CAS RN: 124882-57-1
CAS Name: 2-[[(4R)-4-[(3R,5R,7S,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid
OPENEYE Name: 2-[[(4R)-4-[(3R,5R,7S,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
IUPAC Name: 2-[[(4R)-4-[(3R,5R,7S,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
SYSTEMATIC NAME: 2-[[(4R)-4-[(3R,5R,7S,10S,12S,13R,17R)-10,13-dimethyl-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-3,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
MOLECULAR FORMULA: C32H47N5O9S
MOLECULAR WEIGHT: 677.80868
SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)NC5=CC=C(C6=NON=C56)[N+](=O)[O-])O)C
Structure:
CAS RN: 97807-27-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H22O3
MOLECULAR WEIGHT: 250.33338
SMILES: CC1=C[C@@H]2[C@](CC1)([C@]3(CC[C@@H](C34CO4)O2)C)CO
Structure:
CAS RN: 124857-59-6
CAS Name: 4-hydroxybenzoic acid 1-[3,10-dihydroxy-12-[2-[(4-hydroxyphenyl)-oxomethoxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxo-1-perylenyl]propan-2-yl ester
OPENEYE Name: [2-[3,10-dihydroxy-12-[2-(4-hydroxybenzoyl)oxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxo-perylen-1-yl]-1-methyl-ethyl] 4-hydroxybenzoate
IUPAC Name: 1-[3,10-dihydroxy-12-[2-(4-hydroxybenzoyl)oxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate
SYSTEMATIC NAME: 1-[12-[2-(4-hydroxyphenyl)carbonyloxypropyl]-2,6,7,11-tetramethoxy-3,10-bis(oxidanyl)-4,9-bis(oxidanylidene)perylen-1-yl]propan-2-yl 4-oxidanylbenzoate
MOLECULAR FORMULA: C44H38O14
MOLECULAR WEIGHT: 790.76412
SMILES: CC(CC1=C(C(=C2C(=O)C=C(C3=C4C(=CC(=O)C5=C(C(=C(C(=C45)C1=C32)CC(C)OC(=O)C6=CC=C(C=C6)O)OC)O)OC)OC)O)OC)OC(=O)C7=CC=C(C=C7)O
Structure:
CAS RN: 124843-68-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C29H26N4O4
MOLECULAR WEIGHT: 494.54114
SMILES: CC12C(C(=NC)CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=C(N2C7=C53)C=C(C=C8)OC)CNC6=O)OC
Structure:
CAS RN: 126221-75-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C29H26N4O4
MOLECULAR WEIGHT: 494.54114
SMILES: CC12C(C(=NC)CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=C(N2C7=C53)C=C(C=C8)OC)CNC6=O)OC
Structure:
CAS RN: 124842-93-9
CAS Name: N-[(1-butyl-2-pyrrolidinyl)methyl]-2-methyl-5-sulfamoyl-2,3-dihydrobenzofuran-7-carboxamide hydrochloride
OPENEYE Name: N-[(1-butylpyrrolidin-2-yl)methyl]-2-methyl-5-sulfamoyl-2,3-dihydrobenzofuran-7-carboxamide hydrochloride
IUPAC Name: N-[(1-butylpyrrolidin-2-yl)methyl]-2-methyl-5-sulfamoyl-2,3-dihydro-1-benzofuran-7-carboxamide hydrochloride
SYSTEMATIC NAME: N-[(1-butylpyrrolidin-2-yl)methyl]-2-methyl-5-sulfamoyl-2,3-dihydro-1-benzofuran-7-carboxamide hydrochloride
MOLECULAR FORMULA: C19H30ClN3O4S
MOLECULAR WEIGHT: 431.9772
SMILES: CCCCN1CCCC1CNC(=O)C2=CC(=CC3=C2OC(C3)C)S(=O)(=O)N.Cl
Structure:
CAS RN: 97731-02-7
CAS Name: (2R)-2-amino-3-(methylcarbamoylthio)propanoic acid ethyl ester
OPENEYE Name: ethyl (2R)-2-amino-3-(methylcarbamoylsulfanyl)propanoate
IUPAC Name: ethyl (2R)-2-amino-3-(methylcarbamoylsulfanyl)propanoate
SYSTEMATIC NAME: ethyl (2R)-2-azanyl-3-(methylcarbamoylsulfanyl)propanoate
MOLECULAR FORMULA: C7H14N2O3S
MOLECULAR WEIGHT: 206.26266
SMILES: CCOC(=O)[C@H](CSC(=O)NC)N
Structure:
CAS RN: 124833-45-0
CAS Name: (3S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-methylbutyl]amino]-1-oxopentyl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[[2-naphthalenyl(oxo)methyl]amino]phenyl]-1-oxoethyl]amino]-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]
OPENEYE Name: (3S)-4-[[(2S)-5-guanidino-2-[[(2S)-2-methylbutyl]amino]pentanoyl]amino]-3-[[(2S,3S)-2-[[(2S)-5-guanidino-2-[[2-[4-(naphthalene-2-carbonylamino)phenyl]acetyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoic acid
IUPAC Name: (3S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-methylbutyl]amino]pentanoyl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-(naphthalene-2-carbonylamino)phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
SYSTEMATIC NAME: (3S)-4-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-2-methylbutyl]amino]pentanoyl]amino]-3-[[(2S,3S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[2-[4-(naphthalen-2-ylcarbonylamino)phenyl]ethanoylamino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidan
MOLECULAR FORMULA: C46H66N12O8
MOLECULAR WEIGHT: 915.09184
SMILES: CC[C@H](C)CN[C@@H](CCCN=C(N)N)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CC1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C=C2
Structure:
CAS RN: 124831-98-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H28O4
MOLECULAR WEIGHT: 332.43392
SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC45C3(O4)CCC(=O)C5)C
Structure:
CAS RN: 97590-40-4
CAS Name: 2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
OPENEYE Name: 2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
IUPAC Name: 2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
SYSTEMATIC NAME: 2-[(4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
MOLECULAR FORMULA: C15H21NO4
MOLECULAR WEIGHT: 279.33154
SMILES: CC1(CC2=C(C=C(N2)C3C[C@@H]([C@H](O3)CO)O)C(=O)C1)C
Structure:
CAS RN: 124830-87-1
CAS Name: 5-methyl-6-propoxy-1H-pyrimidin-2-one
OPENEYE Name: 5-methyl-6-propoxy-1H-pyrimidin-2-one
IUPAC Name: 5-methyl-6-propoxy-1H-pyrimidin-2-one
SYSTEMATIC NAME: 5-methyl-6-propoxy-1H-pyrimidin-2-one
MOLECULAR FORMULA: C8H12N2O2
MOLECULAR WEIGHT: 168.19308
SMILES: CCCOC1=C(C=NC(=O)N1)C
Structure:
CAS RN: 124824-12-0
CAS Name: N-(4-iodophenyl)carbamic acid [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-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,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(4-iodophenyl)carbamate
IUPAC Name: [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(4-iodophenyl)carbamate
SYSTEMATIC NAME: [(3S,8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(4-iodophenyl)carbamate
MOLECULAR FORMULA: C28H36INO3
MOLECULAR WEIGHT: 561.49481
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NC5=CC=C(C=C5)I)C)C
Structure:
CAS RN: 142944-39-6
CAS Name: 9-methyl-2-[3-(4-phenyl-1-piperazinyl)propyl]-3,4-dihydropyrido[3,4-b]indol-1-one
OPENEYE Name: 9-methyl-2-[3-(4-phenylpiperazin-1-yl)propyl]-3,4-dihydropyrido[3,4-b]indol-1-one
IUPAC Name: 9-methyl-2-[3-(4-phenylpiperazin-1-yl)propyl]-3,4-dihydropyrido[3,4-b]indol-1-one
SYSTEMATIC NAME: 9-methyl-2-[3-(4-phenylpiperazin-1-yl)propyl]-3,4-dihydropyrido[3,4-b]indol-1-one
MOLECULAR FORMULA: C25H30N4O
MOLECULAR WEIGHT: 402.5319
SMILES: CN1C2=CC=CC=C2C3=C1C(=O)N(CC3)CCCN4CCN(CC4)C5=CC=CC=C5
Structure:
CAS RN: 124824-14-2
CAS Name: 9-methyl-2-[3-(4-phenyl-1-piperazinyl)propyl]-3,4-dihydropyrido[3,4-b]indol-1-one dihydrochloride
OPENEYE Name: 9-methyl-2-[3-(4-phenylpiperazin-1-yl)propyl]-3,4-dihydropyrido[3,4-b]indol-1-one dihydrochloride
IUPAC Name: 9-methyl-2-[3-(4-phenylpiperazin-1-yl)propyl]-3,4-dihydropyrido[3,4-b]indol-1-one dihydrochloride
SYSTEMATIC NAME: 9-methyl-2-[3-(4-phenylpiperazin-1-yl)propyl]-3,4-dihydropyrido[3,4-b]indol-1-one dihydrochloride
MOLECULAR FORMULA: C25H32Cl2N4O
MOLECULAR WEIGHT: 475.45378
SMILES: CN1C2=CC=CC=C2C3=C1C(=O)N(CC3)CCCN4CCN(CC4)C5=CC=CC=C5.Cl.Cl
Structure:
CAS RN: 124824-06-2
CAS Name: benzoic acid 1-[3,10-dihydroxy-12-(2-hydroxypropyl)-2,6,7,11-tetramethoxy-4,9-dioxo-1-perylenyl]propan-2-yl ester
OPENEYE Name: [2-[3,10-dihydroxy-12-(2-hydroxypropyl)-2,6,7,11-tetramethoxy-4,9-dioxo-perylen-1-yl]-1-methyl-ethyl] benzoate
IUPAC Name: 1-[3,10-dihydroxy-12-(2-hydroxypropyl)-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl benzoate
SYSTEMATIC NAME: 1-[2,6,7,11-tetramethoxy-3,10-bis(oxidanyl)-4,9-bis(oxidanylidene)-12-(2-oxidanylpropyl)perylen-1-yl]propan-2-yl benzoate
MOLECULAR FORMULA: C37H34O11
MOLECULAR WEIGHT: 654.65926
SMILES: CC(CC1=C(C(=C2C(=O)C=C(C3=C4C(=CC(=O)C5=C(C(=C(C(=C45)C1=C32)CC(C)OC(=O)C6=CC=CC=C6)OC)O)OC)OC)O)OC)O
Structure:
CAS RN: 124788-46-1
CAS Name: 1-[[2-amino-4-(3-bicyclo[2.2.1]heptanylamino)-5-pyrimidinyl]sulfonyl]-3-propan-2-ylurea
OPENEYE Name: 1-[2-amino-4-(norbornan-2-ylamino)pyrimidin-5-yl]sulfonyl-3-isopropyl-urea
IUPAC Name: 1-[2-amino-4-(3-bicyclo[2.2.1]heptanylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylurea
SYSTEMATIC NAME: 1-[2-azanyl-4-(3-bicyclo[2.2.1]heptanylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-yl-urea
MOLECULAR FORMULA: C15H24N6O3S
MOLECULAR WEIGHT: 368.45446
SMILES: CC(C)NC(=O)NS(=O)(=O)C1=CN=C(N=C1NC2CC3CCC2C3)N
Structure:
CAS RN: 124784-17-4
CAS Name: N-(4-iodophenyl)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-(4-iodophenyl)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-(4-iodophenyl)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-(4-iodophenyl)carbamate
MOLECULAR FORMULA: C34H50INO2
MOLECULAR WEIGHT: 631.67077
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)NC5=CC=C(C=C5)I)C)C
Structure:
CAS RN: 124784-16-3
CAS Name: 3-iodo-2,6-dimethylbenzoic acid [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-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,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-iodo-2,6-dimethyl-benzoate
IUPAC Name: [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-iodo-2,6-dimethylbenzoate
SYSTEMATIC NAME: [(3S,8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-iodanyl-2,6-dimethyl-benzoate
MOLECULAR FORMULA: C30H39IO3
MOLECULAR WEIGHT: 574.53333
SMILES: CC1=C(C(=C(C=C1)I)C)C(=O)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5C(=O)C)C)C
Structure:
CAS RN: 91464-97-0
CAS Name: (2S)-2-[[(2R,3S)-2-[[(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-hydroxy-7-methyl-1-oxo-2-propan-2-yloctyl]
OPENEYE Name: (2S)-2-[[(2R,3S)-2-[[(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-2-isopropyl-7-methyl-octanoyl]amino]-3-methyl-p
IUPAC Name: (2S)-2-[[(2R,3S)-2-[[(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-2-propan-2-yloctanoyl]amino]-3-methylpe
SYSTEMATIC NAME: (2S)-2-[[(2R,3S)-2-[[(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-7-methyl-4-oxidanyl-2-propan-2-yl-octanoyl]amino]-3-met
MOLECULAR FORMULA: C50H73N13O9
MOLECULAR WEIGHT: 1000.19632
SMILES: CC[C@H](C)[C@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CN=CN5)N)O)C(C)C
Structure:
CAS RN: 124784-15-2
CAS Name: 3-iodo-2,6-dimethylbenzoic acid [(10R,13R,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: [(10R,13R,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] 3-iodo-2,6-dimethyl-benzoate
IUPAC Name: [(10R,13R,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] 3-iodo-2,6-dimethylbenzoate
SYSTEMATIC NAME: [(10R,13R,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] 3-iodanyl-2,6-dimethyl-benzoate
MOLECULAR FORMULA: C36H53IO2
MOLECULAR WEIGHT: 644.70929
SMILES: CC1=C(C(=C(C=C1)I)C)C(=O)OC2CC[C@@]3(C4CC[C@@]5([C@H](CCC5C4CC=C3C2)[C@H](C)CCCC(C)C)C)C
Structure:
CAS RN: 124782-95-2
CAS Name: 6-bromo-2-(1-piperazinyl)quinoline
OPENEYE Name: 6-bromo-2-piperazin-1-yl-quinoline
IUPAC Name: 6-bromo-2-piperazin-1-ylquinoline
SYSTEMATIC NAME: 6-bromanyl-2-piperazin-1-yl-quinoline
MOLECULAR FORMULA: C13H14BrN3
MOLECULAR WEIGHT: 292.17436
SMILES: C1CN(CCN1)C2=NC3=C(C=C2)C=C(C=C3)Br
Structure:
CAS RN: 124779-46-0
CAS Name: N-(4-hydroxycyclohexyl)-N-methylnitrous amide
OPENEYE Name: N-(4-hydroxycyclohexyl)-N-methyl-nitrous amide
IUPAC Name: N-(4-hydroxycyclohexyl)-N-methylnitrous amide
SYSTEMATIC NAME: N-methyl-N-(4-oxidanylcyclohexyl)nitrous amide
MOLECULAR FORMULA: C7H14N2O2
MOLECULAR WEIGHT: 158.19826
SMILES: CN(C1CCC(CC1)O)N=O
Structure:
CAS RN: 124779-45-9
CAS Name: 1-ethyl-5-(1-naphthalenyl)-4,5-dihydroimidazol-2-amine hydrobromide
OPENEYE Name: 1-ethyl-5-(1-naphthyl)-4,5-dihydroimidazol-2-amine hydrobromide
IUPAC Name: 1-ethyl-5-naphthalen-1-yl-4,5-dihydroimidazol-2-amine hydrobromide
SYSTEMATIC NAME: 1-ethyl-5-naphthalen-1-yl-4,5-dihydroimidazol-2-amine hydrobromide
MOLECULAR FORMULA: C15H18BrN3
MOLECULAR WEIGHT: 320.22752
SMILES: CCN1C(CN=C1N)C2=CC=CC3=CC=CC=C32.Br
Structure:
CAS RN: 97180-80-8
CAS Name: (3R,4S,5S)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-[(methylthio)methyl]oxolane-3,4-diol
OPENEYE Name: (3R,4S,5S)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol
IUPAC Name: (3R,4S,5S)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
SYSTEMATIC NAME: (3R,4S,5S)-2-(7-azanyl-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
MOLECULAR FORMULA: C11H15N5O3S
MOLECULAR WEIGHT: 297.3335
SMILES: CSC[C@@H]1[C@H]([C@H](C(O1)C2=C3C(=NN2)C(=NC=N3)N)O)O
Structure:
CAS RN: 120119-16-6
CAS Name: 4-methyl-2,4-diazaspiro[4.5]dec-2-en-3-amine
OPENEYE Name: 4-methyl-2,4-diazaspiro[4.5]dec-2-en-3-amine
IUPAC Name: 4-methyl-2,4-diazaspiro[4.5]dec-2-en-3-amine
SYSTEMATIC NAME: 4-methyl-2,4-diazaspiro[4.5]dec-2-en-3-amine
MOLECULAR FORMULA: C9H17N3
MOLECULAR WEIGHT: 167.25138
SMILES: CN1C(=NCC12CCCCC2)N
Structure:
CAS RN: 124779-44-8
CAS Name: 4-methyl-2,4-diazaspiro[4.5]dec-2-en-3-amine hydrobromide
OPENEYE Name: 4-methyl-2,4-diazaspiro[4.5]dec-2-en-3-amine hydrobromide
IUPAC Name: 4-methyl-2,4-diazaspiro[4.5]dec-2-en-3-amine hydrobromide
SYSTEMATIC NAME: 4-methyl-2,4-diazaspiro[4.5]dec-2-en-3-amine hydrobromide
MOLECULAR FORMULA: C9H18BrN3
MOLECULAR WEIGHT: 248.16332
SMILES: CN1C(=NCC12CCCCC2)N.Br
Structure:
CAS RN: 124779-43-7
CAS Name: 2-(3-propyl-2-oxiranyl)quinoline
OPENEYE Name: 2-(3-propyloxiran-2-yl)quinoline
IUPAC Name: 2-(3-propyloxiran-2-yl)quinoline
SYSTEMATIC NAME: 2-(3-propyloxiran-2-yl)quinoline
MOLECULAR FORMULA: C14H15NO
MOLECULAR WEIGHT: 213.275
SMILES: CCCC1C(O1)C2=NC3=CC=CC=C3C=C2
Structure:
CAS RN: 124774-36-3
CAS Name: (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]amino]-5-[[(2S)-1-[[(1S,2R)-1-carbox
OPENEYE Name: (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S)-1-[[(1S,2R)-1-carboxy-2-hydroxy-p
IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]
SYSTEMATIC NAME: (4S)-4-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1,3-bis(
MOLECULAR FORMULA: C47H76N10O15
MOLECULAR WEIGHT: 1021.16434
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N)O
Structure:
CAS RN: 124763-47-9
CAS Name: 3-(3,4-dioxo-1-cyclohexa-1,5-dienyl)-N-methylpropanamide
OPENEYE Name: 3-(3,4-dioxocyclohexa-1,5-dien-1-yl)-N-methyl-propanamide
IUPAC Name: 3-(3,4-dioxocyclohexa-1,5-dien-1-yl)-N-methylpropanamide
SYSTEMATIC NAME: 3-[3,4-bis(oxidanylidene)cyclohexa-1,5-dien-1-yl]-N-methyl-propanamide
MOLECULAR FORMULA: C10H11NO3
MOLECULAR WEIGHT: 193.19924
SMILES: CNC(=O)CCC1=CC(=O)C(=O)C=C1
Structure:
CAS RN: 124756-24-7
CAS Name: 4,4-diethyl-2-[oxo-(3,4,5-trimethoxyphenyl)methyl]isoxazolidine-3,5-dione
OPENEYE Name: 4,4-diethyl-2-(3,4,5-trimethoxybenzoyl)isoxazolidine-3,5-dione
IUPAC Name: 4,4-diethyl-2-(3,4,5-trimethoxybenzoyl)-1,2-oxazolidine-3,5-dione
SYSTEMATIC NAME: 4,4-diethyl-2-(3,4,5-trimethoxyphenyl)carbonyl-1,2-oxazolidine-3,5-dione
MOLECULAR FORMULA: C17H21NO7
MOLECULAR WEIGHT: 351.35114
SMILES: CCC1(C(=O)N(OC1=O)C(=O)C2=CC(=C(C(=C2)OC)OC)OC)CC
Structure:
CAS RN: 124755-19-7
CAS Name: 2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-methylene-1-cyclohexa-2,5-dienone
OPENEYE Name: 2-tert-butyl-6-(2-hydroxy-1,1-dimethyl-ethyl)-4-methylene-cyclohexa-2,5-dien-1-one
IUPAC Name: 2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-methylidenecyclohexa-2,5-dien-1-one
SYSTEMATIC NAME: 2-tert-butyl-4-methylidene-6-(2-methyl-1-oxidanyl-propan-2-yl)cyclohexa-2,5-dien-1-one
MOLECULAR FORMULA: C15H22O2
MOLECULAR WEIGHT: 234.33398
SMILES: CC(C)(C)C1=CC(=C)C=C(C1=O)C(C)(C)CO
Structure:
CAS RN: 124753-55-5
CAS Name: 3-(1-hydroxybutyl)-4-methyl-2-oxolanone
OPENEYE Name: 3-(1-hydroxybutyl)-4-methyl-tetrahydrofuran-2-one
IUPAC Name: 3-(1-hydroxybutyl)-4-methyloxolan-2-one
SYSTEMATIC NAME: 4-methyl-3-(1-oxidanylbutyl)oxolan-2-one
MOLECULAR FORMULA: C9H16O3
MOLECULAR WEIGHT: 172.22154
SMILES: CCCC(C1C(COC1=O)C)O
Structure:
CAS RN: 118237-88-0
CAS Name: [(1S,4R)-4-(2,6-diamino-9-purinyl)-1-cyclopent-2-enyl]methanol
OPENEYE Name: [(1S,4R)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-yl]methanol
IUPAC Name: [(1S,4R)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-yl]methanol
SYSTEMATIC NAME: [(1S,4R)-4-[2,6-bis(azanyl)purin-9-yl]cyclopent-2-en-1-yl]methanol
MOLECULAR FORMULA: C11H14N6O
MOLECULAR WEIGHT: 246.26846
SMILES: C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(N=C3N)N)CO
Structure:
CAS RN: 124752-25-6
CAS Name: [(1S,4R)-4-(2,6-diamino-9-purinyl)-1-cyclopent-2-enyl]methanol
OPENEYE Name: [(1S,4R)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-yl]methanol
IUPAC Name: [(1S,4R)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-yl]methanol
SYSTEMATIC NAME: [(1S,4R)-4-[2,6-bis(azanyl)purin-9-yl]cyclopent-2-en-1-yl]methanol
MOLECULAR FORMULA: C11H14N6O
MOLECULAR WEIGHT: 246.26846
SMILES: C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(N=C3N)N)CO
Structure:
CAS RN: 124750-93-2
CAS Name: 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)-4-imidazolecarboxylic acid
OPENEYE Name: 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazole-4-carboxylic acid
IUPAC Name: 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazole-4-carboxylic acid
SYSTEMATIC NAME: 2-propyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazole-4-carboxylic acid
MOLECULAR FORMULA: C22H19F3N6O2
MOLECULAR WEIGHT: 456.42047
SMILES: CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(F)(F)F
Structure:
CAS RN: 124737-24-2
CAS Name: acetic acid [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-4H-thiazolo[4,5-d]pyrimidin-3-yl)-2-oxolanyl]methyl ester
OPENEYE Name: [(2R,3R,4R,5R)-3,4-diacetoxy-5-(5-amino-2,7-dioxo-4H-thiazolo[4,5-d]pyrimidin-3-yl)tetrahydrofuran-2-yl]methyl acetate
IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-4H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
SYSTEMATIC NAME: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-azanyl-2,7-bis(oxidanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl ethanoate
MOLECULAR FORMULA: C16H18N4O9S
MOLECULAR WEIGHT: 442.40052
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)N=C(N3)N)SC2=O)OC(=O)C)OC(=O)C
Structure:
CAS RN: 124735-06-4
CAS Name: 2-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]acetic acid
OPENEYE Name: 2-[[2-(acetylsulfanylmethyl)-3-phenyl-propanoyl]amino]acetic acid
IUPAC Name: 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
SYSTEMATIC NAME: 2-[[2-(ethanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]ethanoic acid
MOLECULAR FORMULA: C14H17NO4S
MOLECULAR WEIGHT: 295.35408
SMILES: CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)O
Structure:
CAS RN: 124729-58-4
CAS Name: (4R)-4-[(8R,9S,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-7-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
OPENEYE Name: (4R)-4-[(8R,9S,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-7-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
IUPAC Name: (4R)-4-[(8R,9S,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-7-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SYSTEMATIC NAME: (4R)-4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7-bis(oxidanyl)-7-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
MOLECULAR FORMULA: C27H46O4
MOLECULAR WEIGHT: 434.65174
SMILES: CCCC1(CC2CC(CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@H]([C@]4(CC3)C)[C@H](C)CCC(=O)O)C)O)O
Structure:
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