CAS RN: 856206-12-7
CAS Name: methanolate; titanium(4+)
OPENEYE Name: methanolate; titanium(4+)
IUPAC Name: methanolate; titanium(4+)
SYSTEMATIC NAME: methanolate; titanium(4+)
MOLECULAR FORMULA: C4H12O4Ti
MOLECULAR WEIGHT: 172.00268
SMILES: C[O-].C[O-].C[O-].C[O-].[Ti+4]
Structure:
CAS RN: 962-81-2
CAS Name: 3-(2-amino-1-hydroxypropyl)phenol; (2S,3S)-2,3-dihydroxybutanedioic acid
OPENEYE Name: 3-(2-amino-1-hydroxy-propyl)phenol; (2S,3S)-2,3-dihydroxybutanedioic acid
IUPAC Name: 3-(2-amino-1-hydroxypropyl)phenol; (2S,3S)-2,3-dihydroxybutanedioic acid
SYSTEMATIC NAME: 3-(2-azanyl-1-oxidanyl-propyl)phenol; (2S,3S)-2,3-bis(oxidanyl)butanedioic acid
MOLECULAR FORMULA: C13H19NO8
MOLECULAR WEIGHT: 317.29186
SMILES: CC(C(C1=CC(=CC=C1)O)O)N.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
Structure:
CAS RN: 917-13-5
CAS Name: (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
OPENEYE Name: (3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
IUPAC Name: (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SYSTEMATIC NAME: (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
MOLECULAR FORMULA: C33H57N3O9
MOLECULAR WEIGHT: 639.82038
SMILES: CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
Structure:
CAS RN: 868-19-9
CAS Name: strontium (2R,3R)-2,3-dihydroxybutanedioate
OPENEYE Name: strontium (2R,3R)-2,3-dihydroxybutanedioate
IUPAC Name: strontium (2R,3R)-2,3-dihydroxybutanedioate
SYSTEMATIC NAME: strontium (2R,3R)-2,3-bis(oxidanyl)butanedioate
MOLECULAR FORMULA: C4H4O6Sr
MOLECULAR WEIGHT: 235.69096
SMILES: [C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[Sr+2]
Structure:
CAS RN: 132305-04-5
CAS Name: oxalate; yttrium(3+)
OPENEYE Name: oxalate; yttrium(3+)
IUPAC Name: oxalate; yttrium(3+)
SYSTEMATIC NAME: ethanedioate; yttrium(3+)
MOLECULAR FORMULA: C6O12Y2
MOLECULAR WEIGHT: 441.8687
SMILES: C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[Y+3].[Y+3]
Structure:
CAS RN: 26997-52-4
CAS Name: oxalate; yttrium(3+)
OPENEYE Name: oxalate; yttrium(3+)
IUPAC Name: oxalate; yttrium(3+)
SYSTEMATIC NAME: ethanedioate; yttrium(3+)
MOLECULAR FORMULA: C6O12Y2
MOLECULAR WEIGHT: 441.8687
SMILES: C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[Y+3].[Y+3]
Structure:
CAS RN: 57158-22-2
CAS Name: oxalate; yttrium(3+)
OPENEYE Name: oxalate; yttrium(3+)
IUPAC Name: oxalate; yttrium(3+)
SYSTEMATIC NAME: ethanedioate; yttrium(3+)
MOLECULAR FORMULA: C6O12Y2
MOLECULAR WEIGHT: 441.8687
SMILES: C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[Y+3].[Y+3]
Structure:
CAS RN: 57417-69-3
CAS Name: oxalate; yttrium(3+)
OPENEYE Name: oxalate; yttrium(3+)
IUPAC Name: oxalate; yttrium(3+)
SYSTEMATIC NAME: ethanedioate; yttrium(3+)
MOLECULAR FORMULA: C6O12Y2
MOLECULAR WEIGHT: 441.8687
SMILES: C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[Y+3].[Y+3]
Structure:
CAS RN: 867-63-0
CAS Name: erbium(3+); oxalate
OPENEYE Name: erbium(3+); oxalate
IUPAC Name: erbium(3+); oxalate
SYSTEMATIC NAME: erbium(3+); ethanedioate
MOLECULAR FORMULA: C6Er2O12
MOLECULAR WEIGHT: 598.575
SMILES: C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[Er+3].[Er+3]
Structure:
CAS RN: 829-74-3
CAS Name: 4-[(1R,2S)-2-amino-1-hydroxypropyl]benzene-1,2-diol
OPENEYE Name: 4-[(1R,2S)-2-amino-1-hydroxy-propyl]benzene-1,2-diol
IUPAC Name: 4-[(1R,2S)-2-amino-1-hydroxypropyl]benzene-1,2-diol
SYSTEMATIC NAME: 4-[(1R,2S)-2-azanyl-1-oxidanyl-propyl]benzene-1,2-diol
MOLECULAR FORMULA: C9H13NO3
MOLECULAR WEIGHT: 183.20442
SMILES: C[C@@H]([C@@H](C1=CC(=C(C=C1)O)O)O)N
Structure:
CAS RN: 815-91-8
CAS Name: [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-7-phosphonooxyheptyl] dihydrogen phosphate
OPENEYE Name: [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-7-phosphonooxy-heptyl] dihydrogen phosphate
IUPAC Name: [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-7-phosphonooxyheptyl] dihydrogen phosphate
SYSTEMATIC NAME: [(2R,3R,4R,5S)-2,3,4,5-tetrakis(oxidanyl)-6-oxidanylidene-7-phosphonooxy-heptyl] dihydrogen phosphate
MOLECULAR FORMULA: C7H16O13P2
MOLECULAR WEIGHT: 370.141662
SMILES: C([C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O)OP(=O)(O)O
Structure:
CAS RN: 54377-04-7
CAS Name: 1H-2,1,3-benzothiadiazol-4-one
OPENEYE Name: 1H-2,1,3-benzothiadiazol-4-one
IUPAC Name: 1H-2,1,3-benzothiadiazol-4-one
SYSTEMATIC NAME: 1H-2,1,3-benzothiadiazol-4-one
MOLECULAR FORMULA: C6H4N2OS
MOLECULAR WEIGHT: 152.17376
SMILES: C1=CC(=O)C2=NSNC2=C1
Structure:
CAS RN: 735-46-6
CAS Name: (3S)-3,5-dihydroxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g][1]benzopyran-6-one
OPENEYE Name: (3S)-3,5-dihydroxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
IUPAC Name: (3S)-3,5-dihydroxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
SYSTEMATIC NAME: (3S)-2,2,8-trimethyl-3,5-bis(oxidanyl)-3,4-dihydropyrano[3,2-g]chromen-6-one
MOLECULAR FORMULA: C15H16O5
MOLECULAR WEIGHT: 276.28454
SMILES: CC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@H](C3)O)(C)C)O
Structure:
CAS RN: 80220-04-8
CAS Name: 1,1,2-trichloro-2-ethoxyethane
OPENEYE Name: 1,1,2-trichloro-2-ethoxy-ethane
IUPAC Name: 1,1,2-trichloro-2-ethoxyethane
SYSTEMATIC NAME: 1,1,2-tris(chloranyl)-2-ethoxy-ethane
MOLECULAR FORMULA: C4H7Cl3O
MOLECULAR WEIGHT: 177.45678
SMILES: CCOC(C(Cl)Cl)Cl
Structure:
CAS RN: 676-47-1
CAS Name: dipotassium butanedioate
OPENEYE Name: dipotassium butanedioate
IUPAC Name: dipotassium butanedioate
SYSTEMATIC NAME: dipotassium butanedioate
MOLECULAR FORMULA: C4H4K2O4
MOLECULAR WEIGHT: 194.26876
SMILES: C(CC(=O)[O-])C(=O)[O-].[K+].[K+]
Structure:
CAS RN: 641-17-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H15NO3
MOLECULAR WEIGHT: 281.3059
SMILES: C1CN[C@@H]2CC3=C(C=CC(=C3)O)C4=C2C1=CC5=C4OCO5
Structure:
CAS RN: 72998-15-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H15NO3
MOLECULAR WEIGHT: 281.3059
SMILES: C1CN[C@@H]2CC3=C(C=CC(=C3)O)C4=C2C1=CC5=C4OCO5
Structure:
CAS RN: 636-13-5
CAS Name: manganese(2+) dibenzoate
OPENEYE Name: manganous dibenzoate
IUPAC Name: manganese(2+) dibenzoate
SYSTEMATIC NAME: manganese(2+) dibenzoate
MOLECULAR FORMULA: C14H10MnO4
MOLECULAR WEIGHT: 297.164849
SMILES: C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].[Mn+2]
Structure:
CAS RN: 6706-92-9
CAS Name: ethane-1,2-diamine dihydrobromide
OPENEYE Name: ethane-1,2-diamine dihydrobromide
IUPAC Name: ethane-1,2-diamine dihydrobromide
SYSTEMATIC NAME: ethane-1,2-diamine dihydrobromide
MOLECULAR FORMULA: C2H10Br2N2
MOLECULAR WEIGHT: 221.9222
SMILES: C(CN)N.Br.Br
Structure:
CAS RN: 328-48-3
CAS Name: 4,5-diamino-5-oxopentanoic acid
OPENEYE Name: 4,5-diamino-5-oxo-pentanoic acid
IUPAC Name: 4,5-diamino-5-oxopentanoic acid
SYSTEMATIC NAME: 4,5-bis(azanyl)-5-oxidanylidene-pentanoic acid
MOLECULAR FORMULA: C5H10N2O3
MOLECULAR WEIGHT: 146.1445
SMILES: C(CC(=O)O)C(C(=O)N)N
Structure:
CAS RN: 591-65-1
CAS Name: barium(2+); 9-octadecenoate
OPENEYE Name: barium(2+); octadec-9-enoate
IUPAC Name: barium(2+); octadec-9-enoate
SYSTEMATIC NAME: barium(2+); octadec-9-enoate
MOLECULAR FORMULA: C36H66BaO4
MOLECULAR WEIGHT: 700.23384
SMILES: CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Ba+2]
Structure:
CAS RN: 587-11-1
CAS Name: 2-(4-fluorophenoxy)-2-methylpropanoic acid
OPENEYE Name: 2-(4-fluorophenoxy)-2-methyl-propanoic acid
IUPAC Name: 2-(4-fluorophenoxy)-2-methylpropanoic acid
SYSTEMATIC NAME: 2-(4-fluoranylphenoxy)-2-methyl-propanoic acid
MOLECULAR FORMULA: C10H11FO3
MOLECULAR WEIGHT: 198.190943
SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)F
Structure:
CAS RN: 576-97-6
CAS Name: disodium 1-phenyl-3-(4-sulfamoylanilino)propane-1,3-disulfonate
OPENEYE Name: disodium 1-phenyl-3-(4-sulfamoylanilino)propane-1,3-disulfonate
IUPAC Name: disodium 1-phenyl-3-(4-sulfamoylanilino)propane-1,3-disulfonate
SYSTEMATIC NAME: disodium 1-phenyl-3-[(4-sulfamoylphenyl)amino]propane-1,3-disulfonate
MOLECULAR FORMULA: C15H16N2Na2O8S3
MOLECULAR WEIGHT: 494.47068
SMILES: C1=CC=C(C=C1)C(CC(NC2=CC=C(C=C2)S(=O)(=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
Structure:
CAS RN: 576-16-9
CAS Name: 2-(5-fluoro-1H-indol-3-yl)ethanamine
OPENEYE Name: 2-(5-fluoro-1H-indol-3-yl)ethanamine
IUPAC Name: 2-(5-fluoro-1H-indol-3-yl)ethanamine
SYSTEMATIC NAME: 2-(5-fluoranyl-1H-indol-3-yl)ethanamine
MOLECULAR FORMULA: C10H11FN2
MOLECULAR WEIGHT: 178.206143
SMILES: C1=CC2=C(C=C1F)C(=CN2)CCN
Structure:
CAS RN: 63582-81-0
CAS Name: 1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g]benzofuran-10,11-dione
OPENEYE Name: 1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g]benzofuran-10,11-dione
IUPAC Name: 1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
SYSTEMATIC NAME: 1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
MOLECULAR FORMULA: C19H18O3
MOLECULAR WEIGHT: 294.34442
SMILES: CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C
Structure:
CAS RN: 566-91-6
CAS Name: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
OPENEYE Name: (8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
IUPAC Name: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C27H42O
MOLECULAR WEIGHT: 382.62178
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Structure:
CAS RN: 63499-94-5
CAS Name: (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-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: (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-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: (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-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: (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-oxidanylethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
MOLECULAR FORMULA: C21H36O2
MOLECULAR WEIGHT: 320.50934
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)O
Structure:
CAS RN: 566-24-5
CAS Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
OPENEYE Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
IUPAC Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SYSTEMATIC NAME: (4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
MOLECULAR FORMULA: C24H40O4
MOLECULAR WEIGHT: 392.572
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
Structure:
CAS RN: 63471-85-2
CAS Name: (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
OPENEYE Name: (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
IUPAC Name: (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SYSTEMATIC NAME: (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-7,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
MOLECULAR FORMULA: C24H40O4
MOLECULAR WEIGHT: 392.572
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCCC4)C)O)O)C
Structure:
CAS RN: 6345-68-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C31H39N5O5
MOLECULAR WEIGHT: 561.67186
SMILES: CC(C)[C@@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
Structure:
CAS RN: 14244-60-1
CAS Name: dipotassium platinum(2+) tetracyanide
OPENEYE Name: dipotassium platinum(2+) tetracyanide
IUPAC Name: dipotassium platinum(2+) tetracyanide
SYSTEMATIC NAME: dipotassium platinum(2+) tetracyanide
MOLECULAR FORMULA: C4K2N4Pt
MOLECULAR WEIGHT: 377.3442
SMILES: [C-]#N.[C-]#N.[C-]#N.[C-]#N.[K+].[K+].[Pt+2]
Structure:
CAS RN: 551-59-7
CAS Name: [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol
OPENEYE Name: [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol
IUPAC Name: [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol
SYSTEMATIC NAME: [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol
MOLECULAR FORMULA: C8H13NO
MOLECULAR WEIGHT: 139.19492
SMILES: C1C[C@H]2C(=CCN2C1)CO
Structure:
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