CAS RN: 6509-22-4
CAS Name: barium(2+); sulfuric acid ethyl ester; dihydrate
OPENEYE Name: barium(2+); ethyl hydrogen sulfate; dihydrate
IUPAC Name: barium(2+); ethyl hydrogen sulfate; dihydrate
SYSTEMATIC NAME: barium(2+); ethyl hydrogen sulfate; dihydrate
MOLECULAR FORMULA: C4H14BaO10S2
MOLECULAR WEIGHT: 423.60496
SMILES: [CH2-]COS(=O)(=O)O.[CH2-]COS(=O)(=O)O.O.O.[Ba+2]
Structure:
CAS RN: 3369-35-5
CAS Name: N-(4-chlorophenyl)methanimidic acid phenyl ester
OPENEYE Name: phenyl N-(4-chlorophenyl)methanimidate
IUPAC Name: phenyl N-(4-chlorophenyl)methanimidate
SYSTEMATIC NAME: phenyl N-(4-chlorophenyl)methanimidate
MOLECULAR FORMULA: C13H10ClNO
MOLECULAR WEIGHT: 231.6776
SMILES: C1=CC=C(C=C1)OC=NC2=CC=C(C=C2)Cl
Structure:
CAS RN: 19402-63-2
CAS Name: diammonium decanedioate
OPENEYE Name: diammonium decanedioate
IUPAC Name: diazanium decanedioate
SYSTEMATIC NAME: diazanium decanedioate
MOLECULAR FORMULA: C10H24N2O4
MOLECULAR WEIGHT: 236.30856
SMILES: C(CCCCC(=O)[O-])CCCC(=O)[O-].[NH4+].[NH4+]
Structure:
CAS RN: 645-20-5
CAS Name: N2-cyclohexyl-1,3,5-triazine-2,4-diamine hydrochloride
OPENEYE Name: N2-cyclohexyl-1,3,5-triazine-2,4-diamine hydrochloride
IUPAC Name: 2-N-cyclohexyl-1,3,5-triazine-2,4-diamine hydrochloride
SYSTEMATIC NAME: N2-cyclohexyl-1,3,5-triazine-2,4-diamine hydrochloride
MOLECULAR FORMULA: C9H16ClN5
MOLECULAR WEIGHT: 229.70984
SMILES: C1CCC(CC1)NC2=NC=NC(=N2)N.Cl
Structure:
CAS RN: 13530-57-9
CAS Name: aluminum rubidium(1+) disulfate
OPENEYE Name: aluminum rubidium(1+) disulfate
IUPAC Name: aluminum rubidium(1+) disulfate
SYSTEMATIC NAME: aluminum rubidium(1+) disulfate
MOLECULAR FORMULA: AlO8RbS2
MOLECULAR WEIGHT: 304.574538
SMILES: [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[Rb+]
Structure:
CAS RN: 13530-59-1
CAS Name: aluminum potassium diselenate
OPENEYE Name: aluminum potassium diselenate
IUPAC Name: aluminum potassium diselenate
SYSTEMATIC NAME: aluminum potassium diselenate
MOLECULAR FORMULA: AlKO8Se2
MOLECULAR WEIGHT: 351.995038
SMILES: [O-][Se](=O)(=O)[O-].[O-][Se](=O)(=O)[O-].[Al+3].[K+]
Structure:
CAS RN: 99972-56-2
CAS Name: N-(2-oxo-1-benzopyran-5-yl)acetamide
OPENEYE Name: N-(2-oxochromen-5-yl)acetamide
IUPAC Name: N-(2-oxochromen-5-yl)acetamide
SYSTEMATIC NAME: N-(2-oxidanylidenechromen-5-yl)ethanamide
MOLECULAR FORMULA: C11H9NO3
MOLECULAR WEIGHT: 203.19406
SMILES: CC(=O)NC1=C2C=CC(=O)OC2=CC=C1
Structure:
CAS RN: 675126-10-0
CAS Name: (1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
OPENEYE Name: (1S,4S)-4-(3,4-dichlorophenyl)tetralin-1-amine hydrochloride
IUPAC Name: (1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
SYSTEMATIC NAME: (1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
MOLECULAR FORMULA: C16H16Cl3N
MOLECULAR WEIGHT: 328.66394
SMILES: C1C[C@@H](C2=CC=CC=C2[C@@H]1C3=CC(=C(C=C3)Cl)Cl)N.Cl
Structure:
CAS RN: 13967-62-9
CAS Name: radium-222
OPENEYE Name: radium-222
IUPAC Name: radium-222
SYSTEMATIC NAME: radium-222
MOLECULAR FORMULA: Ra
MOLECULAR WEIGHT: 222.015362
SMILES: [222Ra]
Structure:
CAS RN: 102601-34-3
CAS Name: sodium 3-(cyclohexylamino)-2-hydroxy-1-propanesulfonate
OPENEYE Name: sodium 3-(cyclohexylamino)-2-hydroxy-propane-1-sulfonate
IUPAC Name: sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate
SYSTEMATIC NAME: sodium 3-(cyclohexylamino)-2-oxidanyl-propane-1-sulfonate
MOLECULAR FORMULA: C9H18NNaO4S
MOLECULAR WEIGHT: 259.29829
SMILES: C1CCC(CC1)NCC(CS(=O)(=O)[O-])O.[Na+]
Structure:
CAS RN: 1032823-75-8
CAS Name: 5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-1-piperidinyl]-3-propan-2-yl-1,2,4-oxadiazole
OPENEYE Name: 3-isopropyl-5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridyl]oxymethyl]-1-piperidyl]-1,2,4-oxadiazole
IUPAC Name: 5-[4-[[6-(4-methylsulfonylphenyl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SYSTEMATIC NAME: 5-[4-[[6-(4-methylsulfonylphenyl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
MOLECULAR FORMULA: C23H28N4O4S
MOLECULAR WEIGHT: 456.55782
SMILES: CC(C)C1=NOC(=N1)N2CCC(CC2)COC3=CN=C(C=C3)C4=CC=C(C=C4)S(=O)(=O)C
Structure:
CAS RN: 55804-74-5
CAS Name: 3-[[4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-6-[[(4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one
OPENEYE Name: 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-6-[[(4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
IUPAC Name: 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[[(4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SYSTEMATIC NAME: 2-(4-hydroxyphenyl)-3-[3-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[(4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one
MOLECULAR FORMULA: C33H40O19
MOLECULAR WEIGHT: 740.6593
SMILES: C[C@H]1[C@@H]([C@H](C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
Structure:
CAS RN: 71160-24-2
CAS Name: (5R,6E,8E,10Z,12S,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid
OPENEYE Name: (5R,6E,8E,10Z,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
IUPAC Name: (5R,6E,8E,10Z,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
SYSTEMATIC NAME: (5R,6E,8E,10Z,12S,14Z)-5,12-bis(oxidanyl)icosa-6,8,10,14-tetraenoic acid
MOLECULAR FORMULA: C20H32O4
MOLECULAR WEIGHT: 336.46568
SMILES: CCCCC/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](CCCC(=O)O)O)O
Structure:
CAS RN: 22144-77-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C30H37NO6
MOLECULAR WEIGHT: 507.61788
SMILES: C[C@H]1C/C=C/[C@H]2C(C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O
Structure:
CAS RN: 1405-10-3
CAS Name: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[[(2S,3R,4S,5R)-4-[[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-2-oxanyl]oxy]-3-hydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol; sulfuric
OPENEYE Name: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahyd
IUPAC Name: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol; sulfuric aci
SYSTEMATIC NAME: (2R,3S,4R,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-4,6-bis(azanyl)-3-oxidanyl-cyclohexyl]oxy-5-azanyl-oxane-3,4-dio
MOLECULAR FORMULA: C23H52N6O25S3
MOLECULAR WEIGHT: 908.87918
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O
Structure:
CAS RN: 1000696-69-4
CAS Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-1-cyclohexenyl]methyl]-1-piperazinyl]-N-[4-[[(2R)-4-(4-morpholinyl)-1-(phenylthio)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
OPENEYE Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(1R)-3-morpholino-1-(phenylsulfanylmethyl)propyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide
IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SYSTEMATIC NAME: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide
MOLECULAR FORMULA: C47H55ClF3N5O6S3
MOLECULAR WEIGHT: 974.61271
SMILES: CC1(CCC(=C(C1)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)N[C@H](CCN5CCOCC5)CSC6=CC=CC=C6)S(=O)(=O)C(F)(F)F)C7=CC=C(C=C7)Cl)C
Structure:
CAS RN: 923564-51-6
CAS Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-1-cyclohexenyl]methyl]-1-piperazinyl]-N-[4-[[(2R)-4-(4-morpholinyl)-1-(phenylthio)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
OPENEYE Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(1R)-3-morpholino-1-(phenylsulfanylmethyl)propyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide
IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SYSTEMATIC NAME: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide
MOLECULAR FORMULA: C47H55ClF3N5O6S3
MOLECULAR WEIGHT: 974.61271
SMILES: CC1(CCC(=C(C1)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)N[C@H](CCN5CCOCC5)CSC6=CC=CC=C6)S(=O)(=O)C(F)(F)F)C7=CC=C(C=C7)Cl)C
Structure:
CAS RN: 159651-91-9
CAS Name: (Z)-2-butenedioic acid; 7-[[(E)-3-iodoprop-2-enyl]-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
OPENEYE Name: 3-[[(E)-3-iodoallyl]-propyl-amino]tetralin-6-ol; maleic acid
IUPAC Name: (Z)-but-2-enedioic acid; 7-[[(E)-3-iodoprop-2-enyl]-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
SYSTEMATIC NAME: (Z)-but-2-enedioic acid; 7-[[(E)-3-iodanylprop-2-enyl]-propyl-amino]-5,6,7,8-tetrahydronaphthalen-2-ol
MOLECULAR FORMULA: C20H26INO5
MOLECULAR WEIGHT: 487.32861
SMILES: CCCN(C/C=C/I)C1CCC2=C(C1)C=C(C=C2)O.C(=C\C(=O)O)\C(=O)O
Structure:
CAS RN: 286475-30-7
CAS Name: manganese(2+); 5,10,15,20-tetrakis(1,3-diethyl-2-imidazol-1-iumyl)porphyrin-22,24-diide; tetrachloride
OPENEYE Name: manganous 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide tetrachloride
IUPAC Name: manganese(2+); 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide; tetrachloride
SYSTEMATIC NAME: manganese(2+); 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide; tetrachloride
MOLECULAR FORMULA: C48H56Cl4MnN12
MOLECULAR WEIGHT: 997.788689
SMILES: CCN1C=C[N+](=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=[N+](C=CN7CC)CC)C8=[N+](C=CN8CC)CC)C=C4)C9=[N+](C=CN9CC)CC)[N-]3)CC.[Cl-].[Cl-].[Cl-].[Cl-].[Mn+2]
Structure:
CAS RN: 299-29-6
CAS Name: iron; (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
OPENEYE Name: iron; (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
IUPAC Name: iron; (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
SYSTEMATIC NAME: iron; (2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid
MOLECULAR FORMULA: C12H24FeO14
MOLECULAR WEIGHT: 448.15556
SMILES: C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.[Fe]
Structure:
CAS RN: 350791-64-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C45H69N5O8S
MOLECULAR WEIGHT: 840.12306
SMILES: CC[C@@H](C)C1C(=O)N2CCCC2C(=O)O[C@@H](C[C@H](C[C@@H]([C@@H](C3=N[C@H](CS3)/C=C(/C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)\C)C)O)C)C(C)(C)C
Structure:
CAS RN: 104987-11-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C44H69NO12
MOLECULAR WEIGHT: 804.01816
SMILES: C[C@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@@H](CC(=O)[C@@H](/C=C(\C1)/C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC
Structure:
CAS RN: 89663-86-5
CAS Name: (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyheneicosa-7,9,11,13-tetraenoic acid
OPENEYE Name: (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyhenicosa-7,9,11,13-tetraenoic acid
IUPAC Name: (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyhenicosa-7,9,11,13-tetraenoic acid
SYSTEMATIC NAME: (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-tris(oxidanyl)henicosa-7,9,11,13-tetraenoic acid
MOLECULAR FORMULA: C21H34O5
MOLECULAR WEIGHT: 366.49166
SMILES: CCCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@@H]([C@H](CCCC(=O)O)O)O)O
Structure:
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