CAS RN: 38864-57-2
CAS Name: 3,4-dibromo-1-[2-(4-chlorophenyl)ethyl]-1$l^{5}-phospholane 1-oxide
OPENEYE Name: 3,4-dibromo-1-[2-(4-chlorophenyl)ethyl]-1$l^{5}-phospholane 1-oxide
IUPAC Name: 3,4-dibromo-1-[2-(4-chlorophenyl)ethyl]-1$l^{5}-phospholane 1-oxide
SYSTEMATIC NAME: 3,4-bis(bromanyl)-1-[2-(4-chlorophenyl)ethyl]-1$l^{5}-phospholane 1-oxide
MOLECULAR FORMULA: C12H14Br2ClOP
MOLECULAR WEIGHT: 400.473721
SMILES: C1C(C(CP1(=O)CCC2=CC=C(C=C2)Cl)Br)Br
Structure:
CAS RN: 55123-42-7
CAS Name: acetic acid [2-acetyloxy-2-[3,5-diacetyloxy-4-(ethylthio)-2-oxolanyl]ethyl] ester
OPENEYE Name: [2-acetoxy-2-(3,5-diacetoxy-4-ethylsulfanyl-tetrahydrofuran-2-yl)ethyl] acetate
IUPAC Name: [2-acetyloxy-2-(3,5-diacetyloxy-4-ethylsulfanyloxolan-2-yl)ethyl] acetate
SYSTEMATIC NAME: [2-acetyloxy-2-(3,5-diacetyloxy-4-ethylsulfanyl-oxolan-2-yl)ethyl] ethanoate
MOLECULAR FORMULA: C16H24O9S
MOLECULAR WEIGHT: 392.42136
SMILES: CCSC1C(C(OC1OC(=O)C)C(COC(=O)C)OC(=O)C)OC(=O)C
Structure:
CAS RN: 88088-23-7
CAS Name: 2-methylsulfonyl-5-phenyl-1,3,4-thiadiazole
OPENEYE Name: 2-methylsulfonyl-5-phenyl-1,3,4-thiadiazole
IUPAC Name: 2-methylsulfonyl-5-phenyl-1,3,4-thiadiazole
SYSTEMATIC NAME: 2-methylsulfonyl-5-phenyl-1,3,4-thiadiazole
MOLECULAR FORMULA: C9H8N2O2S2
MOLECULAR WEIGHT: 240.30202
SMILES: CS(=O)(=O)C1=NN=C(S1)C2=CC=CC=C2
Structure:
CAS RN: 56760-63-5
CAS Name: 2-[4-(methylamino)phenyl]acetic acid
OPENEYE Name: 2-[4-(methylamino)phenyl]acetic acid
IUPAC Name: 2-[4-(methylamino)phenyl]acetic acid
SYSTEMATIC NAME: 2-[4-(methylamino)phenyl]ethanoic acid
MOLECULAR FORMULA: C9H11NO2
MOLECULAR WEIGHT: 165.18914
SMILES: CNC1=CC=C(C=C1)CC(=O)O
Structure:
CAS RN: 82144-26-1
CAS Name: 2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]-3-methoxyphenyl]-oxomethyl]amino]pentanedioic acid
OPENEYE Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]-3-methoxy-benzoyl]amino]pentanedioic acid
IUPAC Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-3-methoxybenzoyl]amino]pentanedioic acid
SYSTEMATIC NAME: 2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]-3-methoxy-phenyl]carbonylamino]pentanedioic acid
MOLECULAR FORMULA: C21H24N8O6
MOLECULAR WEIGHT: 484.46526
SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)OC
Structure:
CAS RN: 14954-09-7
CAS Name: 3,6-diphenyl-2,7-dihydro-1,4,5-thiadiazepine 1,1-dioxide
OPENEYE Name: 3,6-diphenyl-2,7-dihydro-1,4,5-thiadiazepine 1,1-dioxide
IUPAC Name: 3,6-diphenyl-2,7-dihydro-1,4,5-thiadiazepine 1,1-dioxide
SYSTEMATIC NAME: 3,6-diphenyl-2,7-dihydro-1,4,5-thiadiazepine 1,1-dioxide
MOLECULAR FORMULA: C16H14N2O2S
MOLECULAR WEIGHT: 298.35956
SMILES: C1C(=NN=C(CS1(=O)=O)C2=CC=CC=C2)C3=CC=CC=C3
Structure:
CAS RN: 86012-74-0
CAS Name: 3-methyl-4-oxo-3-thianecarboxylic acid methyl ester
OPENEYE Name: methyl 3-methyl-4-oxo-tetrahydrothiopyran-3-carboxylate
IUPAC Name: methyl 3-methyl-4-oxothiane-3-carboxylate
SYSTEMATIC NAME: methyl 3-methyl-4-oxidanylidene-thiane-3-carboxylate
MOLECULAR FORMULA: C8H12O3S
MOLECULAR WEIGHT: 188.24408
SMILES: CC1(CSCCC1=O)C(=O)OC
Structure:
CAS RN: 6140-96-1
CAS Name: imino-methyl-oxo-phenyl-$l^{6}-sulfane
OPENEYE Name: imino-methyl-oxo-phenyl-$l^{6}-sulfane
IUPAC Name: imino-methyl-oxo-phenyl-$l^{6}-sulfane
SYSTEMATIC NAME: azanylidene-methyl-oxidanylidene-phenyl-$l^{6}-sulfane
MOLECULAR FORMULA: C7H9NOS
MOLECULAR WEIGHT: 155.21746
SMILES: CS(=N)(=O)C1=CC=CC=C1
Structure:
CAS RN: 4381-25-3
CAS Name: imino-methyl-oxo-phenyl-$l^{6}-sulfane
OPENEYE Name: imino-methyl-oxo-phenyl-$l^{6}-sulfane
IUPAC Name: imino-methyl-oxo-phenyl-$l^{6}-sulfane
SYSTEMATIC NAME: azanylidene-methyl-oxidanylidene-phenyl-$l^{6}-sulfane
MOLECULAR FORMULA: C7H9NOS
MOLECULAR WEIGHT: 155.21746
SMILES: CS(=N)(=O)C1=CC=CC=C1
Structure:
CAS RN: 52298-44-9
CAS Name: 1,2-dibromo-1-(1,2-dibromoethylsulfonyl)ethane
OPENEYE Name: 1,2-dibromo-1-(1,2-dibromoethylsulfonyl)ethane
IUPAC Name: 1,2-dibromo-1-(1,2-dibromoethylsulfonyl)ethane
SYSTEMATIC NAME: 1-[1,2-bis(bromanyl)ethylsulfonyl]-1,2-bis(bromanyl)ethane
MOLECULAR FORMULA: C4H6Br4O2S
MOLECULAR WEIGHT: 437.77024
SMILES: C(C(S(=O)(=O)C(CBr)Br)Br)Br
Structure:
CAS RN: 83192-87-4
CAS Name: 2-(2,2-diethoxyethylsulfonyl)acetamide
OPENEYE Name: 2-(2,2-diethoxyethylsulfonyl)acetamide
IUPAC Name: 2-(2,2-diethoxyethylsulfonyl)acetamide
SYSTEMATIC NAME: 2-(2,2-diethoxyethylsulfonyl)ethanamide
MOLECULAR FORMULA: C8H17NO5S
MOLECULAR WEIGHT: 239.28928
SMILES: CCOC(CS(=O)(=O)CC(=O)N)OCC
Structure:
CAS RN: 4785-62-0
CAS Name: 2-(1,1-dioxo-3-thiolanyl)propanedioic acid diethyl ester
OPENEYE Name: diethyl 2-(1,1-dioxothiolan-3-yl)propanedioate
IUPAC Name: diethyl 2-(1,1-dioxothiolan-3-yl)propanedioate
SYSTEMATIC NAME: diethyl 2-[1,1-bis(oxidanylidene)thiolan-3-yl]propanedioate
MOLECULAR FORMULA: C11H18O6S
MOLECULAR WEIGHT: 278.32202
SMILES: CCOC(=O)C(C1CCS(=O)(=O)C1)C(=O)OCC
Structure:
CAS RN: 15620-98-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H30O4
MOLECULAR WEIGHT: 334.4498
SMILES: CC(C)C1=CC23CCC4C(C2CC1OO3)(CCCC4(C)C(=O)O)C
Structure:
CAS RN: 40912-85-4
CAS Name: 1-(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone
OPENEYE Name: 1-(5-chloro-2,3-dihydrobenzothiophen-3-yl)-2-(4-methylphenoxy)ethanone
IUPAC Name: 1-(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone
SYSTEMATIC NAME: 1-(5-chloranyl-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone
MOLECULAR FORMULA: C17H15ClO2S
MOLECULAR WEIGHT: 318.8178
SMILES: CC1=CC=C(C=C1)OCC(=O)C2CSC3=C2C=C(C=C3)Cl
Structure:
CAS RN: 33037-89-7
CAS Name: 2-[4-[2-(1H-indol-2-yl)-1,3-dioxolan-2-yl]-1-piperidinyl]acetic acid ethyl ester
OPENEYE Name: ethyl 2-[4-[2-(1H-indol-2-yl)-1,3-dioxolan-2-yl]-1-piperidyl]acetate
IUPAC Name: ethyl 2-[4-[2-(1H-indol-2-yl)-1,3-dioxolan-2-yl]piperidin-1-yl]acetate
SYSTEMATIC NAME: ethyl 2-[4-[2-(1H-indol-2-yl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethanoate
MOLECULAR FORMULA: C20H26N2O4
MOLECULAR WEIGHT: 358.43144
SMILES: CCOC(=O)CN1CCC(CC1)C2(OCCO2)C3=CC4=CC=CC=C4N3
Structure:
CAS RN: 25464-95-3
CAS Name: (1-methyl-2-indolyl)-pyridin-4-ylmethanone
OPENEYE Name: (1-methylindol-2-yl)-(4-pyridyl)methanone
IUPAC Name: (1-methylindol-2-yl)-pyridin-4-ylmethanone
SYSTEMATIC NAME: (1-methylindol-2-yl)-pyridin-4-yl-methanone
MOLECULAR FORMULA: C15H12N2O
MOLECULAR WEIGHT: 236.26858
SMILES: CN1C2=CC=CC=C2C=C1C(=O)C3=CC=NC=C3
Structure:
CAS RN: 4481-62-3
CAS Name: 5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
OPENEYE Name: 1-isopropenyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
IUPAC Name: 5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
SYSTEMATIC NAME: 5a,5b,8,8,11a-pentamethyl-9-oxidanylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
MOLECULAR FORMULA: C30H46O3
MOLECULAR WEIGHT: 454.68444
SMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O
Structure:
CAS RN: 63681-04-9
CAS Name: 4-phenylbenzoic acid [(3aS,4R,5S,6aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] ester
OPENEYE Name: [(3aS,4R,5S,6aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
IUPAC Name: [(3aS,4R,5S,6aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
SYSTEMATIC NAME: [(3aS,4R,5S,6aR)-4-(hydroxymethyl)-2-oxidanylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
MOLECULAR FORMULA: C21H20O5
MOLECULAR WEIGHT: 352.3805
SMILES: C1[C@@H]2[C@@H](CC(=O)O2)[C@@H]([C@H]1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)CO
Structure:
CAS RN: 41489-81-0
CAS Name: 5-(4-methylpentyl)-1H-pyrimidine-2,4-dione
OPENEYE Name: 5-isohexyl-1H-pyrimidine-2,4-dione
IUPAC Name: 5-(4-methylpentyl)-1H-pyrimidine-2,4-dione
SYSTEMATIC NAME: 5-(4-methylpentyl)-1H-pyrimidine-2,4-dione
MOLECULAR FORMULA: C10H16N2O2
MOLECULAR WEIGHT: 196.24624
SMILES: CC(C)CCCC1=CNC(=O)NC1=O
Structure:
CAS RN: 4148-67-8
CAS Name: 1-[2,4-bis(phenylmethoxy)-5-pyrimidinyl]-4-methyl-1-pentanol
OPENEYE Name: 1-(2,4-dibenzyloxypyrimidin-5-yl)-4-methyl-pentan-1-ol
IUPAC Name: 1-[2,4-bis(phenylmethoxy)pyrimidin-5-yl]-4-methylpentan-1-ol
SYSTEMATIC NAME: 1-[2,4-bis(phenylmethoxy)pyrimidin-5-yl]-4-methyl-pentan-1-ol
MOLECULAR FORMULA: C24H28N2O3
MOLECULAR WEIGHT: 392.49072
SMILES: CC(C)CCC(C1=CN=C(N=C1OCC2=CC=CC=C2)OCC3=CC=CC=C3)O
Structure:
CAS RN: 36082-50-5
CAS Name: 5-bromo-2,4-dichloropyrimidine
OPENEYE Name: 5-bromo-2,4-dichloro-pyrimidine
IUPAC Name: 5-bromo-2,4-dichloropyrimidine
SYSTEMATIC NAME: 5-bromanyl-2,4-bis(chloranyl)pyrimidine
MOLECULAR FORMULA: C4HBrCl2N2
MOLECULAR WEIGHT: 227.87414
SMILES: C1=C(C(=NC(=N1)Cl)Cl)Br
Structure:
CAS RN: 82278-68-0
CAS Name: 1-[5-(fluoromethyl)-3,4-dihydroxy-2-oxolanyl]pyrimidine-2,4-dione
OPENEYE Name: 1-[5-(fluoromethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]pyrimidine-2,4-dione
IUPAC Name: 1-[5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SYSTEMATIC NAME: 1-[5-(fluoranylmethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione
MOLECULAR FORMULA: C9H11FN2O5
MOLECULAR WEIGHT: 246.192443
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O
Structure:
CAS RN: 38817-29-7
CAS Name: 1-[5-(fluoromethyl)-3,4-dihydroxy-2-oxolanyl]pyrimidine-2,4-dione
OPENEYE Name: 1-[5-(fluoromethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]pyrimidine-2,4-dione
IUPAC Name: 1-[5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SYSTEMATIC NAME: 1-[5-(fluoranylmethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione
MOLECULAR FORMULA: C9H11FN2O5
MOLECULAR WEIGHT: 246.192443
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O
Structure:
CAS RN: 1460-73-7
CAS Name: 2-(6,10-dimethyl-3-spiro[4.5]dec-9-enyl)-2-propanol
OPENEYE Name: 2-(6,10-dimethylspiro[4.5]dec-9-en-3-yl)propan-2-ol
IUPAC Name: 2-(6,10-dimethylspiro[4.5]dec-9-en-3-yl)propan-2-ol
SYSTEMATIC NAME: 2-(6,10-dimethylspiro[4.5]dec-9-en-3-yl)propan-2-ol
MOLECULAR FORMULA: C15H26O
MOLECULAR WEIGHT: 222.36634
SMILES: CC1CCC=C(C12CCC(C2)C(C)(C)O)C
Structure:
CAS RN: 37324-38-2
CAS Name: [1]benzothiolo[2,3-b]pyridine 9,9-dioxide
OPENEYE Name: benzothiopheno[2,3-b]pyridine 9,9-dioxide
IUPAC Name: [1]benzothiolo[2,3-b]pyridine 9,9-dioxide
SYSTEMATIC NAME: [1]benzothiolo[2,3-b]pyridine 9,9-dioxide
MOLECULAR FORMULA: C11H7NO2S
MOLECULAR WEIGHT: 217.24378
SMILES: C1=CC=C2C(=C1)C3=C(S2(=O)=O)N=CC=C3
Structure:
CAS RN: 21445-21-6
CAS Name: 1-(4-morpholinyl)-2-(5-thieno[2,3-b]pyridinyl)ethanethione
OPENEYE Name: 1-morpholino-2-thieno[2,3-b]pyridin-5-yl-ethanethione
IUPAC Name: 1-morpholin-4-yl-2-thieno[2,3-b]pyridin-5-ylethanethione
SYSTEMATIC NAME: 1-morpholin-4-yl-2-thieno[2,3-b]pyridin-5-yl-ethanethione
MOLECULAR FORMULA: C13H14N2OS2
MOLECULAR WEIGHT: 278.39306
SMILES: C1COCCN1C(=S)CC2=CN=C3C(=C2)C=CS3
Structure:
CAS RN: 18448-16-3
CAS Name: 1-(2-thieno[2,3-b]pyridinyl)ethanone
OPENEYE Name: 1-thieno[2,3-b]pyridin-2-ylethanone
IUPAC Name: 1-thieno[2,3-b]pyridin-2-ylethanone
SYSTEMATIC NAME: 1-thieno[2,3-b]pyridin-2-ylethanone
MOLECULAR FORMULA: C9H7NOS
MOLECULAR WEIGHT: 177.22298
SMILES: CC(=O)C1=CC2=C(S1)N=CC=C2
Structure:
CAS RN: 1439-06-1
CAS Name: 2,3-dipropyloxirane
OPENEYE Name: 2,3-dipropyloxirane
IUPAC Name: 2,3-dipropyloxirane
SYSTEMATIC NAME: 2,3-dipropyloxirane
MOLECULAR FORMULA: C8H16O
MOLECULAR WEIGHT: 128.21204
SMILES: CCCC1C(O1)CCC
Structure:
CAS RN: 150747-59-4
CAS Name: 3,4-dichlorobicyclo[2.2.1]heptane
OPENEYE Name: 1,2-dichloronorbornane
IUPAC Name: 3,4-dichlorobicyclo[2.2.1]heptane
SYSTEMATIC NAME: 3,4-bis(chloranyl)bicyclo[2.2.1]heptane
MOLECULAR FORMULA: C7H10Cl2
MOLECULAR WEIGHT: 165.0603
SMILES: C1CC2(CC1CC2Cl)Cl
Structure:
CAS RN: 42388-81-8
CAS Name: N2-(5,6-dichloro-1H-benzimidazol-2-yl)-N4-[2-[di(propan-2-yl)amino]ethyl]-6-methylpyrimidine-2,4-diamine
OPENEYE Name: N2-(5,6-dichloro-1H-benzimidazol-2-yl)-N4-[2-(diisopropylamino)ethyl]-6-methyl-pyrimidine-2,4-diamine
IUPAC Name: 2-N-(5,6-dichloro-1H-benzimidazol-2-yl)-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methylpyrimidine-2,4-diamine
SYSTEMATIC NAME: N2-[5,6-bis(chloranyl)-1H-benzimidazol-2-yl]-N4-[2-[di(propan-2-yl)amino]ethyl]-6-methyl-pyrimidine-2,4-diamine
MOLECULAR FORMULA: C20H27Cl2N7
MOLECULAR WEIGHT: 436.38128
SMILES: CC1=CC(=NC(=N1)NC2=NC3=CC(=C(C=C3N2)Cl)Cl)NCCN(C(C)C)C(C)C
Structure:
CAS RN: 2967-70-6
CAS Name: N2-(5,6-dichloro-1H-benzimidazol-2-yl)-N4-[2-[di(propan-2-yl)amino]ethyl]-6-methylpyrimidine-2,4-diamine
OPENEYE Name: N2-(5,6-dichloro-1H-benzimidazol-2-yl)-N4-[2-(diisopropylamino)ethyl]-6-methyl-pyrimidine-2,4-diamine
IUPAC Name: 2-N-(5,6-dichloro-1H-benzimidazol-2-yl)-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methylpyrimidine-2,4-diamine
SYSTEMATIC NAME: N2-[5,6-bis(chloranyl)-1H-benzimidazol-2-yl]-N4-[2-[di(propan-2-yl)amino]ethyl]-6-methyl-pyrimidine-2,4-diamine
MOLECULAR FORMULA: C20H27Cl2N7
MOLECULAR WEIGHT: 436.38128
SMILES: CC1=CC(=NC(=N1)NC2=NC3=CC(=C(C=C3N2)Cl)Cl)NCCN(C(C)C)C(C)C
Structure:
CAS RN: 13130-79-5
CAS Name: 1-bromo-3-isoquinolinamine
OPENEYE Name: 1-bromoisoquinolin-3-amine
IUPAC Name: 1-bromoisoquinolin-3-amine
SYSTEMATIC NAME: 1-bromanylisoquinolin-3-amine
MOLECULAR FORMULA: C9H7BrN2
MOLECULAR WEIGHT: 223.06928
SMILES: C1=CC=C2C(=C1)C=C(N=C2Br)N
Structure:
CAS RN: 64047-19-4
CAS Name: acetic acid [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl)oxy]-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ester
OPENEYE Name: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
IUPAC Name: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SYSTEMATIC NAME: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-14-oxidanyl-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ethanoate
MOLECULAR FORMULA: C32H48O10
MOLECULAR WEIGHT: 592.71752
SMILES: CC1C(C(C(C(O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O
Structure:
CAS RN: 639-01-0
CAS Name: acetic acid [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl)oxy]-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ester
OPENEYE Name: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
IUPAC Name: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SYSTEMATIC NAME: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-14-oxidanyl-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ethanoate
MOLECULAR FORMULA: C32H48O10
MOLECULAR WEIGHT: 592.71752
SMILES: CC1C(C(C(C(O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O
Structure:
CAS RN: 6251-64-5
CAS Name: 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
OPENEYE Name: 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
IUPAC Name: 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SYSTEMATIC NAME: 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-3-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,5,11,14-tetrakis(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
MOLECULAR FORMULA: C29H44O12
MOLECULAR WEIGHT: 584.65246
SMILES: CC1C(C(C(C(O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
Structure:
CAS RN: 23974-15-4
CAS Name: N-(pyridin-4-ylmethyl)acetamide
OPENEYE Name: N-(4-pyridylmethyl)acetamide
IUPAC Name: N-(pyridin-4-ylmethyl)acetamide
SYSTEMATIC NAME: N-(pyridin-4-ylmethyl)ethanamide
MOLECULAR FORMULA: C8H10N2O
MOLECULAR WEIGHT: 150.1778
SMILES: CC(=O)NCC1=CC=NC=C1
Structure:
CAS RN: 24244-60-8
CAS Name: 2-(benzenesulfonyl)pyridine
OPENEYE Name: 2-(benzenesulfonyl)pyridine
IUPAC Name: 2-(benzenesulfonyl)pyridine
SYSTEMATIC NAME: 2-(phenylsulfonyl)pyridine
MOLECULAR FORMULA: C11H9NO2S
MOLECULAR WEIGHT: 219.25966
SMILES: C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=N2
Structure:
CAS RN: 39889-78-6
CAS Name: (1-oxido-2-pyridin-1-iumyl)-phenylmethanol
OPENEYE Name: (1-oxidopyridin-1-ium-2-yl)-phenyl-methanol
IUPAC Name: (1-oxidopyridin-1-ium-2-yl)-phenylmethanol
SYSTEMATIC NAME: (1-oxidanidylpyridin-1-ium-2-yl)-phenyl-methanol
MOLECULAR FORMULA: C12H11NO2
MOLECULAR WEIGHT: 201.22124
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=[N+]2[O-])O
Structure:
CAS RN: 361464-34-8
CAS Name: [2-[2-(hydroxymethyl)-6-nitrophenyl]-3-nitrophenyl]methanol
OPENEYE Name: [2-[2-(hydroxymethyl)-6-nitro-phenyl]-3-nitro-phenyl]methanol
IUPAC Name: [2-[2-(hydroxymethyl)-6-nitrophenyl]-3-nitrophenyl]methanol
SYSTEMATIC NAME: [2-[2-(hydroxymethyl)-6-nitro-phenyl]-3-nitro-phenyl]methanol
MOLECULAR FORMULA: C14H12N2O6
MOLECULAR WEIGHT: 304.25488
SMILES: C1=CC(=C(C(=C1)[N+](=O)[O-])C2=C(C=CC=C2[N+](=O)[O-])CO)CO
Structure:
CAS RN: 67992-12-5
CAS Name: 1-methyl-2-(2-nitrophenyl)benzene
OPENEYE Name: 1-methyl-2-(2-nitrophenyl)benzene
IUPAC Name: 1-methyl-2-(2-nitrophenyl)benzene
SYSTEMATIC NAME: 1-methyl-2-(2-nitrophenyl)benzene
MOLECULAR FORMULA: C13H11NO2
MOLECULAR WEIGHT: 213.23194
SMILES: CC1=CC=CC=C1C2=CC=CC=C2[N+](=O)[O-]
Structure:
CAS RN: 58828-90-3
CAS Name: N,N-dimethylmethanamine; formic acid
OPENEYE Name: N,N-dimethylmethanamine; formic acid
IUPAC Name: N,N-dimethylmethanamine; formic acid
SYSTEMATIC NAME: N,N-dimethylmethanamine; methanoic acid
MOLECULAR FORMULA: C4H11NO2
MOLECULAR WEIGHT: 105.13564
SMILES: CN(C)C.C(=O)O
Structure:
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