: [10-hydroxy-5-(10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate
IUPAC Name: [10-hydroxy-5-(10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate
SYSTEMATIC NAME: [5-(7,9-dimethoxy-3-methyl-10-oxidanyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-7,9-dimethoxy-3-methyl-10-oxidanyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] ethanoate
MOLECULAR FORMULA: C34H36O10
MOLECULAR WEIGHT: 604.64364
SMILES: CC1CC2=C(C3=CC(=CC(=C3C(=C2CO1)O)OC)OC)C4=C5C(C(OCC5=C(C6=C(C=C(C=C64)OC)OC)O)C)OC(=O)C
Structure:
CAS RN: 136565-26-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C27H36O4
MOLECULAR WEIGHT: 424.57234
SMILES: C[C@@]12CC[C@@]3(C1)[C@H](C[C@@H]([C@H]4[C@]3(CCC[C@@]4(C)CO)C)OC(=O)C5=CC=CC=C5)CC2=O
Structure:
CAS RN: 136544-11-1
CAS Name: 2,2-dimethyl-6-nitro-4-(1-oxido-2-pyridin-1-iumyl)-3H-1,4-benzoxazine
OPENEYE Name: 2,2-dimethyl-6-nitro-4-(1-oxidopyridin-1-ium-2-yl)-3H-1,4-benzoxazine
IUPAC Name: 2,2-dimethyl-6-nitro-4-(1-oxidopyridin-1-ium-2-yl)-3H-1,4-benzoxazine
SYSTEMATIC NAME: 2,2-dimethyl-6-nitro-4-(1-oxidanidylpyridin-1-ium-2-yl)-3H-1,4-benzoxazine
MOLECULAR FORMULA: C15H15N3O4
MOLECULAR WEIGHT: 301.2973
SMILES: CC1(CN(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C3=CC=CC=[N+]3[O-])C
Structure:
CAS RN: 136533-80-7
CAS Name: [1-methoxy-3-[methyl(octadecyl)amino]propan-2-yl] 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: [1-(methoxymethyl)-2-[methyl(octadecyl)amino]ethyl] 2-(trimethylammonio)ethyl phosphate
IUPAC Name: [1-methoxy-3-[methyl(octadecyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: [1-methoxy-3-[methyl(octadecyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C28H61N2O5P
MOLECULAR WEIGHT: 536.768101
SMILES: CCCCCCCCCCCCCCCCCCN(C)CC(COC)OP(=O)([O-])OCC[N+](C)(C)C
Structure:
CAS RN: 136533-78-3
CAS Name: [2-(methylcarbamoyloxy)-3-[methyl(octadecyl)amino]propyl] 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: [2-(methylcarbamoyloxy)-3-[methyl(octadecyl)amino]propyl] 2-(trimethylammonio)ethyl phosphate
IUPAC Name: [2-(methylcarbamoyloxy)-3-[methyl(octadecyl)amino]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: [2-(methylcarbamoyloxy)-3-[methyl(octadecyl)amino]propyl] 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C29H62N3O6P
MOLECULAR WEIGHT: 579.792841
SMILES: CCCCCCCCCCCCCCCCCCN(C)CC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)NC
Structure:
CAS RN: 136533-74-9
CAS Name: [2-methoxy-3-[methyl(octadecyl)amino]propyl] 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: [2-methoxy-3-[methyl(octadecyl)amino]propyl] 2-(trimethylammonio)ethyl phosphate
IUPAC Name: [2-methoxy-3-[methyl(octadecyl)amino]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: [2-methoxy-3-[methyl(octadecyl)amino]propyl] 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C28H61N2O5P
MOLECULAR WEIGHT: 536.768101
SMILES: CCCCCCCCCCCCCCCCCCN(C)CC(COP(=O)([O-])OCC[N+](C)(C)C)OC
Structure:
CAS RN: 136533-71-6
CAS Name: [3-methoxy-2-[methyl(octadecyl)amino]propyl] 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: [3-methoxy-2-[methyl(octadecyl)amino]propyl] 2-(trimethylammonio)ethyl phosphate
IUPAC Name: [3-methoxy-2-[methyl(octadecyl)amino]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: [3-methoxy-2-[methyl(octadecyl)amino]propyl] 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C28H61N2O5P
MOLECULAR WEIGHT: 536.768101
SMILES: CCCCCCCCCCCCCCCCCCN(C)C(COC)COP(=O)([O-])OCC[N+](C)(C)C
Structure:
CAS RN: 136511-43-8
CAS Name: (2S)-2-[[(2S)-2-[(acetylthio)methyl]-3-(2-methylphenyl)-1-oxopropyl]amino]-4-(methylthio)butanoic acid ethyl ester
OPENEYE Name: ethyl (2S)-2-[[(2S)-2-(acetylsulfanylmethyl)-3-(o-tolyl)propanoyl]amino]-4-methylsulfanyl-butanoate
IUPAC Name: ethyl (2S)-2-[[(2S)-2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoate
SYSTEMATIC NAME: ethyl (2S)-2-[[(2S)-2-(ethanoylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanyl-butanoate
MOLECULAR FORMULA: C20H29NO4S2
MOLECULAR WEIGHT: 411.57856
SMILES: CCOC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=CC=C1C)CSC(=O)C
Structure:
CAS RN: 136499-29-1
CAS Name: 3-[(2-nitrophenyl)methyl]-2-thiazolidinone
OPENEYE Name: 3-[(2-nitrophenyl)methyl]thiazolidin-2-one
IUPAC Name: 3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-2-one
SYSTEMATIC NAME: 3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-2-one
MOLECULAR FORMULA: C10H10N2O3S
MOLECULAR WEIGHT: 238.263
SMILES: C1CSC(=O)N1CC2=CC=CC=C2[N+](=O)[O-]
Structure:
CAS RN: 136494-18-3
CAS Name: 8-[(4-azidophenyl)methoxy]-1,2,3-trimethylimidazo[1,2-a]pyridin-4-ium
OPENEYE Name: 8-[(4-azidophenyl)methoxy]-1,2,3-trimethyl-imidazo[1,2-a]pyridin-4-ium
IUPAC Name: 8-[(4-azidophenyl)methoxy]-1,2,3-trimethylimidazo[1,2-a]pyridin-4-ium
SYSTEMATIC NAME: 8-[(4-azidophenyl)methoxy]-1,2,3-trimethyl-imidazo[1,2-a]pyridin-4-ium
MOLECULAR FORMULA: C17H18N5O+
MOLECULAR WEIGHT: 308.35772
SMILES: CC1=C([N+]2=CC=CC(=C2N1C)OCC3=CC=C(C=C3)N=[N+]=[N-])C
Structure:
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