CAS RN: 93265-81-7
CAS Name: 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-5-iodo-2-pyrimidinone
OPENEYE Name: 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-pyrimidin-2-one
IUPAC Name: 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
SYSTEMATIC NAME: 1-[(4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-iodanyl-pyrimidin-2-one
MOLECULAR FORMULA: C9H11IN2O4
MOLECULAR WEIGHT: 338.09911
SMILES: C1[C@@H]([C@H](OC1N2C=C(C=NC2=O)I)CO)O
Structure:
CAS RN: 93245-72-8
CAS Name: 2-bromodecanal
OPENEYE Name: 2-bromodecanal
IUPAC Name: 2-bromodecanal
SYSTEMATIC NAME: 2-bromanyldecanal
MOLECULAR FORMULA: C10H19BrO
MOLECULAR WEIGHT: 235.16126
SMILES: CCCCCCCCC(C=O)Br
Structure:
CAS RN: 93240-95-0
CAS Name: (2S)-2-acetamido-3-phenylpropanoic acid [[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] ester
OPENEYE Name: [[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-acetamido-3-phenyl-propanoate
IUPAC Name: [[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-acetamido-3-phenylpropanoate
SYSTEMATIC NAME: [[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S)-2-acetamido-3-phenyl-propanoate
MOLECULAR FORMULA: C21H25N6O9P
MOLECULAR WEIGHT: 536.431761
SMILES: CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=NC4=C3N=CN=C4N)O)O
Structure:
CAS RN: 99296-47-6
CAS Name: 4-azido-3-iodobenzenesulfonic acid [6-[[10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-4-methoxy-2-methyl-3-oxanyl] ester
OPENEYE Name: [6-[[10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-4-methoxy-2-methyl-tetrahydropyran-3-yl] 4-azido-3-iodo-benzenesulfonate
IUPAC Name: [6-[[10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-4-methoxy-2-methyloxan-3-yl] 4-azido-3-iodobenzenesulfonate
SYSTEMATIC NAME: [6-[[10-methanoyl-13-methyl-5,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-4-methoxy-2-methyl-oxan-3-yl] 4-azido-3-iodanyl-benzenesulfonate
MOLECULAR FORMULA: C36H46IN3O11S
MOLECULAR WEIGHT: 855.73341
SMILES: CC1C(C(CC(O1)OC2CCCC3(C2(C4CCC5(C(CCC5(C4CC3)O)C6=CC(=O)OC6)C)C=O)O)OC)OS(=O)(=O)C7=CC(=C(C=C7)N=[N+]=[N-])I
Structure:
CAS RN: 93413-62-8
CAS Name: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
OPENEYE Name: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
IUPAC Name: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
SYSTEMATIC NAME: 4-[2-(dimethylamino)-1-(1-oxidanylcyclohexyl)ethyl]phenol
MOLECULAR FORMULA: C16H25NO2
MOLECULAR WEIGHT: 263.3752
SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
Structure:
CAS RN: 93239-10-2
CAS Name: (13S,14S,17R)-17-(3-hydroxypropyl)-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthrene-3,17-diol
OPENEYE Name: (13S,14S,17R)-17-(3-hydroxypropyl)-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthrene-3,17-diol
IUPAC Name: (13S,14S,17R)-17-(3-hydroxypropyl)-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthrene-3,17-diol
SYSTEMATIC NAME: (13S,14S,17R)-13-methyl-17-(3-oxidanylpropyl)-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthrene-3,17-diol
MOLECULAR FORMULA: C21H26O3
MOLECULAR WEIGHT: 326.42934
SMILES: C[C@]12CCC3=C([C@@H]1CC[C@]2(CCCO)O)C=CC4=C3C=CC(=C4)O
Structure:
CAS RN: 99107-58-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C21H26O4
MOLECULAR WEIGHT: 342.42874
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H]4CC56[C@H]3CC[C@@H]5C(=O)COC6O4
Structure:
CAS RN: 93128-04-2
CAS Name: trifluoromethanesulfonic acid [2-(4-bromophenyl)-2-oxoethyl] ester
OPENEYE Name: [2-(4-bromophenyl)-2-oxo-ethyl] trifluoromethanesulfonate
IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] trifluoromethanesulfonate
SYSTEMATIC NAME: [2-(4-bromophenyl)-2-oxidanylidene-ethyl] tris(fluoranyl)methanesulfonate
MOLECULAR FORMULA: C9H6BrF3O4S
MOLECULAR WEIGHT: 347.10575
SMILES: C1=CC(=CC=C1C(=O)COS(=O)(=O)C(F)(F)F)Br
Structure:
CAS RN: 93111-28-5
CAS Name: 1-[7-(diethylamino)-4-methyl-2-oxo-1-benzopyran-3-yl]pyrrole-2,5-dione
OPENEYE Name: 1-[7-(diethylamino)-4-methyl-2-oxo-chromen-3-yl]pyrrole-2,5-dione
IUPAC Name: 1-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]pyrrole-2,5-dione
SYSTEMATIC NAME: 1-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]pyrrole-2,5-dione
MOLECULAR FORMULA: C18H18N2O4
MOLECULAR WEIGHT: 326.34652
SMILES: CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)N3C(=O)C=CC3=O)C
Structure:
CAS RN: 98998-25-5
CAS Name: [(1R,2S,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-phosphonooxycyclohexyl] dihydrogen phosphate
OPENEYE Name: [(1R,2S,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-cyclohexyl] dihydrogen phosphate
IUPAC Name: [(1R,2S,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-phosphonooxycyclohexyl] dihydrogen phosphate
SYSTEMATIC NAME: [(1R,2S,3S,4R,5S,6R)-2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-cyclohexyl] dihydrogen phosphate
MOLECULAR FORMULA: C6H14O12P2
MOLECULAR WEIGHT: 340.115682
SMILES: [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O
Structure:
CAS RN: 32981-86-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C29H36O10
MOLECULAR WEIGHT: 544.59014
SMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
Structure:
CAS RN: 92999-93-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C29H36O10
MOLECULAR WEIGHT: 544.59014
SMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
Structure:
CAS RN: 63665-41-8
CAS Name: 2,2-dimethylpropanoic acid [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-(2,2-dimethyl-1-oxopropoxy)-10,13-dimethyl-2,16-bis(1-piperidinyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester
OPENEYE Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-(2,2-dimethylpropanoyloxy)-10,13-dimethyl-2,16-bis(1-piperidyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-(2,2-dimethylpropanoyloxy)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
SYSTEMATIC NAME: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-(2,2-dimethylpropanoyloxy)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
MOLECULAR FORMULA: C39H66N2O4
MOLECULAR WEIGHT: 626.95234
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2OC(=O)C(C)(C)C)N4CCCCC4)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)OC(=O)C(C)(C)C)N6CCCCC6)C
Structure:
CAS RN: 63608-11-7
CAS Name: 3-pyridinecarboxylic acid [4-[(4-chlorophenyl)methoxy]phenyl]methyl ester
OPENEYE Name: [4-[(4-chlorophenyl)methoxy]phenyl]methyl pyridine-3-carboxylate
IUPAC Name: [4-[(4-chlorophenyl)methoxy]phenyl]methyl pyridine-3-carboxylate
SYSTEMATIC NAME: [4-[(4-chlorophenyl)methoxy]phenyl]methyl pyridine-3-carboxylate
MOLECULAR FORMULA: C20H16ClNO3
MOLECULAR WEIGHT: 353.79894
SMILES: C1=CC(=CN=C1)C(=O)OCC2=CC=C(C=C2)OCC3=CC=C(C=C3)Cl
Structure:
CAS RN: 63531-81-7
CAS Name: acetic acid [nitroso-(phenylmethyl)amino]methyl ester
OPENEYE Name: [benzyl(nitroso)amino]methyl acetate
IUPAC Name: [benzyl(nitroso)amino]methyl acetate
SYSTEMATIC NAME: [nitroso-(phenylmethyl)amino]methyl ethanoate
MOLECULAR FORMULA: C10H12N2O3
MOLECULAR WEIGHT: 208.21388
SMILES: CC(=O)OCN(CC1=CC=CC=C1)N=O
Structure:
CAS RN: 63473-09-6
CAS Name: [1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-2,4-dioxo-5-pyrimidinyl]astatine
OPENEYE Name: [1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]astatine
IUPAC Name: [1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]astatine
SYSTEMATIC NAME: [1-[(4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]astatine
MOLECULAR FORMULA: C9H11AtN2O5
MOLECULAR WEIGHT: 437.181171
SMILES: C1[C@@H]([C@H](OC1N2C=C(C(=O)NC2=O)[At])CO)O
Structure:
CAS RN: 63452-56-2
CAS Name: 4-(aminomethyl)benzene-1,3-diol
OPENEYE Name: 4-(aminomethyl)benzene-1,3-diol
IUPAC Name: 4-(aminomethyl)benzene-1,3-diol
SYSTEMATIC NAME: 4-(aminomethyl)benzene-1,3-diol
MOLECULAR FORMULA: C7H9NO2
MOLECULAR WEIGHT: 139.15186
SMILES: C1=CC(=C(C=C1O)O)CN
Structure:
CAS RN: 63446-55-9
CAS Name: (2S)-2-amino-5-[(1-oxo-2-phosphonoethyl)amino]pentanoic acid
OPENEYE Name: (2S)-2-amino-5-[(2-phosphonoacetyl)amino]pentanoic acid
IUPAC Name: (2S)-2-amino-5-[(2-phosphonoacetyl)amino]pentanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-5-(2-phosphonoethanoylamino)pentanoic acid
MOLECULAR FORMULA: C7H15N2O6P
MOLECULAR WEIGHT: 254.177561
SMILES: C(C[C@@H](C(=O)O)N)CNC(=O)CP(=O)(O)O
Structure:
CAS RN: 63390-12-5
CAS Name: 4-(4-amino-3-chlorophenyl)-2,6-dichloroaniline
OPENEYE Name: 4-(4-amino-3-chloro-phenyl)-2,6-dichloro-aniline
IUPAC Name: 4-(4-amino-3-chlorophenyl)-2,6-dichloroaniline
SYSTEMATIC NAME: 4-(4-azanyl-3-chloranyl-phenyl)-2,6-bis(chloranyl)aniline
MOLECULAR FORMULA: C12H9Cl3N2
MOLECULAR WEIGHT: 287.57226
SMILES: C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)N)Cl)Cl)N
Structure:
CAS RN: 63390-11-4
CAS Name: 4-(4-aminophenyl)-2,6-dichloroaniline
OPENEYE Name: 4-(4-aminophenyl)-2,6-dichloro-aniline
IUPAC Name: 4-(4-aminophenyl)-2,6-dichloroaniline
SYSTEMATIC NAME: 4-(4-aminophenyl)-2,6-bis(chloranyl)aniline
MOLECULAR FORMULA: C12H10Cl2N2
MOLECULAR WEIGHT: 253.1272
SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)N)Cl)N
Structure:
CAS RN: 63357-80-2
CAS Name: hexadecanoic acid [3-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(1-oxohexadecoxy)propyl] ester
OPENEYE Name: [3-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate
IUPAC Name: [3-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SYSTEMATIC NAME: [3-[[[(2R,3S,4S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate
MOLECULAR FORMULA: C44H81N3O15P2
MOLECULAR WEIGHT: 954.072562
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCCCCCC
Structure:
CAS RN: 63331-28-2
CAS Name: 5-bromo-1-prop-2-ynyl-2-pyrimidinone
OPENEYE Name: 5-bromo-1-prop-2-ynyl-pyrimidin-2-one
IUPAC Name: 5-bromo-1-prop-2-ynylpyrimidin-2-one
SYSTEMATIC NAME: 5-bromanyl-1-prop-2-ynyl-pyrimidin-2-one
MOLECULAR FORMULA: C7H5BrN2O
MOLECULAR WEIGHT: 213.0314
SMILES: C#CCN1C=C(C=NC1=O)Br
Structure:
CAS RN: 63331-26-0
CAS Name: 5-chloro-1-prop-2-ynyl-2-pyrimidinone
OPENEYE Name: 5-chloro-1-prop-2-ynyl-pyrimidin-2-one
IUPAC Name: 5-chloro-1-prop-2-ynylpyrimidin-2-one
SYSTEMATIC NAME: 5-chloranyl-1-prop-2-ynyl-pyrimidin-2-one
MOLECULAR FORMULA: C7H5ClN2O
MOLECULAR WEIGHT: 168.5804
SMILES: C#CCN1C=C(C=NC1=O)Cl
Structure:
CAS RN: 63324-95-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C18H12O8
MOLECULAR WEIGHT: 356.28308
SMILES: C1C2C(OC1O)OC3=C2C(=C4C(=C3)C(=O)C5=CC(=CC(=C5C4=O)O)O)O
Structure:
CAS RN: 64038-59-1
CAS Name: nitrilomethanesulfenate
OPENEYE Name: oxido thiocyanate
IUPAC Name: oxido thiocyanate
SYSTEMATIC NAME: oxidanidyl thiocyanate
MOLECULAR FORMULA: CNOS-
MOLECULAR WEIGHT: 74.0818
SMILES: C(#N)S[O-]
Structure:
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