CAS RN: 72429-69-7
CAS Name: (2S,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-2-[[(2S,3R,4R,5R,6R)-3-acetamido-2-[[(2R,3S,4R,5R,6S)-4-[[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanyl]oxy]-6-[[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-hydroxy
OPENEYE Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-hy
IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-hydroxyoctade
SYSTEMATIC NAME: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-oxidanyl
MOLECULAR FORMULA: C75H127N5O44
MOLECULAR WEIGHT: 1802.81798
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@
CAS RN: 102185-37-5
CAS Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(benzoylthio)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl] phosphate
OPENEYE Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-benzoylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate
IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SYSTEMATIC NAME: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(phenylcarbonylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] pho
MOLECULAR FORMULA: C28H36N7O17P3S-4
MOLECULAR WEIGHT: 867.608423
SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O
CAS RN: 6712-05-6
CAS Name: (E)-5-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethylthio]-5-oxo-3-pentenoate
OPENEYE Name: (E)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-5-oxo-pent-3-enoate
IUPAC Name: (E)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5-oxopent-3-enoate
SYSTEMATIC NAME: (E)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonatooxy-oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-5-oxidanylidene-pent-3-eno
MOLECULAR FORMULA: C26H35N7O19P3S-5
MOLECULAR WEIGHT: 874.577883
SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)[O-])O
CAS RN: 15621-60-0
CAS Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2-methyl-1-oxopropyl)thio]ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-3-oxolanyl] phosphate
OPENEYE Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxo-propyl]amino]-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphate
IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SYSTEMATIC NAME: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-2,2-dimethyl-4-[[3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl
MOLECULAR FORMULA: C25H38N7O17P3S-4
MOLECULAR WEIGHT: 833.592203
SMILES: CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O
CAS RN: 3633-59-8
CAS Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] [(3R)-3-hydroxy-4-[[3-(2-mercaptoethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] phosphate
OPENEYE Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
SYSTEMATIC NAME: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
MOLECULAR FORMULA: C21H33N7O13P2S-2
MOLECULAR WEIGHT: 685.538342
SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CAS RN: 62010-37-1
CAS Name: (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanyl]oxy]-1,3-dihydroxypropyl]-2-[[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enoxy]-4,5-d
OPENEYE Name: (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-yl]oxy-1,3-dihydroxy-propyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-hydroxy-octadec-4-eno
IUPAC Name: (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enoxy]-4,5-dihyd
SYSTEMATIC NAME: (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxy-1,3-bis(oxidanyl)propyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-oxidanyl-octadec-4-enoxy
MOLECULAR FORMULA: C53H91N3O29
MOLECULAR WEIGHT: 1234.29234
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)N
CAS RN: 56573-54-7
CAS Name: N-[(2S,3R,4R,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[[(2S,3R,4S,5R,6R)-3
OPENEYE Name: N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-hydroxy-octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[
IUPAC Name: N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-
SYSTEMATIC NAME: N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-oxidanyl-octadec-4-enoxy]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hyd
MOLECULAR FORMULA: C45H80N2O23
MOLECULAR WEIGHT: 1017.1163
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)O)O)NC=O)O
CAS RN: 68652-37-9
CAS Name: (2S,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,5R,6R)-3-acetamido-2-[[(2R,3S,4R,5R,6S)-4-[[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanyl]oxy]-1,3-dihydroxyp
OPENEYE Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-yl]oxy-1,3-dihyd
IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]
SYSTEMATIC NAME: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxy-1,3-bis(oxidany
MOLECULAR FORMULA: C89H148N6O55
MOLECULAR WEIGHT: 2182.13462
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C
CAS RN: 1215166-78-1
CAS Name: 6,6-difluoro-3-azabicyclo[3.1.0]hexane
OPENEYE Name: 6,6-difluoro-3-azabicyclo[3.1.0]hexane
IUPAC Name: 6,6-difluoro-3-azabicyclo[3.1.0]hexane
SYSTEMATIC NAME: 6,6-bis(fluoranyl)-3-azabicyclo[3.1.0]hexane
MOLECULAR FORMULA: C5H7F2N
MOLECULAR WEIGHT: 119.112586
SMILES: C1C2C(C2(F)F)CN1
CAS RN: 1215166-77-0
CAS Name: 2,2-difluoro-6-azaspiro[2.4]heptane
OPENEYE Name: 2,2-difluoro-6-azaspiro[2.4]heptane
IUPAC Name: 2,2-difluoro-6-azaspiro[2.4]heptane
SYSTEMATIC NAME: 2,2-bis(fluoranyl)-6-azaspiro[2.4]heptane
MOLECULAR FORMULA: C6H9F2N
MOLECULAR WEIGHT: 133.139166
SMILES: C1CNCC12CC2(F)F
CAS RN: 1000994-95-5
CAS Name: 1-bromo-4-(1,1-difluoroethyl)benzene
OPENEYE Name: 1-bromo-4-(1,1-difluoroethyl)benzene
IUPAC Name: 1-bromo-4-(1,1-difluoroethyl)benzene
SYSTEMATIC NAME: 1-[1,1-bis(fluoranyl)ethyl]-4-bromanyl-benzene
MOLECULAR FORMULA: C8H7BrF2
MOLECULAR WEIGHT: 221.041986
SMILES: CC(C1=CC=C(C=C1)Br)(F)F
CAS RN: 954236-44-3
CAS Name: 2-oxo-4-oxa-8-azaspiro[4.5]decane-8-carboxylic acid tert-butyl ester
OPENEYE Name: tert-butyl 2-oxo-4-oxa-8-azaspiro[4.5]decane-8-carboxylate
IUPAC Name: tert-butyl 2-oxo-4-oxa-8-azaspiro[4.5]decane-8-carboxylate
SYSTEMATIC NAME: tert-butyl 2-oxidanylidene-4-oxa-8-azaspiro[4.5]decane-8-carboxylate
MOLECULAR FORMULA: C13H21NO4
MOLECULAR WEIGHT: 255.31014
SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)CO2
CAS RN: 35556-06-0
CAS Name: 2-(dimethylamino)-1-[8-[2-(dimethylamino)-1-oxoethyl]-2-dibenzothiophenyl]ethanone hydrochloride
OPENEYE Name: 2-(dimethylamino)-1-[8-[2-(dimethylamino)acetyl]dibenzothiophen-2-yl]ethanone hydrochloride
IUPAC Name: 2-(dimethylamino)-1-[8-[2-(dimethylamino)acetyl]dibenzothiophen-2-yl]ethanone hydrochloride
SYSTEMATIC NAME: 2-(dimethylamino)-1-[8-[2-(dimethylamino)ethanoyl]dibenzothiophen-2-yl]ethanone hydrochloride
MOLECULAR FORMULA: C20H23ClN2O2S
MOLECULAR WEIGHT: 390.92682
SMILES: CN(C)CC(=O)C1=CC2=C(C=C1)SC3=C2C=C(C=C3)C(=O)CN(C)C.Cl
CAS RN: 58-71-9
CAS Name: (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; sodium
OPENEYE Name: (6R,7R)-3-(acetoxymethyl)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; sodium
IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; sodium
SYSTEMATIC NAME: (6R,7R)-3-(acetyloxymethyl)-8-oxidanylidene-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; sodium
MOLECULAR FORMULA: C16H16N2NaO6S2
MOLECULAR WEIGHT: 419.42781
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O.[Na]
CAS RN: 252723-21-0
CAS Name: 2-(3-piperidinyl)-2-propanol
OPENEYE Name: 2-(3-piperidyl)propan-2-ol
IUPAC Name: 2-piperidin-3-ylpropan-2-ol
SYSTEMATIC NAME: 2-piperidin-3-ylpropan-2-ol
MOLECULAR FORMULA: C8H17NO
MOLECULAR WEIGHT: 143.22668
SMILES: CC(C)(C1CCCNC1)O
CAS RN: 920481-01-2
CAS Name: 5-fluoro-2-formylbenzoic acid
OPENEYE Name: 5-fluoro-2-formyl-benzoic acid
IUPAC Name: 5-fluoro-2-formylbenzoic acid
SYSTEMATIC NAME: 5-fluoranyl-2-methanoyl-benzoic acid
MOLECULAR FORMULA: C8H5FO3
MOLECULAR WEIGHT: 168.121903
SMILES: C1=CC(=C(C=C1F)C(=O)O)C=O
CAS RN: 370-46-7
CAS Name: 4-(trifluoromethylthio)benzene-1,2-diamine
OPENEYE Name: 4-(trifluoromethylsulfanyl)benzene-1,2-diamine
IUPAC Name: 4-(trifluoromethylsulfanyl)benzene-1,2-diamine
SYSTEMATIC NAME: 4-(trifluoromethylsulfanyl)benzene-1,2-diamine
MOLECULAR FORMULA: C7H7F3N2S
MOLECULAR WEIGHT: 208.20409
SMILES: C1=CC(=C(C=C1SC(F)(F)F)N)N
CAS RN: 1048921-49-8
CAS Name: 2,6-difluoro-3-(trifluoromethyl)benzoic acid
OPENEYE Name: 2,6-difluoro-3-(trifluoromethyl)benzoic acid
IUPAC Name: 2,6-difluoro-3-(trifluoromethyl)benzoic acid
SYSTEMATIC NAME: 2,6-bis(fluoranyl)-3-(trifluoromethyl)benzoic acid
MOLECULAR FORMULA: C8H3F5O2
MOLECULAR WEIGHT: 226.100236
SMILES: C1=CC(=C(C(=C1C(F)(F)F)F)C(=O)O)F
CAS RN: 61379-68-8
CAS Name: 1-cyclobutylpiperazine dihydrochloride
OPENEYE Name: 1-cyclobutylpiperazine dihydrochloride
IUPAC Name: 1-cyclobutylpiperazine dihydrochloride
SYSTEMATIC NAME: 1-cyclobutylpiperazine dihydrochloride
MOLECULAR FORMULA: C8H18Cl2N2
MOLECULAR WEIGHT: 213.14792
SMILES: C1CC(C1)N2CCNCC2.Cl.Cl
CAS RN: 1197239-37-4
CAS Name: N-(3-aminocyclopentyl)carbamic acid tert-butyl ester hydrochloride
OPENEYE Name: tert-butyl N-(3-aminocyclopentyl)carbamate hydrochloride
IUPAC Name: tert-butyl N-(3-aminocyclopentyl)carbamate hydrochloride
SYSTEMATIC NAME: tert-butyl N-(3-azanylcyclopentyl)carbamate hydrochloride
MOLECULAR FORMULA: C10H21ClN2O2
MOLECULAR WEIGHT: 236.73894
SMILES: CC(C)(C)OC(=O)NC1CCC(C1)N.Cl
CAS RN: 544474-55-7
CAS Name: 3-[4-fluoro-3-(trifluoromethyl)phenyl]benzaldehyde
OPENEYE Name: 3-[4-fluoro-3-(trifluoromethyl)phenyl]benzaldehyde
IUPAC Name: 3-[4-fluoro-3-(trifluoromethyl)phenyl]benzaldehyde
SYSTEMATIC NAME: 3-[4-fluoranyl-3-(trifluoromethyl)phenyl]benzaldehyde
MOLECULAR FORMULA: C14H8F4O
MOLECULAR WEIGHT: 268.206333
SMILES: C1=CC(=CC(=C1)C=O)C2=CC(=C(C=C2)F)C(F)(F)F
CAS RN: 83823-61-4
CAS Name: 4-(2-methoxyphenyl)-3-oxobutanoic acid ethyl ester
OPENEYE Name: ethyl 4-(2-methoxyphenyl)-3-oxo-butanoate
IUPAC Name: ethyl 4-(2-methoxyphenyl)-3-oxobutanoate
SYSTEMATIC NAME: ethyl 4-(2-methoxyphenyl)-3-oxidanylidene-butanoate
MOLECULAR FORMULA: C13H16O4
MOLECULAR WEIGHT: 236.26374
SMILES: CCOC(=O)CC(=O)CC1=CC=CC=C1OC
CAS RN: 28022-43-7
CAS Name: 4-chloro-N-(phenylmethyl)aniline hydrochloride
OPENEYE Name: N-benzyl-4-chloro-aniline hydrochloride
IUPAC Name: N-benzyl-4-chloroaniline hydrochloride
SYSTEMATIC NAME: 4-chloranyl-N-(phenylmethyl)aniline hydrochloride
MOLECULAR FORMULA: C13H13Cl2N
MOLECULAR WEIGHT: 254.15502
SMILES: C1=CC=C(C=C1)CNC2=CC=C(C=C2)Cl.Cl
CAS RN: 89598-65-2
CAS Name: 2,4-dimethyl-5-oxazolecarbohydrazide
OPENEYE Name: 2,4-dimethyloxazole-5-carbohydrazide
IUPAC Name: 2,4-dimethyl-1,3-oxazole-5-carbohydrazide
SYSTEMATIC NAME: 2,4-dimethyl-1,3-oxazole-5-carbohydrazide
MOLECULAR FORMULA: C6H9N3O2
MOLECULAR WEIGHT: 155.15456
SMILES: CC1=C(OC(=N1)C)C(=O)NN
CAS RN: 786634-51-3
CAS Name: 2-(2-methyl-4-thiazolyl)guanidine
OPENEYE Name: 2-(2-methylthiazol-4-yl)guanidine
IUPAC Name: 2-(2-methyl-1,3-thiazol-4-yl)guanidine
SYSTEMATIC NAME: 2-(2-methyl-1,3-thiazol-4-yl)guanidine
MOLECULAR FORMULA: C5H8N4S
MOLECULAR WEIGHT: 156.20882
SMILES: CC1=NC(=CS1)N=C(N)N
CAS RN: 915140-96-4
CAS Name: 6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
OPENEYE Name: 6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
IUPAC Name: 6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
SYSTEMATIC NAME: 6-chloranyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
MOLECULAR FORMULA: C8H5ClN2O2
MOLECULAR WEIGHT: 196.5905
SMILES: C1=CC(=NC2=C1C(=CN2)C(=O)O)Cl
CAS RN: 443309-56-6
CAS Name: 2-(4-nitro-1H-imidazol-5-yl)guanidine
OPENEYE Name: 2-(4-nitro-1H-imidazol-5-yl)guanidine
IUPAC Name: 2-(4-nitro-1H-imidazol-5-yl)guanidine
SYSTEMATIC NAME: 2-(4-nitro-1H-imidazol-5-yl)guanidine
MOLECULAR FORMULA: C4H6N6O2
MOLECULAR WEIGHT: 170.12944
SMILES: C1=NC(=C(N1)N=C(N)N)[N+](=O)[O-]
CAS RN: 884197-54-0
CAS Name: 2-(3,4-dimethyl-5-isoxazolyl)guanidine
OPENEYE Name: 2-(3,4-dimethylisoxazol-5-yl)guanidine
IUPAC Name: 2-(3,4-dimethyl-1,2-oxazol-5-yl)guanidine
SYSTEMATIC NAME: 2-(3,4-dimethyl-1,2-oxazol-5-yl)guanidine
MOLECULAR FORMULA: C6H10N4O
MOLECULAR WEIGHT: 154.1698
SMILES: CC1=C(ON=C1C)N=C(N)N
CAS RN: 116986-14-2
CAS Name: 3-(bromomethyl)-4-pyridinecarbonitrile
OPENEYE Name: 3-(bromomethyl)pyridine-4-carbonitrile
IUPAC Name: 3-(bromomethyl)pyridine-4-carbonitrile
SYSTEMATIC NAME: 3-(bromomethyl)pyridine-4-carbonitrile
MOLECULAR FORMULA: C7H5BrN2
MOLECULAR WEIGHT: 197.032
SMILES: C1=CN=CC(=C1C#N)CBr
CAS RN: 27224-27-7
CAS Name: 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid
OPENEYE Name: 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid
IUPAC Name: 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid
SYSTEMATIC NAME: 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanoic acid
MOLECULAR FORMULA: C9H8N2O2
MOLECULAR WEIGHT: 176.17202
SMILES: C1=CC2=C(C(=CN2)CC(=O)O)N=C1
CAS RN: 147102-97-4
CAS Name: (4-chloro-1-naphthalenyl)boronic acid
OPENEYE Name: (4-chloro-1-naphthyl)boronic acid
IUPAC Name: (4-chloronaphthalen-1-yl)boronic acid
SYSTEMATIC NAME: (4-chloranylnaphthalen-1-yl)boronic acid
MOLECULAR FORMULA: C10H8BClO2
MOLECULAR WEIGHT: 206.43332
SMILES: B(C1=CC=C(C2=CC=CC=C12)Cl)(O)O
CAS RN: 631909-12-1
CAS Name: [5-(hydroxymethyl)-2-methylphenyl]boronic acid
OPENEYE Name: [5-(hydroxymethyl)-2-methyl-phenyl]boronic acid
IUPAC Name: [5-(hydroxymethyl)-2-methylphenyl]boronic acid
SYSTEMATIC NAME: [5-(hydroxymethyl)-2-methyl-phenyl]boronic acid
MOLECULAR FORMULA: C8H11BO3
MOLECULAR WEIGHT: 165.98214
SMILES: B(C1=C(C=CC(=C1)CO)C)(O)O
CAS RN: 808755-67-1
CAS Name: 2-bromo-1,3-benzothiazol-6-ol
OPENEYE Name: 2-bromo-1,3-benzothiazol-6-ol
IUPAC Name: 2-bromo-1,3-benzothiazol-6-ol
SYSTEMATIC NAME: 2-bromanyl-1,3-benzothiazol-6-ol
MOLECULAR FORMULA: C7H4BrNOS
MOLECULAR WEIGHT: 230.08176
SMILES: C1=CC2=C(C=C1O)SC(=N2)Br
CAS RN: 23586-96-1
CAS Name: (5-fluoro-3-pyridinyl)methanamine
OPENEYE Name: (5-fluoro-3-pyridyl)methanamine
IUPAC Name: (5-fluoropyridin-3-yl)methanamine
SYSTEMATIC NAME: (5-fluoranylpyridin-3-yl)methanamine
MOLECULAR FORMULA: C6H7FN2
MOLECULAR WEIGHT: 126.131583
SMILES: C1=C(C=NC=C1F)CN
CAS RN: 144085-12-1
CAS Name: 1-[(E)-but-1-enyl]-5-oxo-2-pyrrolidinecarboxaldehyde
OPENEYE Name: 1-[(E)-but-1-enyl]-5-oxo-pyrrolidine-2-carbaldehyde
IUPAC Name: 1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carbaldehyde
SYSTEMATIC NAME: 1-[(E)-but-1-enyl]-5-oxidanylidene-pyrrolidine-2-carbaldehyde
MOLECULAR FORMULA: C9H13NO2
MOLECULAR WEIGHT: 167.20502
SMILES: CC/C=C/N1C(CCC1=O)C=O
CAS RN: 184046-85-3
CAS Name: (2R,3R,4S,5R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol
OPENEYE Name: (2R,3R,4S,5R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol
IUPAC Name: (2R,3R,4S,5R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol
SYSTEMATIC NAME: (2R,3R,4S,5R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol
MOLECULAR FORMULA: C7H13NO4
MOLECULAR WEIGHT: 175.18242
SMILES: C1C[C@]2([C@H]([C@@H]([C@@H](C1N2)O)O)O)O
CAS RN: 178231-95-3
CAS Name: (2S,3R,4R,5R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol
OPENEYE Name: (2S,3R,4R,5R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol
IUPAC Name: (2S,3R,4R,5R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol
SYSTEMATIC NAME: (2S,3R,4R,5R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol
MOLECULAR FORMULA: C7H13NO4
MOLECULAR WEIGHT: 175.18242
SMILES: C1C[C@]2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O
CAS RN: 1022091-49-1
CAS Name: 6-bromo-5,7-difluoroquinoline
OPENEYE Name: 6-bromo-5,7-difluoro-quinoline
IUPAC Name: 6-bromo-5,7-difluoroquinoline
SYSTEMATIC NAME: 6-bromanyl-5,7-bis(fluoranyl)quinoline
MOLECULAR FORMULA: C9H4BrF2N
MOLECULAR WEIGHT: 244.035566
SMILES: C1=CC2=C(C(=C(C=C2N=C1)F)Br)F
CAS RN: 926922-28-3
CAS Name: 2-chloro-3-iodo-4-methylpyridine
OPENEYE Name: 2-chloro-3-iodo-4-methyl-pyridine
IUPAC Name: 2-chloro-3-iodo-4-methylpyridine
SYSTEMATIC NAME: 2-chloranyl-3-iodanyl-4-methyl-pyridine
MOLECULAR FORMULA: C6H5ClIN
MOLECULAR WEIGHT: 253.46807
SMILES: CC1=C(C(=NC=C1)Cl)I
CAS RN: 1204219-80-6
CAS Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
OPENEYE Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SYSTEMATIC NAME: (2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[[4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
MOLECULAR FORMULA: C21H25ClO6
MOLECULAR WEIGHT: 413.903409
SMILES: [2H]C([2H])([2H])C([2H])([2H])OC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl
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