CAS RN: 104216-84-4
CAS Name: 5-methoxy-2-phenyl-1,3-dioxane
OPENEYE Name: 5-methoxy-2-phenyl-1,3-dioxane
IUPAC Name: 5-methoxy-2-phenyl-1,3-dioxane
SYSTEMATIC NAME: 5-methoxy-2-phenyl-1,3-dioxane
MOLECULAR FORMULA: C11H14O3
MOLECULAR WEIGHT: 194.22706
SMILES: COC1COC(OC1)C2=CC=CC=C2
Structure:
CAS RN: 104211-96-3
CAS Name: (2S)-6-[[(4R)-4-[(3R,5R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
OPENEYE Name: (2S)-2-(benzyloxycarbonylamino)-6-[[(4R)-4-[(3R,5R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
IUPAC Name: (2S)-6-[[(4R)-4-[(3R,5R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
SYSTEMATIC NAME: (2S)-6-[[(4R)-4-[(3R,5R,10S,13R,17S)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
MOLECULAR FORMULA: C38H58N2O6
MOLECULAR WEIGHT: 638.87692
SMILES: C[C@H](CCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1)[C@@H]2CCC3[C@@]2(CCC4C3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C
Structure:
CAS RN: 104211-94-1
CAS Name: (4R)-4-[(3R,5R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (2,5-dioxo-1-pyrrolidinyl) ester
OPENEYE Name: (2,5-dioxopyrrolidin-1-yl) (4R)-4-[(3R,5R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (4R)-4-[(3R,5R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SYSTEMATIC NAME: [2,5-bis(oxidanylidene)pyrrolidin-1-yl] (4R)-4-[(3R,5R,10S,13R,17S)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
MOLECULAR FORMULA: C28H43NO5
MOLECULAR WEIGHT: 473.64472
SMILES: C[C@H](CCC(=O)ON1C(=O)CCC1=O)[C@@H]2CCC3[C@@]2(CCC4C3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C
Structure:
CAS RN: 104202-96-2
CAS Name: hexanoic acid [(8R,9S,13S,14S,16R,17R)-16-hydroxy-13-methyl-3-(1-oxohexoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
OPENEYE Name: [(8R,9S,13S,14S,16R,17R)-3-hexanoyloxy-16-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexanoate
IUPAC Name: [(8R,9S,13S,14S,16R,17R)-3-hexanoyloxy-16-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexanoate
SYSTEMATIC NAME: [(8R,9S,13S,14S,16R,17R)-3-hexanoyloxy-13-methyl-16-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexanoate
MOLECULAR FORMULA: C30H44O5
MOLECULAR WEIGHT: 484.66736
SMILES: CCCCCC(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CCCCC)C)O
Structure:
CAS RN: 104202-88-2
CAS Name: propanoic acid [(8R,9S,13S,14S,16R,17R)-16-hydroxy-13-methyl-3-(1-oxopropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
OPENEYE Name: [(8R,9S,13S,14S,16R,17R)-16-hydroxy-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
IUPAC Name: [(8R,9S,13S,14S,16R,17R)-16-hydroxy-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
SYSTEMATIC NAME: [(8R,9S,13S,14S,16R,17R)-13-methyl-16-oxidanyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
MOLECULAR FORMULA: C24H32O5
MOLECULAR WEIGHT: 400.50788
SMILES: CCC(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CC)C)O
Structure:
CAS RN: 104199-89-5
CAS Name: N,N-diethyl-6-methyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
OPENEYE Name: N,N-diethyl-6-methyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
IUPAC Name: N,N-diethyl-6-methyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SYSTEMATIC NAME: N,N-diethyl-6-methyl-7-oxidanylidene-2,3,3a,3b,4,5,5a,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
MOLECULAR FORMULA: C22H36N2O2
MOLECULAR WEIGHT: 360.53344
SMILES: CCN(CC)C(=O)C1CCC2C1CCC3C2CCC4C3CCC(=O)N4C
Structure:
CAS RN: 104196-14-7
CAS Name: (2R,3R,4S,5S,6R)-4-amino-2-[[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,5-diol
OPENEYE Name: (2R,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,5-diol
IUPAC Name: (2R,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
SYSTEMATIC NAME: (2R,3R,4S,5S,6R)-4-azanyl-2-[(2S,3R,4S,5S,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
MOLECULAR FORMULA: C12H24N2O9
MOLECULAR WEIGHT: 340.32696
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)N)O)O
Structure:
CAS RN: 104195-23-5
CAS Name: (2R,3R,4R,5S)-2-(hydroxymethyl)-1,1-dimethylpiperidin-1-ium-3,4,5-triol
OPENEYE Name: (2R,3R,4R,5S)-2-(hydroxymethyl)-1,1-dimethyl-piperidin-1-ium-3,4,5-triol
IUPAC Name: (2R,3R,4R,5S)-2-(hydroxymethyl)-1,1-dimethylpiperidin-1-ium-3,4,5-triol
SYSTEMATIC NAME: (2R,3R,4R,5S)-2-(hydroxymethyl)-1,1-dimethyl-piperidin-1-ium-3,4,5-triol
MOLECULAR FORMULA: C8H18NO4+
MOLECULAR WEIGHT: 192.23282
SMILES: C[N+]1(C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)C
Structure:
CAS RN: 104195-17-7
CAS Name: (4aR,10aR)-6-methoxy-4-methyl-9-(methylthio)-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
OPENEYE Name: (4aR,10aR)-6-methoxy-4-methyl-9-methylsulfanyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
IUPAC Name: (4aR,10aR)-6-methoxy-4-methyl-9-methylsulfanyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
SYSTEMATIC NAME: (4aR,10aR)-6-methoxy-4-methyl-9-methylsulfanyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
MOLECULAR FORMULA: C15H21NO2S
MOLECULAR WEIGHT: 279.39774
SMILES: CN1CCO[C@H]2[C@H]1CC3=C(C=CC(=C3C2)SC)OC
Structure:
CAS RN: 104186-26-7
CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]pentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(4-hydroxy
OPENEYE Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-[[(2S)-2-[[(2S)-5-guanidino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-pentanoyl]amino]pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoic ac
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxypheny
MOLECULAR FORMULA: C44H67N13O10
MOLECULAR WEIGHT: 938.08388
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3
Structure:
CAS RN: 104149-14-6
CAS Name: N-(2-bromoethyl)-3-(2-chloroethyl)-2-oxo-1,3,2$l^{5}-oxazaphosphorinan-2-amine
OPENEYE Name: N-(2-bromoethyl)-3-(2-chloroethyl)-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine
IUPAC Name: N-(2-bromoethyl)-3-(2-chloroethyl)-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine
SYSTEMATIC NAME: N-(2-bromoethyl)-3-(2-chloroethyl)-2-oxidanylidene-1,3,2$l^{5}-oxazaphosphinan-2-amine
MOLECULAR FORMULA: C7H15BrClN2O2P
MOLECULAR WEIGHT: 305.536961
SMILES: C1CN(P(=O)(OC1)NCCBr)CCCl
Structure:
CAS RN: 146452-36-0
CAS Name: N-(2-bromoethyl)-3-(2-chloroethyl)-2-oxo-1,3,2$l^{5}-oxazaphosphorinan-2-amine
OPENEYE Name: N-(2-bromoethyl)-3-(2-chloroethyl)-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine
IUPAC Name: N-(2-bromoethyl)-3-(2-chloroethyl)-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine
SYSTEMATIC NAME: N-(2-bromoethyl)-3-(2-chloroethyl)-2-oxidanylidene-1,3,2$l^{5}-oxazaphosphinan-2-amine
MOLECULAR FORMULA: C7H15BrClN2O2P
MOLECULAR WEIGHT: 305.536961
SMILES: C1CN(P(=O)(OC1)NCCBr)CCCl
Structure:
CAS RN: 104147-39-9
CAS Name: N,5,5-trimethyl-N-(1-naphthalenylmethyl)-3-hexyn-1-amine
OPENEYE Name: N,5,5-trimethyl-N-(1-naphthylmethyl)hex-3-yn-1-amine
IUPAC Name: N,5,5-trimethyl-N-(naphthalen-1-ylmethyl)hex-3-yn-1-amine
SYSTEMATIC NAME: N,5,5-trimethyl-N-(naphthalen-1-ylmethyl)hex-3-yn-1-amine
MOLECULAR FORMULA: C20H25N
MOLECULAR WEIGHT: 279.4192
SMILES: CC(C)(C)C#CCCN(C)CC1=CC=CC2=CC=CC=C21
Structure:
CAS RN: 104125-37-3
CAS Name: (2S)-1-carbamimidoyl-5-oxo-2-pyrrolidinecarboxylic acid
OPENEYE Name: (2S)-1-carbamimidoyl-5-oxo-pyrrolidine-2-carboxylic acid
IUPAC Name: (2S)-1-carbamimidoyl-5-oxopyrrolidine-2-carboxylic acid
SYSTEMATIC NAME: (2S)-1-carbamimidoyl-5-oxidanylidene-pyrrolidine-2-carboxylic acid
MOLECULAR FORMULA: C6H9N3O3
MOLECULAR WEIGHT: 171.15396
SMILES: C1CC(=O)N([C@@H]1C(=O)O)C(=N)N
Structure:
CAS RN: 104124-24-5
CAS Name: 4-[[9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-purinyl]amino]butanamide hydrochloride
OPENEYE Name: 4-[[9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]butanamide hydrochloride
IUPAC Name: 4-[[9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanamide hydrochloride
SYSTEMATIC NAME: 4-[[9-[(2S,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]butanamide hydrochloride
MOLECULAR FORMULA: C14H21ClN6O5
MOLECULAR WEIGHT: 388.80674
SMILES: C1=NC2=C(C(=N1)NCCCC(=O)N)N=CN2[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O.Cl
Structure:
CAS RN: 104086-75-1
CAS Name: [(2S,5S)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-oxolanyl]methyl phosphono hydrogen phosphate
OPENEYE Name: [(2S,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
IUPAC Name: [(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
SYSTEMATIC NAME: [(2S,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
MOLECULAR FORMULA: C9H15N3O9P2
MOLECULAR WEIGHT: 371.177622
SMILES: C1C[C@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N
Structure:
CAS RN: 104083-77-4
CAS Name: 2-amino-5-(2-aminoethyl)phenol
OPENEYE Name: 2-amino-5-(2-aminoethyl)phenol
IUPAC Name: 2-amino-5-(2-aminoethyl)phenol
SYSTEMATIC NAME: 2-azanyl-5-(2-azanylethyl)phenol
MOLECULAR FORMULA: C8H12N2O
MOLECULAR WEIGHT: 152.19368
SMILES: C1=CC(=C(C=C1CCN)O)N
Structure:
CAS RN: 104077-24-9
CAS Name: (2S)-2-[[6-(2,4-dinitroanilino)-1-oxohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid
OPENEYE Name: (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid
IUPAC Name: (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SYSTEMATIC NAME: (2S)-2-[6-[(2,4-dinitrophenyl)amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid
MOLECULAR FORMULA: C21H24N4O8
MOLECULAR WEIGHT: 460.43726
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CCCCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])O
Structure:
CAS RN: 104073-72-5
CAS Name: 2-[[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylthio]-1,3,4-thiadiazol-2-yl]thio]acetic acid
OPENEYE Name: 2-[[5-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
IUPAC Name: 2-[[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SYSTEMATIC NAME: 2-[[5-[3-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanoic acid
MOLECULAR FORMULA: C18H22N2O5S3
MOLECULAR WEIGHT: 442.57268
SMILES: CCCC1=C(C=CC(=C1O)C(=O)C)OCCCSC2=NN=C(S2)SCC(=O)O
Structure:
CAS RN: 104065-98-7
CAS Name: 2-tert-butyl-6-isothiocyanato-5-(1-piperidinyl)-1,3-benzothiazole
OPENEYE Name: 2-tert-butyl-6-isothiocyanato-5-(1-piperidyl)-1,3-benzothiazole
IUPAC Name: 2-tert-butyl-6-isothiocyanato-5-piperidin-1-yl-1,3-benzothiazole
SYSTEMATIC NAME: 2-tert-butyl-6-isothiocyanato-5-piperidin-1-yl-1,3-benzothiazole
MOLECULAR FORMULA: C17H21N3S2
MOLECULAR WEIGHT: 331.49874
SMILES: CC(C)(C)C1=NC2=CC(=C(C=C2S1)N=C=S)N3CCCCC3
Structure:
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