CAS RN: 88614-18-0
CAS Name: 3-fluoropropane-1,2-diamine
OPENEYE Name: 3-fluoropropane-1,2-diamine
IUPAC Name: 3-fluoropropane-1,2-diamine
SYSTEMATIC NAME: 3-fluoranylpropane-1,2-diamine
MOLECULAR FORMULA: C3H9FN2
MOLECULAR WEIGHT: 92.115363
SMILES: C(C(CF)N)N
Structure:
CAS RN: 122293-95-2
CAS Name: N-(5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamic acid ethyl ester
OPENEYE Name: ethyl N-(5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate
IUPAC Name: ethyl N-(5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate
SYSTEMATIC NAME: ethyl N-(5-azanyl-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate
MOLECULAR FORMULA: C17H19N5O2
MOLECULAR WEIGHT: 325.36506
SMILES: CCOC(=O)NC1=NC(=C2C(=C1)NC(C(=N2)C3=CC=CC=C3)C)N
Structure:
CAS RN: 83219-99-2
CAS Name: 2-hydroxy-3-(2-hydroxy-3-oxo-1-phenylbutyl)-1-benzopyran-4-one
OPENEYE Name: 2-hydroxy-3-(2-hydroxy-3-oxo-1-phenyl-butyl)chromen-4-one
IUPAC Name: 2-hydroxy-3-(2-hydroxy-3-oxo-1-phenylbutyl)chromen-4-one
SYSTEMATIC NAME: 2-oxidanyl-3-(2-oxidanyl-3-oxidanylidene-1-phenyl-butyl)chromen-4-one
MOLECULAR FORMULA: C19H16O5
MOLECULAR WEIGHT: 324.32734
SMILES: CC(=O)C(C(C1=CC=CC=C1)C2=C(OC3=CC=CC=C3C2=O)O)O
Structure:
CAS RN: 88485-37-4
CAS Name: (2S)-2-amino-4-sulfamoylbutanoic acid
OPENEYE Name: (2S)-2-amino-4-sulfamoyl-butanoic acid
IUPAC Name: (2S)-2-amino-4-sulfamoylbutanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-4-sulfamoyl-butanoic acid
MOLECULAR FORMULA: C4H10N2O4S
MOLECULAR WEIGHT: 182.1982
SMILES: C(CS(=O)(=O)N)[C@@H](C(=O)O)N
Structure:
CAS RN: 884-36-6
CAS Name: 2-[(2,4,6-triiodophenyl)methyl]butanoic acid [[(3R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]amino] ester
OPENEYE Name: [[(3R,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]amino] 2-[(2,4,6-triiodophenyl)methyl]butanoate
IUPAC Name: [[(3R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]amino] 2-[(2,4,6-triiodophenyl)methyl]butanoate
SYSTEMATIC NAME: [[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]amino] 2-[[2,4,6-tris(iodanyl)phenyl]methyl]butanoate
MOLECULAR FORMULA: C38H56I3NO3
MOLECULAR WEIGHT: 955.56955
SMILES: CCC(CC1=C(C=C(C=C1I)I)I)C(=O)ON[C@]2(CC[C@@]3(C4CC[C@@]5([C@H](CCC5C4CC=C3C2)[C@H](C)CCCC(C)C)C)C)O
Structure:
CAS RN: 88304-25-0
CAS Name: 1-(2-chloroethyl)-3-(1-$l^{1}-oxidanyl-2,2,6,6-tetramethyl-4-piperidinyl)-1-nitrosourea
OPENEYE Name: 1-(2-chloroethyl)-3-(1-$l^{1}-oxidanyl-2,2,6,6-tetramethyl-4-piperidyl)-1-nitroso-urea
IUPAC Name: 1-(2-chloroethyl)-3-(1-$l^{1}-oxidanyl-2,2,6,6-tetramethylpiperidin-4-yl)-1-nitrosourea
SYSTEMATIC NAME: 1-(2-chloroethyl)-3-(1-$l^{1}-oxidanyl-2,2,6,6-tetramethyl-piperidin-4-yl)-1-nitroso-urea
MOLECULAR FORMULA: C12H22ClN4O3
MOLECULAR WEIGHT: 305.78108
SMILES: CC1(CC(CC(N1[O])(C)C)NC(=O)N(CCCl)N=O)C
Structure:
CAS RN: 882-23-5
CAS Name: (2S)-2-amino-3-[4-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenoxy]phenyl]propanoic acid
OPENEYE Name: (2S)-2-amino-3-[4-[5-(2-amino-2-carboxy-ethyl)-2-hydroxy-phenoxy]phenyl]propanoic acid
IUPAC Name: (2S)-2-amino-3-[4-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenoxy]phenyl]propanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-3-[4-[5-(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)-2-oxidanyl-phenoxy]phenyl]propanoic acid
MOLECULAR FORMULA: C18H20N2O6
MOLECULAR WEIGHT: 360.3612
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)N)OC2=C(C=CC(=C2)CC(C(=O)O)N)O
Structure:
CAS RN: 88218-00-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C12H12F3N
MOLECULAR WEIGHT: 227.22559
SMILES: C1[C@H]2C[C@H]([C@@H]1C3=C2C=C(C=C3)C(F)(F)F)N
Structure:
CAS RN: 88216-79-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C23H28ClN3O4
MOLECULAR WEIGHT: 445.93912
SMILES: CN(C)CCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@H](C3)OC(=O)C4=CNC5=CC=CC=C54.Cl
Structure:
CAS RN: 88216-77-7
CAS Name: 3,4-dimethoxy-10,11-dimethyl-6,6a,7,8,13,13a-hexahydro[1]benzopyrano[4,3-b][1,5]benzodiazepine
OPENEYE Name: 3,4-dimethoxy-10,11-dimethyl-6,6a,7,8,13,13a-hexahydrochromeno[4,3-b][1,5]benzodiazepine
IUPAC Name: 3,4-dimethoxy-10,11-dimethyl-6,6a,7,8,13,13a-hexahydrochromeno[4,3-b][1,5]benzodiazepine
SYSTEMATIC NAME: 3,4-dimethoxy-10,11-dimethyl-6,6a,7,8,13,13a-hexahydrochromeno[4,3-b][1,5]benzodiazepine
MOLECULAR FORMULA: C20H24N2O3
MOLECULAR WEIGHT: 340.41616
SMILES: CC1=CC2=C(C=C1C)NC3C(CN2)COC4=C3C=CC(=C4OC)OC
Structure:
CAS RN: 88076-27-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C22H24ClNO5
MOLECULAR WEIGHT: 417.88266
SMILES: C1CC1CN2CCC34[C@H]5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)OC(=O)CCl
Structure:
CAS RN: 88076-24-8
CAS Name: (2S,3S)-3-[(4R,5S)-1-acetyl-5-formyl-2-methyl-4,5-dihydroimidazol-4-yl]-2,3-dihydroxypropanoic acid
OPENEYE Name: (2S,3S)-3-[(4R,5S)-1-acetyl-5-formyl-2-methyl-4,5-dihydroimidazol-4-yl]-2,3-dihydroxy-propanoic acid
IUPAC Name: (2S,3S)-3-[(4R,5S)-1-acetyl-5-formyl-2-methyl-4,5-dihydroimidazol-4-yl]-2,3-dihydroxypropanoic acid
SYSTEMATIC NAME: (2S,3S)-3-[(4R,5S)-1-ethanoyl-5-methanoyl-2-methyl-4,5-dihydroimidazol-4-yl]-2,3-bis(oxidanyl)propanoic acid
MOLECULAR FORMULA: C10H14N2O6
MOLECULAR WEIGHT: 258.22796
SMILES: CC1=N[C@H]([C@H](N1C(=O)C)C=O)[C@@H]([C@@H](C(=O)O)O)O
Structure:
CAS RN: 88011-27-2
CAS Name: 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)-N-(1-hydroxybutan-2-yl)acetamide
OPENEYE Name: 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)-N-[1-(hydroxymethyl)propyl]acetamide
IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-hydroxybutan-2-yl)acetamide
SYSTEMATIC NAME: 2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-N-(1-oxidanylbutan-2-yl)ethanamide
MOLECULAR FORMULA: C13H19N5O4
MOLECULAR WEIGHT: 309.32106
SMILES: CCC(CO)NC(=O)CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Structure:
CAS RN: 87988-71-4
CAS Name: 1-(4-carboxy-2-methyl-1-oxopentyl)-2,3-dihydroindole-2-carboxylic acid
OPENEYE Name: 1-(4-carboxy-2-methyl-pentanoyl)indoline-2-carboxylic acid
IUPAC Name: 1-(4-carboxy-2-methylpentanoyl)-2,3-dihydroindole-2-carboxylic acid
SYSTEMATIC NAME: 1-(2,4-dimethyl-5-oxidanyl-5-oxidanylidene-pentanoyl)-2,3-dihydroindole-2-carboxylic acid
MOLECULAR FORMULA: C16H19NO5
MOLECULAR WEIGHT: 305.32576
SMILES: CC(CC(C)C(=O)O)C(=O)N1C(CC2=CC=CC=C21)C(=O)O
Structure:
CAS RN: 82947-63-5
CAS Name: 3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile
OPENEYE Name: 3,3-bis(trifluoromethyl)norbornane-2,2-dicarbonitrile
IUPAC Name: 3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile
SYSTEMATIC NAME: 3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile
MOLECULAR FORMULA: C11H8F6N2
MOLECULAR WEIGHT: 282.185039
SMILES: C1CC2CC1C(C2(C(F)(F)F)C(F)(F)F)(C#N)C#N
Structure:
CAS RN: 82911-69-1
CAS Name: carbonic acid (2,5-dioxo-1-pyrrolidinyl) 9H-fluoren-9-ylmethyl ester
OPENEYE Name: (2,5-dioxopyrrolidin-1-yl) 9H-fluoren-9-ylmethyl carbonate
IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 9H-fluoren-9-ylmethyl carbonate
SYSTEMATIC NAME: [2,5-bis(oxidanylidene)pyrrolidin-1-yl] 9H-fluoren-9-ylmethyl carbonate
MOLECULAR FORMULA: C19H15NO5
MOLECULAR WEIGHT: 337.3261
SMILES: C1CC(=O)N(C1=O)OC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
Structure:
CAS RN: 143289-12-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C16H12O3
MOLECULAR WEIGHT: 252.26468
SMILES: C1=CC=C2C(=C1)C3=C4C25C(O5)C(C(C4=CC=C3)O)O
Structure:
CAS RN: 143289-13-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C16H12O3
MOLECULAR WEIGHT: 252.26468
SMILES: C1=CC=C2C(=C1)C3=C4C25C(O5)C(C(C4=CC=C3)O)O
Structure:
CAS RN: 87919-28-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C27H45NO6
MOLECULAR WEIGHT: 479.6493
SMILES: C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@H](CC4([C@@H]5C[C@@H]([C@H]6C[C@H](CC[C@@]6([C@H]5CC4([C@@H]3CN2C1)O)C)O)O)O)O)(C)O
Structure:
CAS RN: 87910-72-3
CAS Name: (1S,4S)-4-[[(2S,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-cyclopent-2-enecarbonitrile
OPENEYE Name: (1S,4S)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclopent-2-ene-1-carbonitrile
IUPAC Name: (1S,4S)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile
SYSTEMATIC NAME: (1S,4S)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-[(2S,4S,5R,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-cyclopent-2-ene-1-carbonitrile
MOLECULAR FORMULA: C18H27NO10
MOLECULAR WEIGHT: 417.40768
SMILES: C[C@@H]1[C@@H]([C@H](C[C@H](O1)O[C@H]2C[C@](C=C2)(C#N)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Structure:
CAS RN: 878-86-4
CAS Name: 1-(4-morpholinylmethyl)-1,3-diazinan-2-one
OPENEYE Name: 1-(morpholinomethyl)hexahydropyrimidin-2-one
IUPAC Name: 1-(morpholin-4-ylmethyl)-1,3-diazinan-2-one
SYSTEMATIC NAME: 1-(morpholin-4-ylmethyl)-1,3-diazinan-2-one
MOLECULAR FORMULA: C9H17N3O2
MOLECULAR WEIGHT: 199.25018
SMILES: C1CNC(=O)N(C1)CN2CCOCC2
Structure:
CAS RN: 878-17-1
CAS Name: 1-(2-hydroxyphenyl)ethane-1,2-diol
OPENEYE Name: 1-(2-hydroxyphenyl)ethane-1,2-diol
IUPAC Name: 1-(2-hydroxyphenyl)ethane-1,2-diol
SYSTEMATIC NAME: 1-(2-hydroxyphenyl)ethane-1,2-diol
MOLECULAR FORMULA: C8H10O3
MOLECULAR WEIGHT: 154.1632
SMILES: C1=CC=C(C(=C1)C(CO)O)O
Structure:
CAS RN: 82784-82-5
CAS Name: 3,4-dihydroxyphthalic acid
OPENEYE Name: 3,4-dihydroxyphthalic acid
IUPAC Name: 3,4-dihydroxyphthalic acid
SYSTEMATIC NAME: 3,4-bis(oxidanyl)phthalic acid
MOLECULAR FORMULA: C8H6O6
MOLECULAR WEIGHT: 198.12964
SMILES: C1=CC(=C(C(=C1C(=O)O)C(=O)O)O)O
Structure:
CAS RN: 82773-09-9
CAS Name: 3-nitro-[1,3]benzothiazolo[3,2-a]quinolin-12-ium
OPENEYE Name: 3-nitro-[1,3]benzothiazolo[3,2-a]quinolin-12-ium
IUPAC Name: 3-nitro-[1,3]benzothiazolo[3,2-a]quinolin-12-ium
SYSTEMATIC NAME: 3-nitro-[1,3]benzothiazolo[3,2-a]quinolin-12-ium
MOLECULAR FORMULA: C15H9N2O2S+
MOLECULAR WEIGHT: 281.30916
SMILES: C1=CC=C2C(=C1)[N+]3=C(S2)C=CC4=C3C=CC(=C4)[N+](=O)[O-]
Structure:
CAS RN: 82768-37-4
CAS Name: 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
OPENEYE Name: 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
IUPAC Name: 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SYSTEMATIC NAME: 7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
MOLECULAR FORMULA: C7H7NO3
MOLECULAR WEIGHT: 153.13538
SMILES: C1C=C(N2C1CC2=O)C(=O)O
Structure:
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