CAS RN: 76613-71-3
CAS Name: barium(2+); (4Z)-4-[(4-chloro-3-sulfonatophenyl)hydrazinylidene]-3-oxo-2-naphthalenecarboxylate
OPENEYE Name: barium(2+); (4Z)-4-[(4-chloro-3-sulfonato-phenyl)hydrazono]-3-oxo-naphthalene-2-carboxylate
IUPAC Name: barium(2+); (4Z)-4-[(4-chloro-3-sulfonatophenyl)hydrazinylidene]-3-oxonaphthalene-2-carboxylate
SYSTEMATIC NAME: barium(2+); (4Z)-4-[(4-chloranyl-3-sulfonato-phenyl)hydrazinylidene]-3-oxidanylidene-naphthalene-2-carboxylate
MOLECULAR FORMULA: C17H9BaClN2O6S
MOLECULAR WEIGHT: 542.10816
SMILES: C1=CC=C\2C(=C1)C=C(C(=O)/C2=N\NC3=CC(=C(C=C3)Cl)S(=O)(=O)[O-])C(=O)[O-].[Ba+2]
Structure:
CAS RN: 1039364-45-8
CAS Name: 4-chloro-2-iodopyrrolo[2,1-f][1,2,4]triazine
OPENEYE Name: 4-chloro-2-iodo-pyrrolo[2,1-f][1,2,4]triazine
IUPAC Name: 4-chloro-2-iodopyrrolo[2,1-f][1,2,4]triazine
SYSTEMATIC NAME: 4-chloranyl-2-iodanyl-pyrrolo[2,1-f][1,2,4]triazine
MOLECULAR FORMULA: C6H3ClIN3
MOLECULAR WEIGHT: 279.46559
SMILES: C1=CN2C(=C1)C(=NC(=N2)I)Cl
Structure:
CAS RN: 330641-16-2
CAS Name: [(5-chloro-3-oxido-1-benzotriazol-3-iumyl)-(dimethylamino)methylidene]-dimethylammonium tetrafluoroborate
OPENEYE Name: [(5-chloro-3-oxido-benzotriazol-3-ium-1-yl)-(dimethylamino)methylene]-dimethyl-ammonium tetrafluoroborate
IUPAC Name: [(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
SYSTEMATIC NAME: [(5-chloranyl-3-oxidanidyl-benzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethyl-azanium tetrafluoroborate
MOLECULAR FORMULA: C11H15BClF4N5O
MOLECULAR WEIGHT: 355.527313
SMILES: [B-](F)(F)(F)F.CN(C)C(=[N+](C)C)N1C2=C(C=C(C=C2)Cl)[N+](=N1)[O-]
Structure:
CAS RN: 1017601-66-9
CAS Name: 5-(3-hydroxyphenyl)-1-(phenylmethyl)-2,3-dihydropyridin-4-one
OPENEYE Name: 1-benzyl-5-(3-hydroxyphenyl)-2,3-dihydropyridin-4-one
IUPAC Name: 1-benzyl-5-(3-hydroxyphenyl)-2,3-dihydropyridin-4-one
SYSTEMATIC NAME: 5-(3-hydroxyphenyl)-1-(phenylmethyl)-2,3-dihydropyridin-4-one
MOLECULAR FORMULA: C18H17NO2
MOLECULAR WEIGHT: 279.33308
SMILES: C1CN(C=C(C1=O)C2=CC(=CC=C2)O)CC3=CC=CC=C3
Structure:
CAS RN: 112380-28-6
CAS Name: N-ethyl-N-nitrosoacetamide
OPENEYE Name: N-ethyl-N-nitroso-acetamide
IUPAC Name: N-ethyl-N-nitrosoacetamide
SYSTEMATIC NAME: N-ethyl-N-nitroso-ethanamide
MOLECULAR FORMULA: C4H8N2O2
MOLECULAR WEIGHT: 116.11852
SMILES: CCN(C(=O)C)N=O
Structure:
CAS RN: 8047-67-4
CAS Name: iron(3+); (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate
OPENEYE Name: ferric (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxo-hexanoate
IUPAC Name: iron(3+); (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate
SYSTEMATIC NAME: iron(3+); (2R,3S,4S,5S)-2,3,4,5,6-pentakis(oxidanyl)-6-oxidanylidene-hexanoate
MOLECULAR FORMULA: C18H27FeO24
MOLECULAR WEIGHT: 683.23758
SMILES: [C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)O)O)O.[C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)O)O)O.[C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)O)O)O.[Fe+3]
Structure:
CAS RN: 12001-35-3
CAS Name: iron(3+); (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate
OPENEYE Name: ferric (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxo-hexanoate
IUPAC Name: iron(3+); (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate
SYSTEMATIC NAME: iron(3+); (2R,3S,4S,5S)-2,3,4,5,6-pentakis(oxidanyl)-6-oxidanylidene-hexanoate
MOLECULAR FORMULA: C18H27FeO24
MOLECULAR WEIGHT: 683.23758
SMILES: [C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)O)O)O.[C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)O)O)O.[C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)O)O)O.[Fe+3]
Structure:
CAS RN: 12678-06-7
CAS Name: iron(3+); (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate
OPENEYE Name: ferric (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxo-hexanoate
IUPAC Name: iron(3+); (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate
SYSTEMATIC NAME: iron(3+); (2R,3S,4S,5S)-2,3,4,5,6-pentakis(oxidanyl)-6-oxidanylidene-hexanoate
MOLECULAR FORMULA: C18H27FeO24
MOLECULAR WEIGHT: 683.23758
SMILES: [C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)O)O)O.[C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)O)O)O.[C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)O)O)O.[Fe+3]
Structure:
CAS RN: 75050-77-0
CAS Name: iron(3+); (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate
OPENEYE Name: ferric (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxo-hexanoate
IUPAC Name: iron(3+); (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate
SYSTEMATIC NAME: iron(3+); (2R,3S,4S,5S)-2,3,4,5,6-pentakis(oxidanyl)-6-oxidanylidene-hexanoate
MOLECULAR FORMULA: C18H27FeO24
MOLECULAR WEIGHT: 683.23758
SMILES: [C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)O)O)O.[C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)O)O)O.[C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)O)O)O.[Fe+3]
Structure:
CAS RN: 41279-80-5
CAS Name: hydrogen sulfate; 4-hydroxybenzenediazonium
OPENEYE Name: hydrogen sulfate; 4-hydroxybenzenediazonium
IUPAC Name: hydrogen sulfate; 4-hydroxybenzenediazonium
SYSTEMATIC NAME: hydrogen sulfate; 4-oxidanylbenzenediazonium
MOLECULAR FORMULA: C6H6N2O5S
MOLECULAR WEIGHT: 218.18724
SMILES: C1=CC(=CC=C1[N+]#N)O.OS(=O)(=O)[O-]
Structure:
CAS RN: 274901-16-5
CAS Name: (2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]-1-oxoethyl]-2-pyrrolidinecarbonitrile
OPENEYE Name: (2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
IUPAC Name: (2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
SYSTEMATIC NAME: (2R)-1-[2-[(3-oxidanyl-1-adamantyl)amino]ethanoyl]pyrrolidine-2-carbonitrile
MOLECULAR FORMULA: C17H25N3O2
MOLECULAR WEIGHT: 303.3993
SMILES: C1C[C@@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N
Structure:
CAS RN: 136591-58-7
CAS Name: N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
OPENEYE Name: N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxy-butyl]phenyl]methanesulfonamide
IUPAC Name: N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
SYSTEMATIC NAME: N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-oxidanyl-butyl]phenyl]methanesulfonamide
MOLECULAR FORMULA: C20H36N2O3S
MOLECULAR WEIGHT: 384.57644
SMILES: CCCCCCCN(CC)CCC[C@@H](C1=CC=C(C=C1)NS(=O)(=O)C)O
Structure:
CAS RN: 125590-73-0
CAS Name: (2S,3R,4S,5S,6R)-2-(2-ethylhexoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
OPENEYE Name: (2S,3R,4S,5S,6R)-2-(2-ethylhexoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
IUPAC Name: (2S,3R,4S,5S,6R)-2-(2-ethylhexoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SYSTEMATIC NAME: (2S,3R,4S,5S,6R)-2-(2-ethylhexoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
MOLECULAR FORMULA: C14H28O6
MOLECULAR WEIGHT: 292.36852
SMILES: CCCCC(CC)CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Structure:
CAS RN: 177406-68-7
CAS Name: N-[(2R)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid propan-2-yl ester
OPENEYE Name: isopropyl N-[(1R)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl]-2-methyl-propyl]carbamate
IUPAC Name: propan-2-yl N-[(2R)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SYSTEMATIC NAME: propan-2-yl N-[(2R)-1-[[(1R)-1-(6-fluoranyl-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate
MOLECULAR FORMULA: C18H24FN3O3S
MOLECULAR WEIGHT: 381.464863
SMILES: C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@@H](C(C)C)NC(=O)OC(C)C
Structure:
CAS RN: 365564-65-4
CAS Name: N-[(2R)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid propan-2-yl ester
OPENEYE Name: isopropyl N-[(1R)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl]-2-methyl-propyl]carbamate
IUPAC Name: propan-2-yl N-[(2R)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SYSTEMATIC NAME: propan-2-yl N-[(2R)-1-[[(1R)-1-(6-fluoranyl-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate
MOLECULAR FORMULA: C18H24FN3O3S
MOLECULAR WEIGHT: 381.464863
SMILES: C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@@H](C(C)C)NC(=O)OC(C)C
Structure:
CAS RN: 147511-69-1
CAS Name: (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate
OPENEYE Name: (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolyl]-3,5-dihydroxy-hept-6-enoate
IUPAC Name: (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
SYSTEMATIC NAME: (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-bis(oxidanyl)hept-6-enoate
MOLECULAR FORMULA: C25H23FNO4-
MOLECULAR WEIGHT: 420.452823
SMILES: C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F
Structure:
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