CAS RN: 121193-19-9
CAS Name: 2-azepanone; 1,3-diisocyanato-2-methylbenzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol
OPENEYE Name: azepan-2-one; 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol
IUPAC Name: azepan-2-one; 1,3-diisocyanato-2-methylbenzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SYSTEMATIC NAME: azepan-2-one; 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol
MOLECULAR FORMULA: C21H31N3O6
MOLECULAR WEIGHT: 421.48734
SMILES: CCC(CO)(CO)CO.CC1=C(C=CC=C1N=C=O)N=C=O.C1CCC(=O)NCC1
CAS RN: 96446-16-1
CAS Name: 3-[4-[(6-chloro-1,3-dimethyl-4-benzimidazol-3-iumyl)azo]-N-ethylanilino]propanenitrile formate
OPENEYE Name: 3-[4-(6-chloro-1,3-dimethyl-benzimidazol-3-ium-4-yl)azo-N-ethyl-anilino]propanenitrile formate
IUPAC Name: 3-[4-[(6-chloro-1,3-dimethylbenzimidazol-3-ium-4-yl)diazenyl]-N-ethylanilino]propanenitrile formate
SYSTEMATIC NAME: 3-[[4-[(6-chloranyl-1,3-dimethyl-benzimidazol-3-ium-4-yl)diazenyl]phenyl]-ethyl-amino]propanenitrile methanoate
MOLECULAR FORMULA: C21H23ClN6O2
MOLECULAR WEIGHT: 426.89932
SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=CC(=CC3=C2[N+](=CN3C)C)Cl.C(=O)[O-]
CAS RN: 117204-17-8
CAS Name: 2,6-dicyclohexyl-4-(2-methylpropyl)-1,1-dioxo-1,2,6-thiadiazinane-3,5-dione
OPENEYE Name: 2,6-dicyclohexyl-4-isobutyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dione
IUPAC Name: 2,6-dicyclohexyl-4-(2-methylpropyl)-1,1-dioxo-1,2,6-thiadiazinane-3,5-dione
SYSTEMATIC NAME: 2,6-dicyclohexyl-4-(2-methylpropyl)-1,1-bis(oxidanylidene)-1,2,6-thiadiazinane-3,5-dione
MOLECULAR FORMULA: C19H32N2O4S
MOLECULAR WEIGHT: 384.53338
SMILES: CC(C)CC1C(=O)N(S(=O)(=O)N(C1=O)C2CCCCC2)C3CCCCC3
CAS RN: 93920-18-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C26H32O2
MOLECULAR WEIGHT: 376.53108
SMILES: CC1=CC(=C(C(=C1)C2CC3C4CCC(C4)C3C2C5=CC(=CC(=C5O)C)C)O)C
CAS RN: 93982-07-1
CAS Name: 2-hexyldecanoic acid 16-methylheptadecyl ester
OPENEYE Name: 16-methylheptadecyl 2-hexyldecanoate
IUPAC Name: 16-methylheptadecyl 2-hexyldecanoate
SYSTEMATIC NAME: 16-methylheptadecyl 2-hexyldecanoate
MOLECULAR FORMULA: C34H68O2
MOLECULAR WEIGHT: 508.90252
SMILES: CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCCCCCCCC(C)C
CAS RN: 94086-96-1
CAS Name: diethyl-methyl-[2-(1-oxoprop-2-enoxy)propyl]ammonium; methyl sulfate
OPENEYE Name: diethyl-methyl-(2-prop-2-enoyloxypropyl)ammonium; methyl sulfate
IUPAC Name: diethyl-methyl-(2-prop-2-enoyloxypropyl)azanium; methyl sulfate
SYSTEMATIC NAME: diethyl-methyl-(2-prop-2-enoyloxypropyl)azanium; methyl sulfate
MOLECULAR FORMULA: C12H25NO6S
MOLECULAR WEIGHT: 311.395
SMILES: CC[N+](C)(CC)CC(C)OC(=O)C=C.COS(=O)(=O)[O-]
CAS RN: 12023-45-9
CAS Name: iron; zirconium
OPENEYE Name: iron; zirconium
IUPAC Name: iron; zirconium
SYSTEMATIC NAME: iron; zirconium
MOLECULAR FORMULA: Fe2Zr
MOLECULAR WEIGHT: 202.914
SMILES: [Fe].[Fe].[Zr]
CAS RN: 13981-76-5
CAS Name: calcium-48
OPENEYE Name: calcium-48
IUPAC Name: calcium-48
SYSTEMATIC NAME: calcium-48
MOLECULAR FORMULA: Ca
MOLECULAR WEIGHT: 47.952534
SMILES: [48Ca]
CAS RN: 71965-24-7
CAS Name: dipotassium; 2-methyloxirane; oxirane; tridecyl phosphate
OPENEYE Name: dipotassium; 2-methyloxirane; oxirane; tridecyl phosphate
IUPAC Name: dipotassium; 2-methyloxirane; oxirane; tridecyl phosphate
SYSTEMATIC NAME: dipotassium; 2-methyloxirane; oxirane; tridecyl phosphate
MOLECULAR FORMULA: C18H37K2O6P
MOLECULAR WEIGHT: 458.653141
SMILES: CCCCCCCCCCCCCOP(=O)([O-])[O-].CC1CO1.C1CO1.[K+].[K+]
CAS RN: 93942-77-9
CAS Name: sodium 1-amino-4-[5-[(6-carboxy-6-ethyl-1-cyclohexa-1,3-dienyl)methyl]-2-methylanilino]-9,10-dioxo-2-anthracenesulfonate
OPENEYE Name: sodium 1-amino-4-[5-[(6-carboxy-6-ethyl-cyclohexa-1,3-dien-1-yl)methyl]-2-methyl-anilino]-9,10-dioxo-anthracene-2-sulfonate
IUPAC Name: sodium 1-amino-4-[5-[(6-carboxy-6-ethylcyclohexa-1,3-dien-1-yl)methyl]-2-methylanilino]-9,10-dioxoanthracene-2-sulfonate
SYSTEMATIC NAME: sodium 1-azanyl-4-[[5-[(6-carboxy-6-ethyl-cyclohexa-1,3-dien-1-yl)methyl]-2-methyl-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate
MOLECULAR FORMULA: C31H27N2NaO7S
MOLECULAR WEIGHT: 594.61005
SMILES: CCC1(CC=CC=C1CC2=CC(=C(C=C2)C)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-])C(=O)O.[Na+]
CAS RN: 85959-11-1
CAS Name: hexasodium 5-[[4-chloro-6-[3-[[1-(2-chloro-5-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-4-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-[3-[[1-(2-chloro-5-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-4-sulfonatoani
OPENEYE Name: hexasodium 5-[[4-chloro-6-[3-[[1-(2-chloro-5-sulfonato-phenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-4-sulfonato-anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-[3-[[1-(2-chloro-5-sulfonato-phenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-4-sulfonato
IUPAC Name: hexasodium 5-[[4-chloro-6-[3-[[1-(2-chloro-5-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-[3-[[1-(2-chloro-5-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-su
SYSTEMATIC NAME: hexasodium 5-[[4-chloranyl-6-[[3-[[1-(2-chloranyl-5-sulfonato-phenyl)-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]diazenyl]-4-sulfonato-phenyl]amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloranyl-6-[[3-[[1-(2-chloranyl-5-sulfonato-phenyl)-3-methyl-5-ox
MOLECULAR FORMULA: C52H32Cl4N18Na6O20S6
MOLECULAR WEIGHT: 1701.0597
SMILES: CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)Cl)NC4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)NC6=NC(=NC(=N6)NC7=CC(=C(C=C7)S(=O)(=O)[O-])N=NC8C(=NN(C8=O)C9=C(C=CC(=C9)S(=O)(=O)[O-])Cl)C)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C1=C(C=CC(=C1)S(=O)(=O)[O-])Cl.[Na
CAS RN: 83968-59-6
CAS Name: trisodium 5-[[4-chloro-6-[3-[hydroxy(oxido)phosphoryl]anilino]-1,3,5-triazin-2-yl]amino]-2-[[8-[ethyl-[(3-sulfonatophenyl)methyl]amino]-10-(4-methoxy-3-sulfonatophenyl)-2-phenazin-10-iumyl]amino]benzenesulfonate
OPENEYE Name: trisodium 5-[[4-chloro-6-[3-[hydroxy(oxido)phosphoryl]anilino]-1,3,5-triazin-2-yl]amino]-2-[[8-[ethyl-[(3-sulfonatophenyl)methyl]amino]-10-(4-methoxy-3-sulfonato-phenyl)phenazin-10-ium-2-yl]amino]benzenesulfonate
IUPAC Name: trisodium 5-[[4-chloro-6-[3-[hydroxy(oxido)phosphoryl]anilino]-1,3,5-triazin-2-yl]amino]-2-[[8-[ethyl-[(3-sulfonatophenyl)methyl]amino]-10-(4-methoxy-3-sulfonatophenyl)phenazin-10-ium-2-yl]amino]benzenesulfonate
SYSTEMATIC NAME: trisodium 5-[[4-chloranyl-6-[[3-[oxidanidyl(oxidanyl)phosphoryl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-2-[[8-[ethyl-[(3-sulfonatophenyl)methyl]amino]-10-(4-methoxy-3-sulfonato-phenyl)phenazin-10-ium-2-yl]amino]benzenesulfonate
MOLECULAR FORMULA: C43H34ClN9Na3O13PS3
MOLECULAR WEIGHT: 1116.373631
SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC3=[N+](C4=C(C=CC(=C4)NC5=C(C=C(C=C5)NC6=NC(=NC(=N6)NC7=CC(=CC=C7)P(=O)(O)[O-])Cl)S(=O)(=O)[O-])N=C3C=C2)C8=CC(=C(C=C8)OC)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
CAS RN: 14804-73-0
CAS Name: (1R)-1-[(3S)-4-(dimethylamino)-3-methyl-2-phenylbutyl]-1-cyclohexa-2,4-dienol hydrochloride
OPENEYE Name: (1R)-1-[(3S)-4-(dimethylamino)-3-methyl-2-phenyl-butyl]cyclohexa-2,4-dien-1-ol hydrochloride
IUPAC Name: (1R)-1-[(3S)-4-(dimethylamino)-3-methyl-2-phenylbutyl]cyclohexa-2,4-dien-1-ol hydrochloride
SYSTEMATIC NAME: (1R)-1-[(3S)-4-(dimethylamino)-3-methyl-2-phenyl-butyl]cyclohexa-2,4-dien-1-ol hydrochloride
MOLECULAR FORMULA: C19H28ClNO
MOLECULAR WEIGHT: 321.88472
SMILES: C[C@H](CN(C)C)C(C[C@@]1(CC=CC=C1)O)C2=CC=CC=C2.Cl
CAS RN: 94021-24-6
CAS Name: tripotassium hydroxy-[[phosphonatomethyl(phosphonomethyl)amino]methyl]phosphinate
OPENEYE Name: tripotassium hydroxy-[[phosphonatomethyl(phosphonomethyl)amino]methyl]phosphinate
IUPAC Name: tripotassium hydroxy-[[phosphonatomethyl(phosphonomethyl)amino]methyl]phosphinate
SYSTEMATIC NAME: tripotassium oxidanyl-[[phosphonatomethyl(phosphonomethyl)amino]methyl]phosphinate
MOLECULAR FORMULA: C3H9K3NO9P3
MOLECULAR WEIGHT: 413.321043
SMILES: C(N(CP(=O)(O)[O-])CP(=O)([O-])[O-])P(=O)(O)O.[K+].[K+].[K+]
CAS RN: 72970-75-3
CAS Name: N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethyl-2-indol-1-iumyl)ethenyl]aniline acetate
OPENEYE Name: N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)vinyl]aniline acetate
IUPAC Name: N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate
SYSTEMATIC NAME: N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline ethanoate
MOLECULAR FORMULA: C30H34N2O3
MOLECULAR WEIGHT: 470.60256
SMILES: CCOC1=CC=C(C=C1)N(C)C2=CC=C(C=C2)/C=C/C3=[N+](C4=CC=CC=C4C3(C)C)C.CC(=O)[O-]
CAS RN: 93804-14-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C16H26O2
MOLECULAR WEIGHT: 250.37644
SMILES: CC1(CCCC2(C13CCC(C3)C2(C)C)OC=O)C
CAS RN: 93882-56-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C32H54O4
MOLECULAR WEIGHT: 502.76876
SMILES: CCCCCCCCCCCCCCC/C=C/CC(CC(=O)OC1CC2CC1C3C2CCC3)C(=O)O
CAS RN: 72244-95-2
CAS Name: acetic acid phosphono ester; 2-methyloxirane; oxirane
OPENEYE Name: 2-methyloxirane; oxirane; phosphono acetate
IUPAC Name: 2-methyloxirane; oxirane; phosphono acetate
SYSTEMATIC NAME: 2-methyloxirane; oxirane; phosphono ethanoate
MOLECULAR FORMULA: C7H15O7P
MOLECULAR WEIGHT: 242.163561
SMILES: CC1CO1.CC(=O)OP(=O)(O)O.C1CO1
CAS RN: 20296-94-0
CAS Name: calcium 4-aminobenzenesulfonate
OPENEYE Name: calcium 4-aminobenzenesulfonate
IUPAC Name: calcium 4-aminobenzenesulfonate
SYSTEMATIC NAME: calcium 4-azanylbenzenesulfonate
MOLECULAR FORMULA: C6H6CaNO3S+
MOLECULAR WEIGHT: 212.25974
SMILES: C1=CC(=CC=C1N)S(=O)(=O)[O-].[Ca+2]
CAS RN: 215604-75-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C45H49N7O11S
MOLECULAR WEIGHT: 895.97586
SMILES: CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](CC6=CN=CN6)NC(=S)NC7=CC=C(C=C7)OC8C(C(C(C(O8)C)O)OC)O
CAS RN: 84041-69-0
CAS Name: (4Z)-4-[(4-chloro-5-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxo-2-naphthalenecarboxylate; manganese(2+)
OPENEYE Name: manganous (4Z)-4-[(4-chloro-5-methyl-2-sulfonato-phenyl)hydrazono]-3-oxo-naphthalene-2-carboxylate
IUPAC Name: (4Z)-4-[(4-chloro-5-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxonaphthalene-2-carboxylate; manganese(2+)
SYSTEMATIC NAME: (4Z)-4-[(4-chloranyl-5-methyl-2-sulfonato-phenyl)hydrazinylidene]-3-oxidanylidene-naphthalene-2-carboxylate; manganese(2+)
MOLECULAR FORMULA: C18H11ClMnN2O6S
MOLECULAR WEIGHT: 473.745789
SMILES: CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N/N=C\2/C3=CC=CC=C3C=C(C2=O)C(=O)[O-].[Mn+2]
CAS RN: 93940-54-6
CAS Name: disodium (5Z)-5-[(4-nitrophenyl)hydrazinylidene]-6-oxo-3-[(7-sulfonato-1-naphthalenyl)azo]-1-cyclohexa-1,3-dienecarboxylate
OPENEYE Name: disodium (5Z)-5-[(4-nitrophenyl)hydrazono]-6-oxo-3-[(7-sulfonato-1-naphthyl)azo]cyclohexa-1,3-diene-1-carboxylate
IUPAC Name: disodium (5Z)-5-[(4-nitrophenyl)hydrazinylidene]-6-oxo-3-[(7-sulfonatonaphthalen-1-yl)diazenyl]cyclohexa-1,3-diene-1-carboxylate
SYSTEMATIC NAME: disodium (5Z)-5-[(4-nitrophenyl)hydrazinylidene]-6-oxidanylidene-3-[(7-sulfonatonaphthalen-1-yl)diazenyl]cyclohexa-1,3-diene-1-carboxylate
MOLECULAR FORMULA: C23H13N5Na2O8S
MOLECULAR WEIGHT: 565.42256
SMILES: C1=CC2=C(C=C(C=C2)S(=O)(=O)[O-])C(=C1)N=NC3=C/C(=N/NC4=CC=C(C=C4)[N+](=O)[O-])/C(=O)C(=C3)C(=O)[O-].[Na+].[Na+]
CAS RN: 93858-52-7
CAS Name: N-[2-(3,4-dimethylphenyl)ethyl]aniline
OPENEYE Name: N-[2-(3,4-dimethylphenyl)ethyl]aniline
IUPAC Name: N-[2-(3,4-dimethylphenyl)ethyl]aniline
SYSTEMATIC NAME: N-[2-(3,4-dimethylphenyl)ethyl]aniline
MOLECULAR FORMULA: C16H19N
MOLECULAR WEIGHT: 225.32876
SMILES: CC1=C(C=C(C=C1)CCNC2=CC=CC=C2)C
CAS RN: 83711-57-3
CAS Name: 3-[methoxycarbonyl-(3-methoxy-3-oxopropyl)amino]propanoic acid methyl ester
OPENEYE Name: methyl 3-[methoxycarbonyl-(3-methoxy-3-oxo-propyl)amino]propanoate
IUPAC Name: methyl 3-[methoxycarbonyl-(3-methoxy-3-oxopropyl)amino]propanoate
SYSTEMATIC NAME: methyl 3-[methoxycarbonyl-(3-methoxy-3-oxidanylidene-propyl)amino]propanoate
MOLECULAR FORMULA: C10H17NO6
MOLECULAR WEIGHT: 247.24508
SMILES: COC(=O)CCN(CCC(=O)OC)C(=O)OC
CAS RN: 94231-06-8
CAS Name: 4-chloro-3-methylphenolate; triphenyl(propyl)phosphonium
OPENEYE Name: 4-chloro-3-methyl-phenolate; triphenyl(propyl)phosphonium
IUPAC Name: 4-chloro-3-methylphenolate; triphenyl(propyl)phosphanium
SYSTEMATIC NAME: 4-chloranyl-3-methyl-phenolate; triphenyl(propyl)phosphanium
MOLECULAR FORMULA: C28H28ClOP
MOLECULAR WEIGHT: 446.948081
SMILES: CCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.CC1=C(C=CC(=C1)[O-])Cl
CAS RN: 94107-78-5
CAS Name: triammonium hydroxy-[[phosphonatomethyl(propyl)amino]methyl]phosphinate
OPENEYE Name: triammonium hydroxy-[[phosphonatomethyl(propyl)amino]methyl]phosphinate
IUPAC Name: triazanium hydroxy-[[phosphonatomethyl(propyl)amino]methyl]phosphinate
SYSTEMATIC NAME: triazanium oxidanyl-[[phosphonatomethyl(propyl)amino]methyl]phosphinate
MOLECULAR FORMULA: C5H24N4O6P2
MOLECULAR WEIGHT: 298.214782
SMILES: CCCN(CP(=O)(O)[O-])CP(=O)([O-])[O-].[NH4+].[NH4+].[NH4+]
CAS RN: 94110-16-4
CAS Name: N-ethylethanamine; sulfuric acid eicosyl ester
OPENEYE Name: N-ethylethanamine; icosyl hydrogen sulfate
IUPAC Name: N-ethylethanamine; icosyl hydrogen sulfate
SYSTEMATIC NAME: N-ethylethanamine; icosyl hydrogen sulfate
MOLECULAR FORMULA: C24H53NO4S
MOLECULAR WEIGHT: 451.74692
SMILES: CCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O.CCNCC
CAS RN: 100683-81-6
CAS Name: 5-amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide dihydrochloride
OPENEYE Name: 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-benzothiophene-2-carboxamide dihydrochloride
IUPAC Name: 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide dihydrochloride
SYSTEMATIC NAME: 5-azanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide dihydrochloride
MOLECULAR FORMULA: C17H25Cl2N3O2S
MOLECULAR WEIGHT: 406.3703
SMILES: CCN1CCCC1CNC(=O)C2=C(C3=C(S2)C=CC(=C3)N)OC.Cl.Cl
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