CAS RN: 100511-49-7
CAS Name: N-[(2S)-1-[4-(3-aminopropylamino)butylamino]-3-hydroxy-1-oxopropan-2-yl]-4-[4-(diaminomethylideneamino)phenyl]butanamide
OPENEYE Name: N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-(hydroxymethyl)-2-oxo-ethyl]-4-(4-guanidinophenyl)butanamide
IUPAC Name: N-[(2S)-1-[4-(3-aminopropylamino)butylamino]-3-hydroxy-1-oxopropan-2-yl]-4-[4-(diaminomethylideneamino)phenyl]butanamide
SYSTEMATIC NAME: N-[(2S)-1-[4-(3-azanylpropylamino)butylamino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-4-[4-[bis(azanyl)methylideneamino]phenyl]butanamide
MOLECULAR FORMULA: C21H37N7O3
MOLECULAR WEIGHT: 435.56358
SMILES: C1=CC(=CC=C1CCCC(=O)N[C@@H](CO)C(=O)NCCCCNCCCN)N=C(N)N
Structure:
CAS RN: 100508-26-7
CAS Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-(2-methoxyphenoxy)ethyl]piperazine
OPENEYE Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-(2-methoxyphenoxy)ethyl]piperazine
IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-(2-methoxyphenoxy)ethyl]piperazine
SYSTEMATIC NAME: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-(2-methoxyphenoxy)ethyl]piperazine
MOLECULAR FORMULA: C22H28N2O4
MOLECULAR WEIGHT: 384.46872
SMILES: COC1=CC=CC=C1OCCN2CCN(CC2)CC3COC4=CC=CC=C4O3
Structure:
CAS RN: 148832-03-5
CAS Name: 2-(9H-fluoren-9-yl)acetic acid (4-benzoyl-2-nitrophenyl) ester
OPENEYE Name: (4-benzoyl-2-nitro-phenyl) 2-(9H-fluoren-9-yl)acetate
IUPAC Name: (4-benzoyl-2-nitrophenyl) 2-(9H-fluoren-9-yl)acetate
SYSTEMATIC NAME: [2-nitro-4-(phenylcarbonyl)phenyl] 2-(9H-fluoren-9-yl)ethanoate
MOLECULAR FORMULA: C28H19NO5
MOLECULAR WEIGHT: 449.45416
SMILES: C1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2)OC(=O)CC3C4=CC=CC=C4C5=CC=CC=C35)[N+](=O)[O-]
Structure:
CAS RN: 79520-77-7
CAS Name: 5-[4-(4-carboxy-4-methylpentoxy)-3-phenylphenoxy]-2,2-dimethylpentanoic acid
OPENEYE Name: 5-[4-(4-carboxy-4-methyl-pentoxy)-3-phenyl-phenoxy]-2,2-dimethyl-pentanoic acid
IUPAC Name: 5-[4-(4-carboxy-4-methylpentoxy)-3-phenylphenoxy]-2,2-dimethylpentanoic acid
SYSTEMATIC NAME: 5-[4-(4,4-dimethyl-5-oxidanyl-5-oxidanylidene-pentoxy)-3-phenyl-phenoxy]-2,2-dimethyl-pentanoic acid
MOLECULAR FORMULA: C26H34O6
MOLECULAR WEIGHT: 442.54456
SMILES: CC(C)(CCCOC1=CC(=C(C=C1)OCCCC(C)(C)C(=O)O)C2=CC=CC=C2)C(=O)O
Structure:
CAS RN: 83803-79-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H28O4
MOLECULAR WEIGHT: 332.43392
SMILES: C[C@@]12CCC(=O)C([C@H]1C[C@H](C34[C@H]2CCC(C3O)C(=C)C4=O)O)(C)C
Structure:
CAS RN: 83709-97-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H26O7
MOLECULAR WEIGHT: 366.40554
SMILES: C[C@H]1O[C@@H]2[C@](O1)([C@@H]3C4(C2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)C)C)CO4)O
Structure:
CAS RN: 79252-23-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C18H12O
MOLECULAR WEIGHT: 244.28728
SMILES: C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)C5C(O5)C=C4
Structure:
CAS RN: 83328-05-6
CAS Name: [(2R)-3-hexadecoxy-2-methoxypropyl] 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: [(2R)-3-hexadecoxy-2-methoxy-propyl] 2-(trimethylammonio)ethyl phosphate
IUPAC Name: [(2R)-3-hexadecoxy-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: [(2R)-3-hexadecoxy-2-methoxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C25H54NO6P
MOLECULAR WEIGHT: 495.673121
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
Structure:
CAS RN: 83227-49-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H25N3
MOLECULAR WEIGHT: 247.3791
SMILES: CCCCC1=C2[C@@H]3[C@@H](CC[C@@H]3N=C(N2)N)C[C@@H]1C
Structure:
CAS RN: 83198-07-6
CAS Name: (5R,6R)-5,6-dihydroxy-2-phenyl-5,6-dihydrobenzo[h][1]benzopyran-4-one
OPENEYE Name: (5R,6R)-5,6-dihydroxy-2-phenyl-5,6-dihydrobenzo[h]chromen-4-one
IUPAC Name: (5R,6R)-5,6-dihydroxy-2-phenyl-5,6-dihydrobenzo[h]chromen-4-one
SYSTEMATIC NAME: (5R,6R)-5,6-bis(oxidanyl)-2-phenyl-5,6-dihydrobenzo[h]chromen-4-one
MOLECULAR FORMULA: C19H14O4
MOLECULAR WEIGHT: 306.31206
SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=CC=CC=C4[C@H]([C@@H]3O)O
Structure:
CAS RN: 82801-73-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C22H20N2O4
MOLECULAR WEIGHT: 376.4052
SMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=CC=CC=C51
Structure:
CAS RN: 100480-81-7
CAS Name: 2-(3-hydroxypropyl)-4,6,7-trimethyl-1,3-benzoxathiol-5-ol
OPENEYE Name: 2-(3-hydroxypropyl)-4,6,7-trimethyl-1,3-benzoxathiol-5-ol
IUPAC Name: 2-(3-hydroxypropyl)-4,6,7-trimethyl-1,3-benzoxathiol-5-ol
SYSTEMATIC NAME: 4,6,7-trimethyl-2-(3-oxidanylpropyl)-1,3-benzoxathiol-5-ol
MOLECULAR FORMULA: C13H18O3S
MOLECULAR WEIGHT: 254.34522
SMILES: CC1=C(C2=C(C(=C1O)C)SC(O2)CCCO)C
Structure:
CAS RN: 100480-17-9
CAS Name: 4,6,7-trimethyl-2-propyl-1,3-benzoxathiol-5-ol
OPENEYE Name: 4,6,7-trimethyl-2-propyl-1,3-benzoxathiol-5-ol
IUPAC Name: 4,6,7-trimethyl-2-propyl-1,3-benzoxathiol-5-ol
SYSTEMATIC NAME: 4,6,7-trimethyl-2-propyl-1,3-benzoxathiol-5-ol
MOLECULAR FORMULA: C13H18O2S
MOLECULAR WEIGHT: 238.34582
SMILES: CCCC1OC2=C(S1)C(=C(C(=C2C)C)O)C
Structure:
CAS RN: 100469-46-3
CAS Name: 4-(2-methylbutylthio)benzene-1,2-diol
OPENEYE Name: 4-(2-methylbutylsulfanyl)benzene-1,2-diol
IUPAC Name: 4-(2-methylbutylsulfanyl)benzene-1,2-diol
SYSTEMATIC NAME: 4-(2-methylbutylsulfanyl)benzene-1,2-diol
MOLECULAR FORMULA: C11H16O2S
MOLECULAR WEIGHT: 212.30854
SMILES: CCC(C)CSC1=CC(=C(C=C1)O)O
Structure:
CAS RN: 100462-32-6
CAS Name: (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxo-2-pyrrolidinecarboxamide
OPENEYE Name: (2S)-N-[(1R)-2-amino-1-methyl-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide
IUPAC Name: (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SYSTEMATIC NAME: (2S)-N-[(2R)-1-azanyl-1-oxidanylidene-propan-2-yl]-5-oxidanylidene-pyrrolidine-2-carboxamide
MOLECULAR FORMULA: C8H13N3O3
MOLECULAR WEIGHT: 199.20712
SMILES: C[C@H](C(=O)N)NC(=O)[C@@H]1CCC(=O)N1
Structure:
CAS RN: 100458-99-9
CAS Name: 1-(tert-butylamino)-3-(3,4-dihydro-2H-1-benzothiopyran-8-yloxy)-2-propanol; 4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide
OPENEYE Name: 1-(tert-butylamino)-3-thiochroman-8-yloxy-propan-2-ol; 4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide
IUPAC Name: 1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol; 4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide
SYSTEMATIC NAME: 1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol; 4-chloranyl-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoyl-benzamide
MOLECULAR FORMULA: C32H41ClN4O5S2
MOLECULAR WEIGHT: 661.27474
SMILES: CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N.CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2)O
Structure:
CAS RN: 100449-07-8
CAS Name: 5-(4,5-dihydro-1H-imidazol-2-yl)-5,6,7,8-tetrahydronaphthalene-1,2-diol
OPENEYE Name: 1-(4,5-dihydro-1H-imidazol-2-yl)tetralin-5,6-diol
IUPAC Name: 5-(4,5-dihydro-1H-imidazol-2-yl)-5,6,7,8-tetrahydronaphthalene-1,2-diol
SYSTEMATIC NAME: 5-(4,5-dihydro-1H-imidazol-2-yl)-5,6,7,8-tetrahydronaphthalene-1,2-diol
MOLECULAR FORMULA: C13H16N2O2
MOLECULAR WEIGHT: 232.27834
SMILES: C1CC(C2=C(C1)C(=C(C=C2)O)O)C3=NCCN3
Structure:
CAS RN: 108149-68-4
CAS Name: 5-(4,5-dihydro-1H-imidazol-2-yl)-5,6,7,8-tetrahydronaphthalene-1,2-diol
OPENEYE Name: 1-(4,5-dihydro-1H-imidazol-2-yl)tetralin-5,6-diol
IUPAC Name: 5-(4,5-dihydro-1H-imidazol-2-yl)-5,6,7,8-tetrahydronaphthalene-1,2-diol
SYSTEMATIC NAME: 5-(4,5-dihydro-1H-imidazol-2-yl)-5,6,7,8-tetrahydronaphthalene-1,2-diol
MOLECULAR FORMULA: C13H16N2O2
MOLECULAR WEIGHT: 232.27834
SMILES: C1CC(C2=C(C1)C(=C(C=C2)O)O)C3=NCCN3
Structure:
CAS RN: 100448-10-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H19NO2
MOLECULAR WEIGHT: 245.31686
SMILES: CN1CC2C3(CCCC1C3)C4=C(O2)C(=CC=C4)O
Structure:
CAS RN: 100443-44-5
CAS Name: 4-nonyl-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-2-one
OPENEYE Name: 4-nonyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
IUPAC Name: 4-nonyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SYSTEMATIC NAME: 7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-nonyl-chromen-2-one
MOLECULAR FORMULA: C24H34O8
MOLECULAR WEIGHT: 450.52196
SMILES: CCCCCCCCCC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Structure:
CAS RN: 100443-43-4
CAS Name: 4-heptyl-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-2-one
OPENEYE Name: 4-heptyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
IUPAC Name: 4-heptyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SYSTEMATIC NAME: 4-heptyl-7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-chromen-2-one
MOLECULAR FORMULA: C22H30O8
MOLECULAR WEIGHT: 422.4688
SMILES: CCCCCCCC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Structure:
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