CAS RN: 4415-60-5
CAS Name: (E)-3-(4-quinolinyl)-2-propenoic acid 2-[4-(4-chlorophenyl)-1-piperazinyl]ethyl ester
OPENEYE Name: 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl (E)-3-(4-quinolyl)prop-2-enoate
IUPAC Name: 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl (E)-3-quinolin-4-ylprop-2-enoate
SYSTEMATIC NAME: 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl (E)-3-quinolin-4-ylprop-2-enoate
MOLECULAR FORMULA: C24H24ClN3O2
MOLECULAR WEIGHT: 421.91926
SMILES: C1CN(CCN1CCOC(=O)/C=C/C2=CC=NC3=CC=CC=C23)C4=CC=C(C=C4)Cl
Structure:
CAS RN: 4415-57-0
CAS Name: (E)-3-pyridin-4-yl-2-propenoic acid 2-[4-(4-chlorophenyl)-1-piperazinyl]ethyl ester
OPENEYE Name: 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl (E)-3-(4-pyridyl)prop-2-enoate
IUPAC Name: 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-4-ylprop-2-enoate
SYSTEMATIC NAME: 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-4-ylprop-2-enoate
MOLECULAR FORMULA: C20H22ClN3O2
MOLECULAR WEIGHT: 371.86058
SMILES: C1CN(CCN1CCOC(=O)/C=C/C2=CC=NC=C2)C3=CC=C(C=C3)Cl
Structure:
CAS RN: 4415-56-9
CAS Name: (E)-3-(3-pyridinyl)-2-propenoic acid 2-[4-(4-chlorophenyl)-1-piperazinyl]ethyl ester
OPENEYE Name: 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl (E)-3-(3-pyridyl)prop-2-enoate
IUPAC Name: 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate
SYSTEMATIC NAME: 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate
MOLECULAR FORMULA: C20H22ClN3O2
MOLECULAR WEIGHT: 371.86058
SMILES: C1CN(CCN1CCOC(=O)/C=C/C2=CN=CC=C2)C3=CC=C(C=C3)Cl
Structure:
CAS RN: 4415-55-8
CAS Name: (E)-3-(3-pyridinyl)-2-propenoic acid 2-[4-(4-methylphenyl)-1-piperazinyl]ethyl ester
OPENEYE Name: 2-[4-(p-tolyl)piperazin-1-yl]ethyl (E)-3-(3-pyridyl)prop-2-enoate
IUPAC Name: 2-[4-(4-methylphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate
SYSTEMATIC NAME: 2-[4-(4-methylphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate
MOLECULAR FORMULA: C21H25N3O2
MOLECULAR WEIGHT: 351.4421
SMILES: CC1=CC=C(C=C1)N2CCN(CC2)CCOC(=O)/C=C/C3=CN=CC=C3
Structure:
CAS RN: 4415-54-7
CAS Name: (E)-3-(3-pyridinyl)-2-propenoic acid 2-[4-(phenylmethyl)-1-piperazinyl]ethyl ester
OPENEYE Name: 2-(4-benzylpiperazin-1-yl)ethyl (E)-3-(3-pyridyl)prop-2-enoate
IUPAC Name: 2-(4-benzylpiperazin-1-yl)ethyl (E)-3-pyridin-3-ylprop-2-enoate
SYSTEMATIC NAME: 2-[4-(phenylmethyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate
MOLECULAR FORMULA: C21H25N3O2
MOLECULAR WEIGHT: 351.4421
SMILES: C1CN(CCN1CCOC(=O)/C=C/C2=CN=CC=C2)CC3=CC=CC=C3
Structure:
CAS RN: 4415-53-6
CAS Name: (E)-3-(3-pyridinyl)-2-propenoic acid 2-(1-piperazinyl)ethyl ester trihydrochloride
OPENEYE Name: 2-piperazin-1-ylethyl (E)-3-(3-pyridyl)prop-2-enoate trihydrochloride
IUPAC Name: 2-piperazin-1-ylethyl (E)-3-pyridin-3-ylprop-2-enoate trihydrochloride
SYSTEMATIC NAME: 2-piperazin-1-ylethyl (E)-3-pyridin-3-ylprop-2-enoate trihydrochloride
MOLECULAR FORMULA: C14H22Cl3N3O2
MOLECULAR WEIGHT: 370.70238
SMILES: C1CN(CCN1)CCOC(=O)/C=C/C2=CN=CC=C2.Cl.Cl.Cl
Structure:
CAS RN: 4415-52-5
CAS Name: (E)-3-(2-pyridinyl)-2-propenoic acid 2-[4-(4-fluorophenyl)-1-piperazinyl]ethyl ester
OPENEYE Name: 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-(2-pyridyl)prop-2-enoate
IUPAC Name: 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate
SYSTEMATIC NAME: 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate
MOLECULAR FORMULA: C20H22FN3O2
MOLECULAR WEIGHT: 355.405983
SMILES: C1CN(CCN1CCOC(=O)/C=C/C2=CC=CC=N2)C3=CC=C(C=C3)F
Structure:
CAS RN: 4317-88-8
CAS Name: (3Z,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-piperidinone
OPENEYE Name: (3Z,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylene)-1-methyl-piperidin-4-one
IUPAC Name: (3Z,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
SYSTEMATIC NAME: (3Z,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methyl-piperidin-4-one
MOLECULAR FORMULA: C22H19NO5
MOLECULAR WEIGHT: 377.38996
SMILES: CN1C/C(=C\C2=CC3=C(C=C2)OCO3)/C(=O)/C(=C\C4=CC5=C(C=C4)OCO5)/C1
Structure:
CAS RN: 4267-47-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C43H58N2O12
MOLECULAR WEIGHT: 794.92682
SMILES: CC1/C=C/C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2CN5CCCCC5)O)O)\C
Structure:
CAS RN: 4119-06-6
CAS Name: (E)-2-butenedioic acid; 6-chloro-3-[4-(4-phenyl-1-piperazinyl)butyl]-1H-quinazoline-2,4-dione
OPENEYE Name: 6-chloro-3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione; fumaric acid
IUPAC Name: (E)-but-2-enedioic acid; 6-chloro-3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 6-chloranyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione
MOLECULAR FORMULA: C26H29ClN4O6
MOLECULAR WEIGHT: 528.98466
SMILES: C1CN(CCN1CCCCN2C(=O)C3=C(C=CC(=C3)Cl)NC2=O)C4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 4071-31-2
CAS Name: (Z)-2-butenedioic acid; (Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)-3-buten-1-amine
OPENEYE Name: (Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine; maleic acid
IUPAC Name: (Z)-but-2-enedioic acid; (Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine
SYSTEMATIC NAME: (Z)-but-2-enedioic acid; (Z)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine
MOLECULAR FORMULA: C29H30FNO4
MOLECULAR WEIGHT: 475.551203
SMILES: CN(CC/C=C(/C1=CC=CC=C1)\C2=CC=C(C=C2)F)CCC3=CC=CC=C3.C(=C\C(=O)O)\C(=O)O
Structure:
CAS RN: 4052-20-4
CAS Name: (E)-2-butenedioic acid; 6-chloro-3-[3-[4-(4-chlorophenyl)-1-piperazinyl]propyl]-1H-quinazoline-2,4-dione
OPENEYE Name: 6-chloro-3-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1H-quinazoline-2,4-dione; fumaric acid
IUPAC Name: (E)-but-2-enedioic acid; 6-chloro-3-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1H-quinazoline-2,4-dione
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 6-chloranyl-3-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1H-quinazoline-2,4-dione
MOLECULAR FORMULA: C25H26Cl2N4O6
MOLECULAR WEIGHT: 549.40314
SMILES: C1CN(CCN1CCCN2C(=O)C3=C(C=CC(=C3)Cl)NC2=O)C4=CC=C(C=C4)Cl.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 4052-18-0
CAS Name: (E)-2-butenedioic acid; 6-chloro-3-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-1H-quinazoline-2,4-dione
OPENEYE Name: 6-chloro-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-quinazoline-2,4-dione; fumaric acid
IUPAC Name: (E)-but-2-enedioic acid; 6-chloro-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-quinazoline-2,4-dione
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 6-chloranyl-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-quinazoline-2,4-dione
MOLECULAR FORMULA: C25H26Cl2N4O6
MOLECULAR WEIGHT: 549.40314
SMILES: C1CN(CCN1CCCN2C(=O)C3=C(C=CC(=C3)Cl)NC2=O)C4=CC(=CC=C4)Cl.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 4052-09-9
CAS Name: (E)-2-butenedioic acid; 6-chloro-3-[2-(4-phenyl-1-piperazinyl)ethyl]-1H-quinazoline-2,4-dione
OPENEYE Name: 6-chloro-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-2,4-dione; fumaric acid
IUPAC Name: (E)-but-2-enedioic acid; 6-chloro-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-2,4-dione
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 6-chloranyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-2,4-dione
MOLECULAR FORMULA: C24H25ClN4O6
MOLECULAR WEIGHT: 500.9315
SMILES: C1CN(CCN1CCN2C(=O)C3=C(C=CC(=C3)Cl)NC2=O)C4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 3922-00-7
CAS Name: 1-[(Z)-4-(1-pyrrolidinyl)but-2-enyl]-2-pyrrolidinone
OPENEYE Name: 1-[(Z)-4-pyrrolidin-1-ylbut-2-enyl]pyrrolidin-2-one
IUPAC Name: 1-[(Z)-4-pyrrolidin-1-ylbut-2-enyl]pyrrolidin-2-one
SYSTEMATIC NAME: 1-[(Z)-4-pyrrolidin-1-ylbut-2-enyl]pyrrolidin-2-one
MOLECULAR FORMULA: C12H20N2O
MOLECULAR WEIGHT: 208.3
SMILES: C1CCN(C1)C/C=C\CN2CCCC2=O
Structure:
CAS RN: 3868-98-2
CAS Name: N-[(E)-3-[2-(diethylamino)ethylamino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
OPENEYE Name: N-[(E)-1-[2-(diethylamino)ethylcarbamoyl]-2-(3-methoxyphenyl)vinyl]benzamide
IUPAC Name: N-[(E)-3-[2-(diethylamino)ethylamino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SYSTEMATIC NAME: N-[(E)-3-[2-(diethylamino)ethylamino]-1-(3-methoxyphenyl)-3-oxidanylidene-prop-1-en-2-yl]benzamide
MOLECULAR FORMULA: C23H29N3O3
MOLECULAR WEIGHT: 395.49466
SMILES: CCN(CC)CCNC(=O)/C(=C\C1=CC(=CC=C1)OC)/NC(=O)C2=CC=CC=C2
Structure:
CAS RN: 3766-00-5
CAS Name: N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[(Z)-5-hydroxy-3-[[(E)-6-methyl-3-oxohept-1-enyl]thio]pent-2-en-2-yl]formamide
OPENEYE Name: N-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-N-[(Z)-4-hydroxy-1-methyl-2-[(E)-6-methyl-3-oxo-hept-1-enyl]sulfanyl-but-1-enyl]formamide
IUPAC Name: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-[(E)-6-methyl-3-oxohept-1-enyl]sulfanylpent-2-en-2-yl]formamide
SYSTEMATIC NAME: N-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-N-[(Z)-3-[(E)-6-methyl-3-oxidanylidene-hept-1-enyl]sulfanyl-5-oxidanyl-pent-2-en-2-yl]methanamide
MOLECULAR FORMULA: C20H30N4O3S
MOLECULAR WEIGHT: 406.5422
SMILES: CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\S/C=C/C(=O)CCC(C)C)/C
Structure:
CAS RN: 3733-88-8
CAS Name: (E)-2-butenedioic acid; propanoic acid [1-(2-phenylethyl)-4-prop-2-ynyl-4-piperidinyl] ester
OPENEYE Name: fumaric acid; [1-(2-phenylethyl)-4-prop-2-ynyl-4-piperidyl] propanoate
IUPAC Name: (E)-but-2-enedioic acid; [1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate
SYSTEMATIC NAME: (E)-but-2-enedioic acid; [1-(2-phenylethyl)-4-prop-2-ynyl-piperidin-4-yl] propanoate
MOLECULAR FORMULA: C23H29NO6
MOLECULAR WEIGHT: 415.47946
SMILES: CCC(=O)OC1(CCN(CC1)CCC2=CC=CC=C2)CC#C.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 3691-71-2
CAS Name: 4-[(E)-2-(4-hydroxyphenyl)but-1-enyl]phenol
OPENEYE Name: 4-[(E)-2-(4-hydroxyphenyl)but-1-enyl]phenol
IUPAC Name: 4-[(E)-2-(4-hydroxyphenyl)but-1-enyl]phenol
SYSTEMATIC NAME: 4-[(E)-2-(4-hydroxyphenyl)but-1-enyl]phenol
MOLECULAR FORMULA: C16H16O2
MOLECULAR WEIGHT: 240.29704
SMILES: CC/C(=C\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O
Structure:
CAS RN: 3671-84-9
CAS Name: N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[(Z)-5-hydroxy-3-[[(E)-4-methyl-3-oxopent-1-enyl]thio]pent-2-en-2-yl]formamide
OPENEYE Name: N-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-N-[(Z)-4-hydroxy-1-methyl-2-[(E)-4-methyl-3-oxo-pent-1-enyl]sulfanyl-but-1-enyl]formamide
IUPAC Name: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-[(E)-4-methyl-3-oxopent-1-enyl]sulfanylpent-2-en-2-yl]formamide
SYSTEMATIC NAME: N-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-N-[(Z)-3-[(E)-4-methyl-3-oxidanylidene-pent-1-enyl]sulfanyl-5-oxidanyl-pent-2-en-2-yl]methanamide
MOLECULAR FORMULA: C18H26N4O3S
MOLECULAR WEIGHT: 378.48904
SMILES: CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\S/C=C/C(=O)C(C)C)/C
Structure:
CAS RN: 3653-53-0
CAS Name: N4-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]-4-quinolinyl]-N1,N1-diethylpentane-1,4-diamine; phosphoric acid
OPENEYE Name: N4-[7-chloro-2-[(E)-2-(2-chlorophenyl)vinyl]-4-quinolyl]-N1,N1-diethyl-pentane-1,4-diamine; phosphoric acid
IUPAC Name: 4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine; phosphoric acid
SYSTEMATIC NAME: N4-[7-chloranyl-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-N1,N1-diethyl-pentane-1,4-diamine; phosphoric acid
MOLECULAR FORMULA: C26H40Cl2N3O12P3
MOLECULAR WEIGHT: 750.435983
SMILES: CCN(CC)CCCC(C)NC1=CC(=NC2=C1C=CC(=C2)Cl)/C=C/C3=CC=CC=C3Cl.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O
Structure:
CAS RN: 3560-78-9
CAS Name: (E)-2-butenedioic acid; 8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane
OPENEYE Name: fumaric acid; 8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane
IUPAC Name: (E)-but-2-enedioic acid; 8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane
MOLECULAR FORMULA: C26H28F3NO5
MOLECULAR WEIGHT: 491.49943
SMILES: CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=C(C=C4)C(F)(F)F.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 28973-62-8
CAS Name: acetic acid [(2S,8S,9R,10R,13R,14S,16S,17R)-16-acetyloxy-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] ester
OPENEYE Name: [(2S,8S,9R,10R,13R,14S,16S,17R)-16-acetoxy-17-[(E,1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
IUPAC Name: [(2S,8S,9R,10R,13R,14S,16S,17R)-16-acetyloxy-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
SYSTEMATIC NAME: [(2S,8S,9R,10R,13R,14S,16S,17R)-16-acetyloxy-4,4,9,13,14-pentamethyl-17-[(E,2R)-6-methyl-2,6-bis(oxidanyl)-3-oxidanylidene-hept-4-en-2-yl]-3,11-bis(oxidanylidene)-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] ethanoate
MOLECULAR FORMULA: C34H48O9
MOLECULAR WEIGHT: 600.73952
SMILES: CC(=O)O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@]2(C(=O)C[C@]4([C@]3(C[C@@H]([C@@H]4[C@](C)(C(=O)/C=C/C(C)(C)O)O)OC(=O)C)C)C)C)C(C1=O)(C)C
Structure:
CAS RN: 3520-11-4
CAS Name: acetic acid [(2S,8S,9R,10R,13R,14S,16S,17R)-16-acetyloxy-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] ester
OPENEYE Name: [(2S,8S,9R,10R,13R,14S,16S,17R)-16-acetoxy-17-[(E,1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
IUPAC Name: [(2S,8S,9R,10R,13R,14S,16S,17R)-16-acetyloxy-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
SYSTEMATIC NAME: [(2S,8S,9R,10R,13R,14S,16S,17R)-16-acetyloxy-4,4,9,13,14-pentamethyl-17-[(E,2R)-6-methyl-2,6-bis(oxidanyl)-3-oxidanylidene-hept-4-en-2-yl]-3,11-bis(oxidanylidene)-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] ethanoate
MOLECULAR FORMULA: C34H48O9
MOLECULAR WEIGHT: 600.73952
SMILES: CC(=O)O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@]2(C(=O)C[C@]4([C@]3(C[C@@H]([C@@H]4[C@](C)(C(=O)/C=C/C(C)(C)O)O)OC(=O)C)C)C)C)C(C1=O)(C)C
Structure:
CAS RN: 157148-06-6
CAS Name: 2-hydroxy-2-[[5-hydroxy-1-methyl-3-oxo-4-[(2E,4E)-1-oxoocta-2,4-dienyl]-2H-pyrrol-2-yl]methyl]-3-methylbutanoic acid
OPENEYE Name: 2-hydroxy-2-[[5-hydroxy-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3-oxo-2H-pyrrol-2-yl]methyl]-3-methyl-butanoic acid
IUPAC Name: 2-hydroxy-2-[[5-hydroxy-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3-oxo-2H-pyrrol-2-yl]methyl]-3-methylbutanoic acid
SYSTEMATIC NAME: 3-methyl-2-[[1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-5-oxidanyl-3-oxidanylidene-2H-pyrrol-2-yl]methyl]-2-oxidanyl-butanoic acid
MOLECULAR FORMULA: C19H27NO6
MOLECULAR WEIGHT: 365.42078
SMILES: CCC/C=C/C=C/C(=O)C1=C(N(C(C1=O)CC(C(C)C)(C(=O)O)O)C)O
Structure:
CAS RN: 151484-84-3
CAS Name: (2Z,6R,7R)-3,7-dimethyl-6-(3-methyl-1-oxobut-2-enyl)-1-cyclooct-2-enone
OPENEYE Name: (2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one
IUPAC Name: (2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one
SYSTEMATIC NAME: (2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one
MOLECULAR FORMULA: C15H22O2
MOLECULAR WEIGHT: 234.33398
SMILES: C[C@@H]1CC(=O)/C=C(\CC[C@H]1C(=O)C=C(C)C)/C
Structure:
CAS RN: 150693-65-5
CAS Name: 6-diazonio-4-[(E)-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,7,8-trioxo-1H-quinolin-5-olate
OPENEYE Name: 6-diazonio-3-methyl-2,7,8-trioxo-4-[(E)-1,3,5-trimethylhex-1-enyl]-1H-quinolin-5-olate
IUPAC Name: 6-diazonio-4-[(E)-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,7,8-trioxo-1H-quinolin-5-olate
SYSTEMATIC NAME: 6-diazonio-4-[(E)-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,7,8-tris(oxidanylidene)-1H-quinolin-5-olate
MOLECULAR FORMULA: C19H21N3O4
MOLECULAR WEIGHT: 355.38774
SMILES: CC1=C(C2=C(C(=O)C(=O)C(=C2[O-])[N+]#N)NC1=O)/C(=C/C(C)CC(C)C)/C
Structure:
CAS RN: 147366-41-4
CAS Name: (2Z,5E)-3-ethyl-2-[(1-ethyl-2-pyridin-1-iumyl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-thiazolidinone chloride
OPENEYE Name: (2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)thiazolidin-4-one chloride
IUPAC Name: (2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride
SYSTEMATIC NAME: (2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride
MOLECULAR FORMULA: C21H22ClN3OS2
MOLECULAR WEIGHT: 432.00188
SMILES: CCN1/C(=C/C2=CC=CC=[N+]2CC)/S/C(=C/3\N(C4=CC=CC=C4S3)C)/C1=O.[Cl-]
Structure:
CAS RN: 145078-62-2
CAS Name: (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoic acid [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[[3,4,5-trihydroxy-6-[[(2E,4E,6E)-1-oxoocta-2,4,6-trienoxy]methyl]-2-oxanyl]oxy]-4'-spiro[1H-isobenzofuran-3,2'-oxane]yl] ester
OPENEYE Name: [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]tetrahydropyran-2-yl]oxy-spiro[1H-isobenzofuran-3,2'-tetrahydropyran]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethyl-hexadeca-2,4,8,10-tetraenoate
IUPAC Name: [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
SYSTEMATIC NAME: [6'-(hydroxymethyl)-5'-[6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3',4,6-tris(oxidanyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-8,14-dimethyl-7-oxidanyl-hexadeca-2,4,8,10-tetraenoate
MOLECULAR FORMULA: C45H60O16
MOLECULAR WEIGHT: 856.9483
SMILES: CCC(C)CC/C=C/C=C(\C)/C(C/C=C/C=C/C(=O)OC1C(C(OC2(C1O)C3=C(C=C(C=C3CO2)O)O)CO)OC4C(C(C(C(O4)COC(=O)/C=C/C=C/C=C/C)O)O)O)O
Structure:
CAS RN: 143706-37-0
CAS Name: (2E,4E)-2-nitro-5-(6-nitro-1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-penta-2,4-dienone
OPENEYE Name: (2E,4E)-2-nitro-5-(6-nitro-1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one
IUPAC Name: (2E,4E)-2-nitro-5-(6-nitro-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
SYSTEMATIC NAME: (2E,4E)-2-nitro-5-(6-nitro-1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2,4-dien-1-one
MOLECULAR FORMULA: C17H17N3O7
MOLECULAR WEIGHT: 375.33278
SMILES: C1CCN(CC1)C(=O)/C(=C\C=C\C2=CC3=C(C=C2[N+](=O)[O-])OCO3)/[N+](=O)[O-]
Structure:
CAS RN: 141363-23-7
CAS Name: (E)-2-methyl-3-(1-methyl-5-nitro-2-imidazolyl)-2-propen-1-ol
OPENEYE Name: (E)-2-methyl-3-(1-methyl-5-nitro-imidazol-2-yl)prop-2-en-1-ol
IUPAC Name: (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-ol
SYSTEMATIC NAME: (E)-2-methyl-3-(1-methyl-5-nitro-imidazol-2-yl)prop-2-en-1-ol
MOLECULAR FORMULA: C8H11N3O3
MOLECULAR WEIGHT: 197.19124
SMILES: C/C(=C\C1=NC=C(N1C)[N+](=O)[O-])/CO
Structure:
CAS RN: 139341-09-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C60H86O18
MOLECULAR WEIGHT: 1095.31404
SMILES: C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)CCCO5)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C/C[C@@H]9[C@@H](O8)C=C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)CC
Structure:
CAS RN: 135667-47-9
CAS Name: 3-oxo-3-[[5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(E)-4-methyl-10-[[methylamino(methylimino)methyl]amino]dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy]propanoic acid
OPENEYE Name: 3-[[17-[(E)-9-[(N,N'-dimethylcarbamimidoyl)amino]-1,3-dimethyl-non-3-enyl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy]-3-oxo-propanoic acid
IUPAC Name: 3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy]-3-oxopropanoic acid
SYSTEMATIC NAME: 3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyl-dec-4-en-2-yl]-10,16,20,22,26,30,34-heptamethyl-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecakis(oxidanyl)-19-oxidanylidene-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy]-3-oxidan
MOLECULAR FORMULA: C63H111N3O20
MOLECULAR WEIGHT: 1230.56354
SMILES: CC1CCC(C(C(CC(C(C(CC=C(C(C(C(=O)OC(C(C=CC=CC(C(C(CC(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)OC(=O)CC(=O)O)O)O)O)C)O)C)C(C)C/C(=C/CCCCCNC(=NC)NC)/C)C)O)C)O)C)O)O)C)O
Structure:
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