CAS RN: 62133-95-3
CAS Name: N-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-oxanyl]acetamide
OPENEYE Name: N-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]tetrahydropyran-4-yl]acetamide
IUPAC Name: N-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
SYSTEMATIC NAME: N-[6-[[3-(1-hydroxyethyl)-10-methoxy-3,5,12-tris(oxidanyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-oxidanyl-oxan-4-yl]ethanamide
MOLECULAR FORMULA: C29H33NO11
MOLECULAR WEIGHT: 571.57242
SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(C)O)O)NC(=O)C)O
Structure:
CAS RN: 6318-02-1
CAS Name: 1-(3,4-dihydro-2H-1-benzopyran-2-ylmethyl)piperidine
OPENEYE Name: 1-(chroman-2-ylmethyl)piperidine
IUPAC Name: 1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidine
SYSTEMATIC NAME: 1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidine
MOLECULAR FORMULA: C15H21NO
MOLECULAR WEIGHT: 231.33334
SMILES: C1CCN(CC1)CC2CCC3=CC=CC=C3O2
Structure:
CAS RN: 6317-08-4
CAS Name: (1R,2S)-N2,N2-di(butan-2-yl)-N1,N1-dicyclohexylcyclohexane-1,2-dicarboxamide
OPENEYE Name: (1R,2S)-N1,N1-dicyclohexyl-N2,N2-disec-butyl-cyclohexane-1,2-dicarboxamide
IUPAC Name: (1R,2S)-2-N,2-N-di(butan-2-yl)-1-N,1-N-dicyclohexylcyclohexane-1,2-dicarboxamide
SYSTEMATIC NAME: (1R,2S)-N2,N2-di(butan-2-yl)-N1,N1-dicyclohexyl-cyclohexane-1,2-dicarboxamide
MOLECULAR FORMULA: C28H50N2O2
MOLECULAR WEIGHT: 446.7088
SMILES: CCC(C)N(C(C)CC)C(=O)[C@H]1CCCC[C@H]1C(=O)N(C2CCCCC2)C3CCCCC3
Structure:
CAS RN: 6315-11-3
CAS Name: 4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2-oxanyl]-3-methyl-3-[[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2-oxanyl]oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
OPENEYE Name: 4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]tetrahydropyran-2-yl]-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]tetrahydropyran-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
IUPAC Name: 4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SYSTEMATIC NAME: 3-methyl-3-[6-methyl-5-[(6-methyl-5-oxidanylidene-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-9-[6-methyl-5-[(6-methyl-5-oxidanylidene-2H-pyran-2-yl)oxy]-4-oxidanyl-oxan-2-yl]-4a,8,12b-tris(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
MOLECULAR FORMULA: C43H48O16
MOLECULAR WEIGHT: 820.83162
SMILES: CC1C(CCC(O1)OC2(CC(=O)C3(C4=C(C=CC3(C2)O)C(=O)C5=C(C4=O)C=CC(=C5O)C6CC(C(C(O6)C)OC7C=CC(=O)C(O7)C)O)O)C)OC8C=CC(=O)C(O8)C
Structure:
CAS RN: 6309-11-1
CAS Name: 2-[[(2R)-2-acetamido-3-methyl-1-oxobutyl]-nitrosoamino]acetic acid
OPENEYE Name: 2-[[(2R)-2-acetamido-3-methyl-butanoyl]-nitroso-amino]acetic acid
IUPAC Name: 2-[[(2R)-2-acetamido-3-methylbutanoyl]-nitrosoamino]acetic acid
SYSTEMATIC NAME: 2-[[(2R)-2-acetamido-3-methyl-butanoyl]-nitroso-amino]ethanoic acid
MOLECULAR FORMULA: C9H15N3O5
MOLECULAR WEIGHT: 245.2325
SMILES: CC(C)[C@H](C(=O)N(CC(=O)O)N=O)NC(=O)C
Structure:
CAS RN: 6308-12-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H24FNO
MOLECULAR WEIGHT: 277.376963
SMILES: CC1[C@@H]2CC3=C([C@]1(CCN2CCCF)C)C=C(C=C3)O
Structure:
CAS RN: 6308-11-8
CAS Name: N'-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-4-oxanyl]-N,N-dimethylmethanimidamide
OPENEYE Name: N'-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]-N,N-dimethyl-formamidine
IUPAC Name: N'-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-N,N-dimethylmethanimidamide
SYSTEMATIC NAME: N'-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-ethanoyl-10-methoxy-3,5,12-tris(oxidanyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-oxidanyl-oxan-4-yl]-N,N-dimethyl-methanimidamide
MOLECULAR FORMULA: C30H34N2O10
MOLECULAR WEIGHT: 582.59836
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N=CN(C)C)O
Structure:
CAS RN: 6308-02-7
CAS Name: 2-[bis(4-chlorophenyl)methyl]-N4-[3-[bis(4-chlorophenyl)methyl]-4-(dimethylamino)phenyl]-N1,N1-dimethylbenzene-1,4-diamine
OPENEYE Name: 2-[bis(4-chlorophenyl)methyl]-N4-[3-[bis(4-chlorophenyl)methyl]-4-(dimethylamino)phenyl]-N1,N1-dimethyl-benzene-1,4-diamine
IUPAC Name: 2-[bis(4-chlorophenyl)methyl]-4-N-[3-[bis(4-chlorophenyl)methyl]-4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
SYSTEMATIC NAME: 2-[bis(4-chlorophenyl)methyl]-N4-[3-[bis(4-chlorophenyl)methyl]-4-(dimethylamino)phenyl]-N1,N1-dimethyl-benzene-1,4-diamine
MOLECULAR FORMULA: C42H37Cl4N3
MOLECULAR WEIGHT: 725.57528
SMILES: CN(C)C1=C(C=C(C=C1)NC2=CC(=C(C=C2)N(C)C)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)C(C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)Cl
Structure:
CAS RN: 6307-06-8
CAS Name: 3-cyclopentylpropanoic acid [(1S,5R,8R,9S,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] ester
OPENEYE Name: [(1S,5R,8R,9S,13S,14S,17R)-17-acetoxy-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate
IUPAC Name: [(1S,5R,8R,9S,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate
SYSTEMATIC NAME: [(1S,5R,8R,9S,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate
MOLECULAR FORMULA: C30H42O4
MOLECULAR WEIGHT: 466.65208
SMILES: CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4C3[C@H](C=CC4)OC(=O)CCC5CCCC5)C)C#C
Structure:
CAS RN: 6306-10-1
CAS Name: [(2R)-2-acetyloxy-3-octadecoxypropyl] 10-(trimethylammonio)decyl phosphate
OPENEYE Name: [(2R)-2-acetoxy-3-octadecoxy-propyl] 10-(trimethylammonio)decyl phosphate
IUPAC Name: [(2R)-2-acetyloxy-3-octadecoxypropyl] 10-(trimethylazaniumyl)decyl phosphate
SYSTEMATIC NAME: [(2R)-2-acetyloxy-3-octadecoxy-propyl] 10-(trimethylazaniumyl)decyl phosphate
MOLECULAR FORMULA: C36H74NO7P
MOLECULAR WEIGHT: 663.949021
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCCCCCCCCCC[N+](C)(C)C)OC(=O)C
Structure:
CAS RN: 6306-06-5
CAS Name: [(2R)-2-acetyloxy-3-octadecoxypropyl] 6-(trimethylammonio)hexyl phosphate
OPENEYE Name: [(2R)-2-acetoxy-3-octadecoxy-propyl] 6-(trimethylammonio)hexyl phosphate
IUPAC Name: [(2R)-2-acetyloxy-3-octadecoxypropyl] 6-(trimethylazaniumyl)hexyl phosphate
SYSTEMATIC NAME: [(2R)-2-acetyloxy-3-octadecoxy-propyl] 6-(trimethylazaniumyl)hexyl phosphate
MOLECULAR FORMULA: C32H66NO7P
MOLECULAR WEIGHT: 607.842701
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCCCCCC[N+](C)(C)C)OC(=O)C
Structure:
CAS RN: 6305-08-4
CAS Name: 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-2-oxanyl]methoxy]propanoic acid
OPENEYE Name: 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methoxy]tetrahydropyran-2-yl]methoxy]propanoic acid
IUPAC Name: 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy]oxan-2-yl]methoxy]propanoic acid
SYSTEMATIC NAME: 3-[[(2R,3S,4S,5R,6R)-6-[[4-(hydroxymethyl)-6-methyl-5-oxidanyl-pyridin-3-yl]methoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-3-oxidanylidene-propanoic acid
MOLECULAR FORMULA: C17H23NO11
MOLECULAR WEIGHT: 417.36462
SMILES: CC1=NC=C(C(=C1O)CO)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CC(=O)O)O)O)O
Structure:
CAS RN: 6304-04-7
CAS Name: (1S,3R,4R,4aR,8aS)-4-hydroxy-1-methoxy-3-methyl-1,3,4,4a,8,8a-hexahydro-2-benzopyran-7-one
OPENEYE Name: (1S,3R,4R,4aR,8aS)-4-hydroxy-1-methoxy-3-methyl-1,3,4,4a,8,8a-hexahydroisochromen-7-one
IUPAC Name: (1S,3R,4R,4aR,8aS)-4-hydroxy-1-methoxy-3-methyl-1,3,4,4a,8,8a-hexahydroisochromen-7-one
SYSTEMATIC NAME: (1S,3R,4R,4aR,8aS)-1-methoxy-3-methyl-4-oxidanyl-1,3,4,4a,8,8a-hexahydroisochromen-7-one
MOLECULAR FORMULA: C11H16O4
MOLECULAR WEIGHT: 212.24234
SMILES: C[C@@H]1[C@@H]([C@@H]2C=CC(=O)C[C@@H]2[C@H](O1)OC)O
Structure:
CAS RN: 6303-10-2
CAS Name: 4-[2-[2-(4-amino-4-methylcyclohexyl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol
OPENEYE Name: 4-[2-[[1-(4-amino-4-methyl-cyclohexyl)-1-methyl-ethyl]amino]-1-hydroxy-ethyl]benzene-1,2-diol
IUPAC Name: 4-[2-[2-(4-amino-4-methylcyclohexyl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol
SYSTEMATIC NAME: 4-[2-[2-(4-azanyl-4-methyl-cyclohexyl)propan-2-ylamino]-1-oxidanyl-ethyl]benzene-1,2-diol
MOLECULAR FORMULA: C18H30N2O3
MOLECULAR WEIGHT: 322.4424
SMILES: CC1(CCC(CC1)C(C)(C)NCC(C2=CC(=C(C=C2)O)O)O)N
Structure:
CAS RN: 99026-94-5
CAS Name: 2-[[4-(hydroxyamino)-1,4-dioxo-2-[phenyl(tritio)methyl]-2-tritiobutyl]amino]acetic acid
OPENEYE Name: 2-[[4-(hydroxyamino)-4-oxo-2-[phenyl(tritio)methyl]-2-tritio-butanoyl]amino]acetic acid
IUPAC Name: 2-[[4-(hydroxyamino)-4-oxo-2-[phenyl(tritio)methyl]-2-tritiobutanoyl]amino]acetic acid
SYSTEMATIC NAME: 2-[[4-(oxidanylamino)-4-oxidanylidene-2-[phenyl(tritio)methyl]-2-tritio-butanoyl]amino]ethanoic acid
MOLECULAR FORMULA: C13H16N2O5
MOLECULAR WEIGHT: 284.292759
SMILES: [3H]C(C1=CC=CC=C1)C([3H])(CC(=O)NO)C(=O)NCC(=O)O
Structure:
CAS RN: 6302-12-1
CAS Name: butanedioic acid O4-[1,3-bis(1-oxohexadecoxy)propan-2-yl] ester O1-[1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-yl] ester hydrochloride
OPENEYE Name: O1-[1-[(tert-butylamino)methyl]-2-(2-chloro-5-methyl-phenoxy)ethyl] O4-[2-hexadecanoyloxy-1-(hexadecanoyloxymethyl)ethyl] butanedioate hydrochloride
IUPAC Name: 1-O-[1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-yl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate hydrochloride
SYSTEMATIC NAME: O1-[1-(tert-butylamino)-3-(2-chloranyl-5-methyl-phenoxy)propan-2-yl] O4-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate hydrochloride
MOLECULAR FORMULA: C53H93Cl2NO9
MOLECULAR WEIGHT: 959.21282
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC(=O)OC(CNC(C)(C)C)COC1=C(C=CC(=C1)C)Cl.Cl
Structure:
CAS RN: 6300-03-4
CAS Name: 1,4,5,6,7,8-hexahydroisoxazolo[4,3-c]azepin-3-one
OPENEYE Name: 1,4,5,6,7,8-hexahydroisoxazolo[4,3-c]azepin-3-one
IUPAC Name: 1,4,5,6,7,8-hexahydro-[1,2]oxazolo[4,3-c]azepin-3-one
SYSTEMATIC NAME: 1,4,5,6,7,8-hexahydro-[1,2]oxazolo[4,3-c]azepin-3-one
MOLECULAR FORMULA: C7H10N2O2
MOLECULAR WEIGHT: 154.1665
SMILES: C1CC2=C(CNC1)C(=O)ON2
Structure:
CAS RN: 6296-01-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C48H66N2O11S
MOLECULAR WEIGHT: 879.10944
SMILES: C[C@@H]1[C@H](C2(C(C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)C4[C@@H](C(=C3)COC(=O)C)O)C)O)OC(=O)C)OC(=O)CCCCCCCCCCCNS(=O)(=O)C5=CC=CC6=C5C=CC=C6N(C)C
Structure:
CAS RN: 6289-01-6
CAS Name: 2-[2-hydroxy-6-[1-[7-hydroxy-3-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2-oxanyl]-3-[(5-methoxy-6-methyl-2-oxanyl)oxy]-2-oxolanyl]-5-methyl-2-oxolanyl]-3,8-dimethyl-4,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-4-[(5-methoxy-6-methyl-2-oxanyl)oxy
OPENEYE Name: 2-[2-hydroxy-6-[1-[7-hydroxy-3-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-tetrahydropyran-2-yl]-3-(5-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-3,8-dimethyl-4,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-m
IUPAC Name: 2-[2-hydroxy-6-[1-[7-hydroxy-3-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-(5-methoxy-6-methyloxan-2-yl)oxyoxolan-2-yl]-5-methyloxolan-2-yl]-3,8-dimethyl-4,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-4-(5-methoxy-6-methyloxan-2-yl)oxy-3-
SYSTEMATIC NAME: 2-[6-[1-[3-[5-[5-[6-(hydroxymethyl)-3,5-dimethyl-6-oxidanyl-oxan-2-yl]-3-(5-methoxy-6-methyl-oxan-2-yl)oxy-oxolan-2-yl]-5-methyl-oxolan-2-yl]-3,8-dimethyl-7-oxidanyl-4,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-4-(5-methoxy-6-methyl-oxan-2-yl)oxy-3-met
MOLECULAR FORMULA: C52H88O19
MOLECULAR WEIGHT: 1017.24372
SMILES: CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)OC7CCC(C(O7)C)OC)OC)C)O)C)C)OC8CCC(C(O8)C)OC)(CO)O)C
Structure:
CAS RN: 6293-11-4
CAS Name: 1,3,5-trihydroxy-6-methoxy-2-methylanthracene-9,10-dione
OPENEYE Name: 1,3,5-trihydroxy-6-methoxy-2-methyl-anthracene-9,10-dione
IUPAC Name: 1,3,5-trihydroxy-6-methoxy-2-methylanthracene-9,10-dione
SYSTEMATIC NAME: 6-methoxy-2-methyl-1,3,5-tris(oxidanyl)anthracene-9,10-dione
MOLECULAR FORMULA: C16H12O6
MOLECULAR WEIGHT: 300.26288
SMILES: CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3)OC)O)O
Structure:
CAS RN: 87112-38-7
CAS Name: 3-acetamido-4-(trimethylammonio)butanoate
OPENEYE Name: 3-acetamido-4-(trimethylammonio)butanoate
IUPAC Name: 3-acetamido-4-(trimethylazaniumyl)butanoate
SYSTEMATIC NAME: 3-acetamido-4-(trimethylazaniumyl)butanoate
MOLECULAR FORMULA: C9H18N2O3
MOLECULAR WEIGHT: 202.25082
SMILES: CC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
Structure:
CAS RN: 6291-08-3
CAS Name: propanoic acid [(4S)-1,3,3-trimethyl-4-phenyl-4-piperidinyl] ester
OPENEYE Name: [(4S)-1,3,3-trimethyl-4-phenyl-4-piperidyl] propanoate
IUPAC Name: [(4S)-1,3,3-trimethyl-4-phenylpiperidin-4-yl] propanoate
SYSTEMATIC NAME: [(4S)-1,3,3-trimethyl-4-phenyl-piperidin-4-yl] propanoate
MOLECULAR FORMULA: C17H25NO2
MOLECULAR WEIGHT: 275.3859
SMILES: CCC(=O)O[C@@]1(CCN(CC1(C)C)C)C2=CC=CC=C2
Structure:
CAS RN: 6290-09-1
CAS Name: acetic acid; (2R)-N-[2-[[(2S)-1-(acetylhydrazo)-1-oxo-3-phenylpropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methylsulfinylbutanamide
OPENEYE Name: acetic acid; (2R)-N-[2-[[(1S)-2-(2-acetylhydrazino)-1-benzyl-2-oxo-ethyl]-ethyl-amino]-2-oxo-ethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinyl-butanamide
IUPAC Name: acetic acid; (2R)-N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanamide
SYSTEMATIC NAME: (2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-(2-ethanoylhydrazinyl)-1-oxidanylidene-3-phenyl-propan-2-yl]-ethyl-amino]-2-oxidanylidene-ethyl]-4-methylsulfinyl-butanamide; ethanoic acid
MOLECULAR FORMULA: C31H44N6O9S
MOLECULAR WEIGHT: 676.78086
SMILES: CCN([C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)C)C(=O)CNC(=O)[C@@H](CCS(=O)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N.CC(=O)O
Structure:
CAS RN: 6288-12-6
CAS Name: (5S,5aS,8aR)-5-(1,3-benzodioxol-4-yl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-6-one
OPENEYE Name: (5S,5aS,8aR)-5-(1,3-benzodioxol-4-yl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-6-one
IUPAC Name: (5S,5aS,8aR)-5-(1,3-benzodioxol-4-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
SYSTEMATIC NAME: (5S,5aS,8aR)-5-(1,3-benzodioxol-4-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
MOLECULAR FORMULA: C20H16O6
MOLECULAR WEIGHT: 352.33744
SMILES: C1[C@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C31)OCO4)C5=C6C(=CC=C5)OCO6
Structure:
CAS RN: 98769-81-4
CAS Name: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine
OPENEYE Name: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine
IUPAC Name: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine
SYSTEMATIC NAME: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine
MOLECULAR FORMULA: C19H23NO3
MOLECULAR WEIGHT: 313.39082
SMILES: CCOC1=CC=CC=C1O[C@@H]([C@H]2CNCCO2)C3=CC=CC=C3
Structure:
CAS RN: 6284-04-4
CAS Name: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine; methanesulfonic acid
OPENEYE Name: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine; methanesulfonic acid
IUPAC Name: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine; methanesulfonic acid
SYSTEMATIC NAME: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine; methanesulfonic acid
MOLECULAR FORMULA: C20H27NO6S
MOLECULAR WEIGHT: 409.49648
SMILES: CCOC1=CC=CC=C1O[C@@H]([C@H]2CNCCO2)C3=CC=CC=C3.CS(=O)(=O)O
Structure:
CAS RN: 98769-84-7
CAS Name: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine; methanesulfonic acid
OPENEYE Name: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine; methanesulfonic acid
IUPAC Name: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine; methanesulfonic acid
SYSTEMATIC NAME: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine; methanesulfonic acid
MOLECULAR FORMULA: C20H27NO6S
MOLECULAR WEIGHT: 409.49648
SMILES: CCOC1=CC=CC=C1O[C@@H]([C@H]2CNCCO2)C3=CC=CC=C3.CS(=O)(=O)O
Structure:
CAS RN: 141425-90-3
CAS Name: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine; methanesulfonic acid
OPENEYE Name: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine; methanesulfonic acid
IUPAC Name: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine; methanesulfonic acid
SYSTEMATIC NAME: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine; methanesulfonic acid
MOLECULAR FORMULA: C20H27NO6S
MOLECULAR WEIGHT: 409.49648
SMILES: CCOC1=CC=CC=C1O[C@@H]([C@H]2CNCCO2)C3=CC=CC=C3.CS(=O)(=O)O
Structure:
CAS RN: 98769-82-5
CAS Name: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine; methanesulfonic acid
OPENEYE Name: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine; methanesulfonic acid
IUPAC Name: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine; methanesulfonic acid
SYSTEMATIC NAME: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine; methanesulfonic acid
MOLECULAR FORMULA: C20H27NO6S
MOLECULAR WEIGHT: 409.49648
SMILES: CCOC1=CC=CC=C1O[C@@H]([C@H]2CNCCO2)C3=CC=CC=C3.CS(=O)(=O)O
Structure:
CAS RN: 6283-10-9
CAS Name: (3S,5R,8R,9S,10S,14R,17S)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
OPENEYE Name: (3S,5R,8R,9S,10S,14R,17S)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
IUPAC Name: (3S,5R,8R,9S,10S,14R,17S)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
SYSTEMATIC NAME: (3S,5R,8R,9S,10S,14R,17S)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
MOLECULAR FORMULA: C19H32O2
MOLECULAR WEIGHT: 292.45618
SMILES: C[C@H]1CC[C@]2(C1CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)O
Structure:
CAS RN: 98753-24-3
CAS Name: acetic acid [17-acetyl-6-chloro-2-[[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester
OPENEYE Name: [17-acetyl-6-chloro-2-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
IUPAC Name: [17-acetyl-6-chloro-2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SYSTEMATIC NAME: [6-chloranyl-17-ethanoyl-2-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate
MOLECULAR FORMULA: C28H39ClO8
MOLECULAR WEIGHT: 539.05746
SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4C3(CC(C=C4)OC5C(C(C(O5)CO)O)O)C)Cl)C)OC(=O)C
Structure:
CAS RN: 76437-40-6
CAS Name: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
OPENEYE Name: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
IUPAC Name: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
SYSTEMATIC NAME: 1-(bromomethyl)-2,3,5,6-tetrakis(fluoranyl)-4-(trifluoromethyl)benzene
MOLECULAR FORMULA: C8H2BrF7
MOLECULAR WEIGHT: 310.994302
SMILES: C(C1=C(C(=C(C(=C1F)F)C(F)(F)F)F)F)Br
Structure:
CAS RN: 80480-43-9
CAS Name: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
OPENEYE Name: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
IUPAC Name: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
SYSTEMATIC NAME: 1-(bromomethyl)-2,3,5,6-tetrakis(fluoranyl)-4-(trifluoromethyl)benzene
MOLECULAR FORMULA: C8H2BrF7
MOLECULAR WEIGHT: 310.994302
SMILES: C(C1=C(C(=C(C(=C1F)F)C(F)(F)F)F)F)Br
Structure:
CAS RN: 76298-89-0
CAS Name: 2-bromo-N-[2-[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylcyclohexyl]propan-2-yl]acetamide
OPENEYE Name: N-[1-[4-[[3-(2-allylphenoxy)-2-hydroxy-propyl]amino]-4-methyl-cyclohexyl]-1-methyl-ethyl]-2-bromo-acetamide
IUPAC Name: 2-bromo-N-[2-[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylcyclohexyl]propan-2-yl]acetamide
SYSTEMATIC NAME: 2-bromanyl-N-[2-[4-methyl-4-[[2-oxidanyl-3-(2-prop-2-enylphenoxy)propyl]amino]cyclohexyl]propan-2-yl]ethanamide
MOLECULAR FORMULA: C24H37BrN2O3
MOLECULAR WEIGHT: 481.46618
SMILES: CC1(CCC(CC1)C(C)(C)NC(=O)CBr)NCC(COC2=CC=CC=C2CC=C)O
Structure:
CAS RN: 80307-08-0
CAS Name: (9R,10R)-7-[[(2R,4S,6S)-4-(dimethylamino)-5-[[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2-oxanyl]oxy]-2-oxanyl]oxy]-6-methyl-2-oxanyl]oxy]-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
OPENEYE Name: (9R,10R)-7-[(2R,4S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxo-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dion
IUPAC Name: (9R,10R)-7-[(2R,4S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SYSTEMATIC NAME: (9R,10R)-7-[(2R,4S,6S)-4-(dimethylamino)-6-methyl-5-[(2S,4S,5S,6S)-6-methyl-5-[(2R,6S)-6-methyl-5-oxidanylidene-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentakis(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione
MOLECULAR FORMULA: C40H51NO15
MOLECULAR WEIGHT: 785.83064
SMILES: CC[C@]1(CC(C2=C(C3=C(C(=C2[C@H]1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H](C([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)N(C)C)O
Structure:
CAS RN: 8015-51-8
CAS Name: 1-(2-chloroethyl)-3-[4-[[(2-chloroethylamino)-oxomethyl]-nitrosoamino]-2,3-dihydroxybutyl]-1-nitrosourea
OPENEYE Name: 1-(2-chloroethyl)-3-[4-[2-chloroethylcarbamoyl(nitroso)amino]-2,3-dihydroxy-butyl]-1-nitroso-urea
IUPAC Name: 1-(2-chloroethyl)-3-[4-[2-chloroethylcarbamoyl(nitroso)amino]-2,3-dihydroxybutyl]-1-nitrosourea
SYSTEMATIC NAME: 1-(2-chloroethyl)-3-[4-[2-chloroethylcarbamoyl(nitroso)amino]-2,3-bis(oxidanyl)butyl]-1-nitroso-urea
MOLECULAR FORMULA: C10H18Cl2N6O6
MOLECULAR WEIGHT: 389.19252
SMILES: C(CCl)NC(=O)N(CC(C(CNC(=O)N(CCCl)N=O)O)O)N=O
Structure:
CAS RN: 80206-32-2
CAS Name: (7S,9S)-7-[[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
OPENEYE Name: (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
IUPAC Name: (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SYSTEMATIC NAME: (7S,9S)-7-[(2R,4S,5R,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-[(1S)-1,2-bis(oxidanyl)ethyl]-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione
MOLECULAR FORMULA: C27H31NO11
MOLECULAR WEIGHT: 545.53514
SMILES: C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)([C@H](CO)O)O)N)O
Structure:
CAS RN: 76045-71-1
CAS Name: 3-amino-5-hydroxybenzoic acid
OPENEYE Name: 3-amino-5-hydroxy-benzoic acid
IUPAC Name: 3-amino-5-hydroxybenzoic acid
SYSTEMATIC NAME: 3-azanyl-5-oxidanyl-benzoic acid
MOLECULAR FORMULA: C7H7NO3
MOLECULAR WEIGHT: 153.13538
SMILES: C1=C(C=C(C=C1N)O)C(=O)O
Structure:
CAS RN: 98205-50-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C26H30O9
MOLECULAR WEIGHT: 486.511
SMILES: C[C@@]12[C@H](CC[C@@]1([C@@H]3CCC45C[C@@H]6CC([C@@]4([C@H]3[C@@H](C2=O)O)C=O)OC(O6)(O5)C)O)C7=COC(=O)C=C7
Structure:
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