CAS RN: 63598-46-9
CAS Name: (2R)-2-[(3S)-3-[[2-(hydroxyamino)-1-oxo-2-(4-oxo-1-cyclohexa-2,5-dienylidene)ethyl]amino]-2-oxo-1-azetidinyl]-2-(4-hydroxyphenyl)acetic acid
OPENEYE Name: (2R)-2-[(3S)-3-[[2-(hydroxyamino)-2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetyl]amino]-2-oxo-azetidin-1-yl]-2-(4-hydroxyphenyl)acetic acid
IUPAC Name: (2R)-2-[(3S)-3-[[2-(hydroxyamino)-2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetyl]amino]-2-oxoazetidin-1-yl]-2-(4-hydroxyphenyl)acetic acid
SYSTEMATIC NAME: (2R)-2-(4-hydroxyphenyl)-2-[(3S)-3-[[2-(oxidanylamino)-2-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)ethanoyl]amino]-2-oxidanylidene-azetidin-1-yl]ethanoic acid
MOLECULAR FORMULA: C19H17N3O7
MOLECULAR WEIGHT: 399.35418
SMILES: C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)C(=C3C=CC(=O)C=C3)NO
Structure:
CAS RN: 50512-54-4
CAS Name: 3-(5-amino-4-chloro-3-hydroxy-1H-pyridazin-2-yl)cyclohexa-3,5-diene-1,2-dione
OPENEYE Name: 3-(5-amino-4-chloro-3-hydroxy-1H-pyridazin-2-yl)-1,2-benzoquinone
IUPAC Name: 3-(5-amino-4-chloro-3-hydroxy-1H-pyridazin-2-yl)cyclohexa-3,5-diene-1,2-dione
SYSTEMATIC NAME: 3-(5-azanyl-4-chloranyl-3-oxidanyl-1H-pyridazin-2-yl)cyclohexa-3,5-diene-1,2-dione
MOLECULAR FORMULA: C10H8ClN3O3
MOLECULAR WEIGHT: 253.64182
SMILES: C1=CC(=O)C(=O)C(=C1)N2C(=C(C(=CN2)N)Cl)O
Structure:
CAS RN: 6384-28-7
CAS Name: (3S,5R,9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
OPENEYE Name: (3S,5R,9R,10R,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-4,4,10,13-tetramethyl-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
IUPAC Name: (3S,5R,9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SYSTEMATIC NAME: (3S,5R,9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
MOLECULAR FORMULA: C29H50O
MOLECULAR WEIGHT: 414.7067
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C
Structure:
CAS RN: 2870-60-2
CAS Name: 2-acetamidobenzoate
OPENEYE Name: 2-acetamidobenzoate
IUPAC Name: 2-acetamidobenzoate
SYSTEMATIC NAME: 2-acetamidobenzoate
MOLECULAR FORMULA: C9H8NO3-
MOLECULAR WEIGHT: 178.16472
SMILES: CC(=O)NC1=CC=CC=C1C(=O)[O-]
Structure:
CAS RN: 104-98-3
CAS Name: (E)-3-(1H-imidazol-5-yl)-2-propenoate
OPENEYE Name: (E)-3-(1H-imidazol-5-yl)prop-2-enoate
IUPAC Name: (E)-3-(1H-imidazol-5-yl)prop-2-enoate
SYSTEMATIC NAME: (E)-3-(1H-imidazol-5-yl)prop-2-enoate
MOLECULAR FORMULA: C6H5N2O2-
MOLECULAR WEIGHT: 137.1161
SMILES: C1=C(NC=N1)/C=C/C(=O)[O-]
Structure:
CAS RN: 9042-14-2
CAS Name: (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]oxy]hexanal
OPENEYE Name: (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hexanal
IUPAC Name: (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
SYSTEMATIC NAME: (2R,3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,4,5-tetrakis(oxidanyl)hexanal
MOLECULAR FORMULA: C18H32O16
MOLECULAR WEIGHT: 504.43708
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O)O)O)O
Structure:
CAS RN: 40031-31-0
CAS Name: (3S)-1,3,4-trihydroxy-2-butanone
OPENEYE Name: (3S)-1,3,4-trihydroxybutan-2-one
IUPAC Name: (3S)-1,3,4-trihydroxybutan-2-one
SYSTEMATIC NAME: (3S)-1,3,4-tris(oxidanyl)butan-2-one
MOLECULAR FORMULA: C4H8O4
MOLECULAR WEIGHT: 120.10392
SMILES: C([C@@H](C(=O)CO)O)O
Structure:
CAS RN: 2964-00-3
CAS Name: 2-methylenebutanedioate
OPENEYE Name: 2-methylenebutanedioate
IUPAC Name: 2-methylidenebutanedioate
SYSTEMATIC NAME: 2-methylidenebutanedioate
MOLECULAR FORMULA: C5H4O4-2
MOLECULAR WEIGHT: 128.08286
SMILES: C=C(CC(=O)[O-])C(=O)[O-]
Structure:
CAS RN: 6422-34-0
CAS Name: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanoate
OPENEYE Name: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanoate
IUPAC Name: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanoate
SYSTEMATIC NAME: (2R,3R,4S,5S)-2,3,4,5-tetrakis(oxidanyl)hexanoate
MOLECULAR FORMULA: C6H11O6-
MOLECULAR WEIGHT: 179.14794
SMILES: C[C@@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O
Structure:
CAS RN: 1187-99-1
CAS Name: 2-hydroxy-4-oxopentanedioate
OPENEYE Name: 2-hydroxy-4-oxo-pentanedioate
IUPAC Name: 2-hydroxy-4-oxopentanedioate
SYSTEMATIC NAME: 2-oxidanyl-4-oxidanylidene-pentanedioate
MOLECULAR FORMULA: C5H4O6-2
MOLECULAR WEIGHT: 160.08166
SMILES: C(C(C(=O)[O-])O)C(=O)C(=O)[O-]
Structure:
CAS RN: 1114-17-6
CAS Name: (2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoate
OPENEYE Name: (2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoate
IUPAC Name: (2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoate
SYSTEMATIC NAME: (2R,3S,4R,5S)-2,3,4,5,6-pentakis(oxidanyl)hexanoate
MOLECULAR FORMULA: C6H11O7-
MOLECULAR WEIGHT: 195.14734
SMILES: C([C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O
Structure:
CAS RN: 13929-35-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C39H49NO14
MOLECULAR WEIGHT: 755.80466
SMILES: C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)O)/C
Structure:
CAS RN: 444-09-7
CAS Name: [(3S,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] phosphate
OPENEYE Name: [(3S,4R,5S)-3,4,5-trihydroxy-2-oxo-hexyl] phosphate
IUPAC Name: [(3S,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] phosphate
SYSTEMATIC NAME: [(3S,4R,5S)-3,4,5-tris(oxidanyl)-2-oxidanylidene-hexyl] phosphate
MOLECULAR FORMULA: C6H11O8P-2
MOLECULAR WEIGHT: 242.120501
SMILES: C[C@@H]([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)O
Structure:
CAS RN: 75645-23-7
CAS Name: (E)-2-amino-4-[5-(2-amino-2-carboxyethyl)-1,1,3-trimethyl-2H-imidazol-1-ium-2-yl]-3-butenoate
OPENEYE Name: (E)-2-amino-4-[5-(2-amino-2-carboxy-ethyl)-1,1,3-trimethyl-2H-imidazol-1-ium-2-yl]but-3-enoate
IUPAC Name: (E)-2-amino-4-[5-(2-amino-2-carboxyethyl)-1,1,3-trimethyl-2H-imidazol-1-ium-2-yl]but-3-enoate
SYSTEMATIC NAME: (E)-2-azanyl-4-[5-(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)-1,1,3-trimethyl-2H-imidazol-1-ium-2-yl]but-3-enoate
MOLECULAR FORMULA: C13H22N4O4
MOLECULAR WEIGHT: 298.33818
SMILES: CN1C=C([N+](C1/C=C/C(C(=O)[O-])N)(C)C)CC(C(=O)O)N
Structure:
CAS RN: 34844-28-5
CAS Name: (2E)-2-(5-oxo-2-furanylidene)acetic acid
OPENEYE Name: (2E)-2-(5-oxo-2-furylidene)acetic acid
IUPAC Name: (2E)-2-(5-oxofuran-2-ylidene)acetic acid
SYSTEMATIC NAME: (2E)-2-(5-oxidanylidenefuran-2-ylidene)ethanoic acid
MOLECULAR FORMULA: C6H4O4
MOLECULAR WEIGHT: 140.09356
SMILES: C\1=CC(=O)O/C1=C/C(=O)O
Structure:
CAS RN: 18529-79-8
CAS Name: (2E)-2-(5-oxo-2-furanylidene)acetic acid
OPENEYE Name: (2E)-2-(5-oxo-2-furylidene)acetic acid
IUPAC Name: (2E)-2-(5-oxofuran-2-ylidene)acetic acid
SYSTEMATIC NAME: (2E)-2-(5-oxidanylidenefuran-2-ylidene)ethanoic acid
MOLECULAR FORMULA: C6H4O4
MOLECULAR WEIGHT: 140.09356
SMILES: C\1=CC(=O)O/C1=C/C(=O)O
Structure:
CAS RN: 73237-79-3
CAS Name: (2E)-2-(5-oxo-2-furanylidene)acetic acid
OPENEYE Name: (2E)-2-(5-oxo-2-furylidene)acetic acid
IUPAC Name: (2E)-2-(5-oxofuran-2-ylidene)acetic acid
SYSTEMATIC NAME: (2E)-2-(5-oxidanylidenefuran-2-ylidene)ethanoic acid
MOLECULAR FORMULA: C6H4O4
MOLECULAR WEIGHT: 140.09356
SMILES: C\1=CC(=O)O/C1=C/C(=O)O
Structure:
CAS RN: 467-13-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C18H19NO3
MOLECULAR WEIGHT: 297.34836
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)C=C4
Structure:
CAS RN: 14901-08-7
CAS Name: (Z)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethylimino]ammonium
OPENEYE Name: (Z)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethylimino]ammonium
IUPAC Name: (Z)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino]azanium
SYSTEMATIC NAME: (Z)-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethylimino-methyl-oxidanidyl-azanium
MOLECULAR FORMULA: C8H16N2O7
MOLECULAR WEIGHT: 252.22184
SMILES: C/[N+](=N/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/[O-]
Structure:
CAS RN: 2591-17-5
CAS Name: (2Z,4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-4-thiazolidinecarboxylic acid
OPENEYE Name: (2Z,4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)thiazolidine-4-carboxylic acid
IUPAC Name: (2Z,4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carboxylic acid
SYSTEMATIC NAME: (2Z,4S)-2-(6-oxidanylidene-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carboxylic acid
MOLECULAR FORMULA: C11H8N2O3S2
MOLECULAR WEIGHT: 280.32282
SMILES: C1[C@@H](N/C(=C/2\N=C3C=CC(=O)C=C3S2)/S1)C(=O)O
Structure:
CAS RN: 585-18-2
CAS Name: [(2R,3R)-2,3-dihydroxy-4-oxobutyl] phosphate
OPENEYE Name: [(2R,3R)-2,3-dihydroxy-4-oxo-butyl] phosphate
IUPAC Name: [(2R,3R)-2,3-dihydroxy-4-oxobutyl] phosphate
SYSTEMATIC NAME: [(2R,3R)-2,3-bis(oxidanyl)-4-oxidanylidene-butyl] phosphate
MOLECULAR FORMULA: C4H7O7P-2
MOLECULAR WEIGHT: 198.067941
SMILES: C([C@H]([C@H](C=O)O)O)OP(=O)([O-])[O-]
Structure:
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