CAS RN: 12280-03-4
CAS Name: disodium; boron; oxygen(2-); tetrahydrate
OPENEYE Name: disodium; boron; oxygen(2-); tetrahydrate
IUPAC Name: disodium; boron; oxygen(2-); tetrahydrate
SYSTEMATIC NAME: disodium; boron; oxygen(2-); tetrahydrate
MOLECULAR FORMULA: B2H8Na2O5
MOLECULAR WEIGHT: 155.66206
SMILES: [B].[B].O.O.O.O.[O-2].[Na+].[Na+]
Structure:
CAS RN: 21888-96-0
CAS Name: (3S)-3-phenyl-3-[1-(phenylmethyl)-4-piperidinyl]piperidine-2,6-dione hydrochloride
OPENEYE Name: (3S)-3-(1-benzyl-4-piperidyl)-3-phenyl-piperidine-2,6-dione hydrochloride
IUPAC Name: (3S)-3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione hydrochloride
SYSTEMATIC NAME: (3S)-3-phenyl-3-[1-(phenylmethyl)piperidin-4-yl]piperidine-2,6-dione hydrochloride
MOLECULAR FORMULA: C23H27ClN2O2
MOLECULAR WEIGHT: 398.92568
SMILES: C1CN(CCC1[C@@]2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4.Cl
Structure:
CAS RN: 5874-97-5
CAS Name: [2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylammonium sulfate
OPENEYE Name: [2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl]-isopropyl-ammonium sulfate
IUPAC Name: [2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium sulfate
SYSTEMATIC NAME: [2-[3,5-bis(oxidanyl)phenyl]-2-oxidanyl-ethyl]-propan-2-yl-azanium sulfate
MOLECULAR FORMULA: C22H36N2O10S
MOLECULAR WEIGHT: 520.59364
SMILES: CC(C)[NH2+]CC(C1=CC(=CC(=C1)O)O)O.CC(C)[NH2+]CC(C1=CC(=CC(=C1)O)O)O.[O-]S(=O)(=O)[O-]
Structure:
CAS RN: 95968-77-7
CAS Name: N-[2-(1-pyrrolidinyl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine hexahydrate hydrochloride
OPENEYE Name: N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine hexahydrate hydrochloride
IUPAC Name: N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine hexahydrate hydrochloride
SYSTEMATIC NAME: N-(2-pyrrolidin-1-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine hexahydrate hydrochloride
MOLECULAR FORMULA: C38H59ClN6O8
MOLECULAR WEIGHT: 763.36346
SMILES: C1CCN(C1)CCNC2C3=C(COC4=CC=CC=C24)N=CC=C3.C1CCN(C1)CCNC2C3=C(COC4=CC=CC=C24)N=CC=C3.O.O.O.O.O.O.Cl
Structure:
CAS RN: 95968-80-2
CAS Name: N-[2-(4-morpholinyl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine trihydrate hydrochloride
OPENEYE Name: N-(2-morpholinoethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine trihydrate hydrochloride
IUPAC Name: N-(2-morpholin-4-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine trihydrate hydrochloride
SYSTEMATIC NAME: N-(2-morpholin-4-ylethyl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine trihydrate hydrochloride
MOLECULAR FORMULA: C19H30ClN3O5
MOLECULAR WEIGHT: 415.9116
SMILES: C1COCCN1CCNC2C3=C(COC4=CC=CC=C24)N=CC=C3.O.O.O.Cl
Structure:
CAS RN: 89263-13-8
CAS Name: 4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one
OPENEYE Name: 4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one
IUPAC Name: 4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one
SYSTEMATIC NAME: 4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one
MOLECULAR FORMULA: C15H19NO2
MOLECULAR WEIGHT: 245.31686
SMILES: CN1C2CCCCC2(OCC1=O)C3=CC=CC=C3
Structure:
CAS RN: 89263-14-9
CAS Name: 8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazine
OPENEYE Name: 8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazine
IUPAC Name: 8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazine
SYSTEMATIC NAME: 8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazine
MOLECULAR FORMULA: C14H19NO
MOLECULAR WEIGHT: 217.30676
SMILES: C1CCC2(C(C1)NCCO2)C3=CC=CC=C3
Structure:
CAS RN: 89263-15-0
CAS Name: 4-methyl-8a-phenyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine
OPENEYE Name: 4-methyl-8a-phenyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine
IUPAC Name: 4-methyl-8a-phenyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine
SYSTEMATIC NAME: 4-methyl-8a-phenyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine
MOLECULAR FORMULA: C15H21NO
MOLECULAR WEIGHT: 231.33334
SMILES: CN1CCOC2(C1CCCC2)C3=CC=CC=C3
Structure:
CAS RN: 95211-72-6
CAS Name: 5-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
OPENEYE Name: 5-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one
IUPAC Name: 5-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SYSTEMATIC NAME: 5-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
MOLECULAR FORMULA: C17H16N2OS
MOLECULAR WEIGHT: 296.38674
SMILES: CC1CCCC2=C1C3=C(S2)N=C(NC3=O)C4=CC=CC=C4
Structure:
CAS RN: 91375-91-6
CAS Name: 7-[2-hydroxy-3-(2-methylpropylamino)propoxy]-4H-1,4-benzothiazin-3-one; oxalic acid
OPENEYE Name: 7-[2-hydroxy-3-(isobutylamino)propoxy]-4H-1,4-benzothiazin-3-one; oxalic acid
IUPAC Name: 7-[2-hydroxy-3-(2-methylpropylamino)propoxy]-4H-1,4-benzothiazin-3-one; oxalic acid
SYSTEMATIC NAME: ethanedioic acid; 7-[3-(2-methylpropylamino)-2-oxidanyl-propoxy]-4H-1,4-benzothiazin-3-one
MOLECULAR FORMULA: C17H24N2O7S
MOLECULAR WEIGHT: 400.44666
SMILES: CC(C)CNCC(COC1=CC2=C(C=C1)NC(=O)CS2)O.C(=O)(C(=O)O)O
Structure:
CAS RN: 91375-95-0
CAS Name: 7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one; oxalic acid
OPENEYE Name: 7-[2-hydroxy-3-(sec-butylamino)propoxy]-4H-1,4-benzothiazin-3-one; oxalic acid
IUPAC Name: 7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one; oxalic acid
SYSTEMATIC NAME: 7-[3-(butan-2-ylamino)-2-oxidanyl-propoxy]-4H-1,4-benzothiazin-3-one; ethanedioic acid
MOLECULAR FORMULA: C17H24N2O7S
MOLECULAR WEIGHT: 400.44666
SMILES: CCC(C)NCC(COC1=CC2=C(C=C1)NC(=O)CS2)O.C(=O)(C(=O)O)O
Structure:
CAS RN: 91375-99-4
CAS Name: (E)-2-butenedioic acid; 8-[2-hydroxy-3-(2-methylpropylamino)propoxy]-4H-1,4-benzothiazin-3-one
OPENEYE Name: fumaric acid; 8-[2-hydroxy-3-(isobutylamino)propoxy]-4H-1,4-benzothiazin-3-one
IUPAC Name: (E)-but-2-enedioic acid; 8-[2-hydroxy-3-(2-methylpropylamino)propoxy]-4H-1,4-benzothiazin-3-one
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 8-[3-(2-methylpropylamino)-2-oxidanyl-propoxy]-4H-1,4-benzothiazin-3-one
MOLECULAR FORMULA: C19H26N2O7S
MOLECULAR WEIGHT: 426.48394
SMILES: CC(C)CNCC(COC1=CC=CC2=C1SCC(=O)N2)O.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 91376-03-3
CAS Name: 8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one; (E)-2-butenedioic acid
OPENEYE Name: fumaric acid; 8-[2-hydroxy-3-(sec-butylamino)propoxy]-4H-1,4-benzothiazin-3-one
IUPAC Name: 8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one; (E)-but-2-enedioic acid
SYSTEMATIC NAME: 8-[3-(butan-2-ylamino)-2-oxidanyl-propoxy]-4H-1,4-benzothiazin-3-one; (E)-but-2-enedioic acid
MOLECULAR FORMULA: C19H26N2O7S
MOLECULAR WEIGHT: 426.48394
SMILES: CCC(C)NCC(COC1=CC=CC2=C1SCC(=O)N2)O.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 91375-83-6
CAS Name: (E)-2-butenedioic acid; 6-[2-hydroxy-3-(2-methylpropylamino)propoxy]-4H-1,4-benzothiazin-3-one
OPENEYE Name: fumaric acid; 6-[2-hydroxy-3-(isobutylamino)propoxy]-4H-1,4-benzothiazin-3-one
IUPAC Name: (E)-but-2-enedioic acid; 6-[2-hydroxy-3-(2-methylpropylamino)propoxy]-4H-1,4-benzothiazin-3-one
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 6-[3-(2-methylpropylamino)-2-oxidanyl-propoxy]-4H-1,4-benzothiazin-3-one
MOLECULAR FORMULA: C19H26N2O7S
MOLECULAR WEIGHT: 426.48394
SMILES: CC(C)CNCC(COC1=CC2=C(C=C1)SCC(=O)N2)O.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 91375-87-0
CAS Name: 6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one; (E)-2-butenedioic acid
OPENEYE Name: fumaric acid; 6-[2-hydroxy-3-(sec-butylamino)propoxy]-4H-1,4-benzothiazin-3-one
IUPAC Name: 6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one; (E)-but-2-enedioic acid
SYSTEMATIC NAME: 6-[3-(butan-2-ylamino)-2-oxidanyl-propoxy]-4H-1,4-benzothiazin-3-one; (E)-but-2-enedioic acid
MOLECULAR FORMULA: C19H26N2O7S
MOLECULAR WEIGHT: 426.48394
SMILES: CCC(C)NCC(COC1=CC2=C(C=C1)SCC(=O)N2)O.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 91375-97-2
CAS Name: (E)-2-butenedioic acid; 8-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one
OPENEYE Name: fumaric acid; 8-[2-hydroxy-3-(isopropylamino)propoxy]-4H-1,4-benzothiazin-3-one
IUPAC Name: (E)-but-2-enedioic acid; 8-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 8-[2-oxidanyl-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one
MOLECULAR FORMULA: C18H24N2O7S
MOLECULAR WEIGHT: 412.45736
SMILES: CC(C)NCC(COC1=CC=CC2=C1SCC(=O)N2)O.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 91375-89-2
CAS Name: 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one; oxalic acid
OPENEYE Name: 7-[2-hydroxy-3-(isopropylamino)propoxy]-4H-1,4-benzothiazin-3-one; oxalic acid
IUPAC Name: 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one; oxalic acid
SYSTEMATIC NAME: ethanedioic acid; 7-[2-oxidanyl-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one
MOLECULAR FORMULA: C16H22N2O7S
MOLECULAR WEIGHT: 386.42008
SMILES: CC(C)NCC(COC1=CC2=C(C=C1)NC(=O)CS2)O.C(=O)(C(=O)O)O
Structure:
CAS RN: 91375-81-4
CAS Name: (E)-2-butenedioic acid; 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one
OPENEYE Name: fumaric acid; 6-[2-hydroxy-3-(isopropylamino)propoxy]-4H-1,4-benzothiazin-3-one
IUPAC Name: (E)-but-2-enedioic acid; 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 6-[2-oxidanyl-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one
MOLECULAR FORMULA: C18H24N2O7S
MOLECULAR WEIGHT: 412.45736
SMILES: CC(C)NCC(COC1=CC2=C(C=C1)SCC(=O)N2)O.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 91375-93-8
CAS Name: 7-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one; oxalic acid
OPENEYE Name: 7-[3-(tert-butylamino)-2-hydroxy-propoxy]-4H-1,4-benzothiazin-3-one; oxalic acid
IUPAC Name: 7-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one; oxalic acid
SYSTEMATIC NAME: 7-[3-(tert-butylamino)-2-oxidanyl-propoxy]-4H-1,4-benzothiazin-3-one; ethanedioic acid
MOLECULAR FORMULA: C17H24N2O7S
MOLECULAR WEIGHT: 400.44666
SMILES: CC(C)(C)NCC(COC1=CC2=C(C=C1)NC(=O)CS2)O.C(=O)(C(=O)O)O
Structure:
CAS RN: 91375-85-8
CAS Name: (E)-2-butenedioic acid; 6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one
OPENEYE Name: 6-[3-(tert-butylamino)-2-hydroxy-propoxy]-4H-1,4-benzothiazin-3-one; fumaric acid
IUPAC Name: (E)-but-2-enedioic acid; 6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 6-[3-(tert-butylamino)-2-oxidanyl-propoxy]-4H-1,4-benzothiazin-3-one
MOLECULAR FORMULA: C19H26N2O7S
MOLECULAR WEIGHT: 426.48394
SMILES: CC(C)(C)NCC(COC1=CC2=C(C=C1)SCC(=O)N2)O.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 97713-46-7
CAS Name: (4-ethyl-2,3-dihydro-1,4-benzothiazin-2-yl)-phenylmethanol hydrochloride
OPENEYE Name: (4-ethyl-2,3-dihydro-1,4-benzothiazin-2-yl)-phenyl-methanol hydrochloride
IUPAC Name: (4-ethyl-2,3-dihydro-1,4-benzothiazin-2-yl)-phenylmethanol hydrochloride
SYSTEMATIC NAME: (4-ethyl-2,3-dihydro-1,4-benzothiazin-2-yl)-phenyl-methanol hydrochloride
MOLECULAR FORMULA: C17H20ClNOS
MOLECULAR WEIGHT: 321.8648
SMILES: CCN1CC(SC2=CC=CC=C21)C(C3=CC=CC=C3)O.Cl
Structure:
CAS RN: 97699-30-4
CAS Name: 4-ethyl-2-methyl-2,3-dihydro-1,4-benzothiazine hydrochloride
OPENEYE Name: 4-ethyl-2-methyl-2,3-dihydro-1,4-benzothiazine hydrochloride
IUPAC Name: 4-ethyl-2-methyl-2,3-dihydro-1,4-benzothiazine hydrochloride
SYSTEMATIC NAME: 4-ethyl-2-methyl-2,3-dihydro-1,4-benzothiazine hydrochloride
MOLECULAR FORMULA: C11H16ClNS
MOLECULAR WEIGHT: 229.76944
SMILES: CCN1CC(SC2=CC=CC=C21)C.Cl
Structure:
CAS RN: 97699-29-1
CAS Name: 4-ethyl-2,3-dihydro-1,4-benzothiazine hydrochloride
OPENEYE Name: 4-ethyl-2,3-dihydro-1,4-benzothiazine hydrochloride
IUPAC Name: 4-ethyl-2,3-dihydro-1,4-benzothiazine hydrochloride
SYSTEMATIC NAME: 4-ethyl-2,3-dihydro-1,4-benzothiazine hydrochloride
MOLECULAR FORMULA: C10H14ClNS
MOLECULAR WEIGHT: 215.74286
SMILES: CCN1CCSC2=CC=CC=C21.Cl
Structure:
CAS RN: 97699-31-5
CAS Name: 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid ethyl ester hydrochloride
OPENEYE Name: ethyl 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate hydrochloride
IUPAC Name: ethyl 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate hydrochloride
SYSTEMATIC NAME: ethyl 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate hydrochloride
MOLECULAR FORMULA: C13H18ClNO2S
MOLECULAR WEIGHT: 287.80552
SMILES: CCN1CC(SC2=CC=CC=C21)C(=O)OCC.Cl
Structure:
CAS RN: 97699-32-6
CAS Name: 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxamide hydrochloride
OPENEYE Name: 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxamide hydrochloride
IUPAC Name: 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxamide hydrochloride
SYSTEMATIC NAME: 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxamide hydrochloride
MOLECULAR FORMULA: C11H15ClN2OS
MOLECULAR WEIGHT: 258.7676
SMILES: CCN1CC(SC2=CC=CC=C21)C(=O)N.Cl
Structure:
CAS RN: 62697-16-9
CAS Name: (7S,8R,9S,10S)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol
OPENEYE Name: (7S,8R,9S,10S)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol
IUPAC Name: (7S,8R,9S,10S)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol
SYSTEMATIC NAME: (7S,8R,9S,10S)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol
MOLECULAR FORMULA: C20H16O4
MOLECULAR WEIGHT: 320.33864
SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]([C@@H]([C@@H]([C@H]5O)O)O)O)C=C2
Structure:
CAS RN: 61490-68-4
CAS Name: (7S,8R,9S,10S)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol
OPENEYE Name: (7S,8R,9S,10S)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol
IUPAC Name: (7S,8R,9S,10S)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol
SYSTEMATIC NAME: (7S,8R,9S,10S)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol
MOLECULAR FORMULA: C20H16O4
MOLECULAR WEIGHT: 320.33864
SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]([C@@H]([C@@H]([C@H]5O)O)O)O)C=C2
Structure:
CAS RN: 72543-54-5
CAS Name: 8-methoxy-5-[[methyl(prop-2-ynyl)amino]methyl]-3-phenyl-1-benzopyran-2-one hydrochloride
OPENEYE Name: 8-methoxy-5-[[methyl(prop-2-ynyl)amino]methyl]-3-phenyl-chromen-2-one hydrochloride
IUPAC Name: 8-methoxy-5-[[methyl(prop-2-ynyl)amino]methyl]-3-phenylchromen-2-one hydrochloride
SYSTEMATIC NAME: 8-methoxy-5-[[methyl(prop-2-ynyl)amino]methyl]-3-phenyl-chromen-2-one hydrochloride
MOLECULAR FORMULA: C21H20ClNO3
MOLECULAR WEIGHT: 369.8414
SMILES: CN(CC#C)CC1=C2C=C(C(=O)OC2=C(C=C1)OC)C3=CC=CC=C3.Cl
Structure:
CAS RN: 102582-41-2
CAS Name: 5-hydroxy-7-methoxy-3-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]phenyl]-1-benzopyran-4-one
OPENEYE Name: 5-hydroxy-7-methoxy-3-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]phenyl]chromen-4-one
IUPAC Name: 5-hydroxy-7-methoxy-3-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]chromen-4-one
SYSTEMATIC NAME: 3-[4-[(3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]phenyl]-7-methoxy-5-oxidanyl-chromen-4-one
MOLECULAR FORMULA: C22H22O9
MOLECULAR WEIGHT: 430.40468
SMILES: COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Structure:
CAS RN: 94221-42-8
CAS Name: (E)-2-butenedioic acid; 2-[[1-methyl-5-(2-phenoxyethylimino)-3-pyrrolidinyl]methoxy]benzonitrile
OPENEYE Name: fumaric acid; 2-[[1-methyl-5-(2-phenoxyethylimino)pyrrolidin-3-yl]methoxy]benzonitrile
IUPAC Name: (E)-but-2-enedioic acid; 2-[[1-methyl-5-(2-phenoxyethylimino)pyrrolidin-3-yl]methoxy]benzonitrile
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 2-[[1-methyl-5-(2-phenoxyethylimino)pyrrolidin-3-yl]methoxy]benzenecarbonitrile
MOLECULAR FORMULA: C25H27N3O6
MOLECULAR WEIGHT: 465.49838
SMILES: CN1CC(CC1=NCCOC2=CC=CC=C2)COC3=CC=CC=C3C#N.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 104417-35-8
CAS Name: 4-[5-methyl-2-[3-[4-(4-methyl-2-pyridinyl)-1-piperazinyl]propyl]-3-oxo-1-pyrazolyl]benzonitrile hydrochloride
OPENEYE Name: 4-[5-methyl-2-[3-[4-(4-methyl-2-pyridyl)piperazin-1-yl]propyl]-3-oxo-pyrazol-1-yl]benzonitrile hydrochloride
IUPAC Name: 4-[5-methyl-2-[3-[4-(4-methylpyridin-2-yl)piperazin-1-yl]propyl]-3-oxopyrazol-1-yl]benzonitrile hydrochloride
SYSTEMATIC NAME: 4-[5-methyl-2-[3-[4-(4-methylpyridin-2-yl)piperazin-1-yl]propyl]-3-oxidanylidene-pyrazol-1-yl]benzenecarbonitrile hydrochloride
MOLECULAR FORMULA: C24H29ClN6O
MOLECULAR WEIGHT: 452.97966
SMILES: CC1=CC(=NC=C1)N2CCN(CC2)CCCN3C(=O)C=C(N3C4=CC=C(C=C4)C#N)C.Cl
Structure:
CAS RN: 104393-11-5
CAS Name: 4-[[1-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl]amino]benzoic acid ethyl ester dihydrochloride
OPENEYE Name: ethyl 4-[3-[4-(2-pyridyl)piperazin-1-yl]propanoylamino]benzoate dihydrochloride
IUPAC Name: ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate dihydrochloride
SYSTEMATIC NAME: ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate dihydrochloride
MOLECULAR FORMULA: C21H28Cl2N4O3
MOLECULAR WEIGHT: 455.37802
SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=O)CCN2CCN(CC2)C3=CC=CC=N3.Cl.Cl
Structure:
CAS RN: 96804-40-9
CAS Name: 3-[dimethylamino-[(2-fluorophenyl)-oxomethyl]amino]propanoic acid methyl ester
OPENEYE Name: methyl 3-[dimethylamino-(2-fluorobenzoyl)amino]propanoate
IUPAC Name: methyl 3-[dimethylamino-(2-fluorobenzoyl)amino]propanoate
SYSTEMATIC NAME: methyl 3-[dimethylamino-(2-fluorophenyl)carbonyl-amino]propanoate
MOLECULAR FORMULA: C13H17FN2O3
MOLECULAR WEIGHT: 268.284083
SMILES: CN(C)N(CCC(=O)OC)C(=O)C1=CC=CC=C1F
Structure:
CAS RN: 104416-89-9
CAS Name: 2-[5-methyl-2-[3-[4-(4-methyl-2-pyridinyl)-1-piperazinyl]propyl]-3-oxo-1-pyrazolyl]benzoic acid methyl ester trihydrochloride
OPENEYE Name: methyl 2-[5-methyl-2-[3-[4-(4-methyl-2-pyridyl)piperazin-1-yl]propyl]-3-oxo-pyrazol-1-yl]benzoate trihydrochloride
IUPAC Name: methyl 2-[5-methyl-2-[3-[4-(4-methylpyridin-2-yl)piperazin-1-yl]propyl]-3-oxopyrazol-1-yl]benzoate trihydrochloride
SYSTEMATIC NAME: methyl 2-[5-methyl-2-[3-[4-(4-methylpyridin-2-yl)piperazin-1-yl]propyl]-3-oxidanylidene-pyrazol-1-yl]benzoate trihydrochloride
MOLECULAR FORMULA: C25H34Cl3N5O3
MOLECULAR WEIGHT: 558.92816
SMILES: CC1=CC(=NC=C1)N2CCN(CC2)CCCN3C(=O)C=C(N3C4=CC=CC=C4C(=O)OC)C.Cl.Cl.Cl
Structure:
CAS RN: 55871-02-8
CAS Name: 3,6-dichloro-2-methoxybenzoic acid; 2-propanamine
OPENEYE Name: 3,6-dichloro-2-methoxy-benzoic acid; propan-2-amine
IUPAC Name: 3,6-dichloro-2-methoxybenzoic acid; propan-2-amine
SYSTEMATIC NAME: 3,6-bis(chloranyl)-2-methoxy-benzoic acid; propan-2-amine
MOLECULAR FORMULA: C11H15Cl2NO3
MOLECULAR WEIGHT: 280.1477
SMILES: CC(C)N.COC1=C(C=CC(=C1C(=O)O)Cl)Cl
Structure:
CAS RN: 96804-41-0
CAS Name: 3-[[(3-bromophenyl)-oxomethyl]-(dimethylamino)amino]propanoic acid methyl ester
OPENEYE Name: methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]propanoate
IUPAC Name: methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]propanoate
SYSTEMATIC NAME: methyl 3-[(3-bromophenyl)carbonyl-(dimethylamino)amino]propanoate
MOLECULAR FORMULA: C13H17BrN2O3
MOLECULAR WEIGHT: 329.18968
SMILES: CN(C)N(CCC(=O)OC)C(=O)C1=CC(=CC=C1)Br
Structure:
CAS RN: 96804-49-8
CAS Name: 3-[[(3-bromophenyl)-oxomethyl]-(dimethylamino)amino]-2-methylpropanoic acid methyl ester
OPENEYE Name: methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methyl-propanoate
IUPAC Name: methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate
SYSTEMATIC NAME: methyl 3-[(3-bromophenyl)carbonyl-(dimethylamino)amino]-2-methyl-propanoate
MOLECULAR FORMULA: C14H19BrN2O3
MOLECULAR WEIGHT: 343.21626
SMILES: CC(CN(C(=O)C1=CC(=CC=C1)Br)N(C)C)C(=O)OC
Structure:
CAS RN: 96804-54-5
CAS Name: 3-[[(3-bromophenyl)-oxomethyl]-(dimethylamino)amino]propanoic acid ethyl ester
OPENEYE Name: ethyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]propanoate
IUPAC Name: ethyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]propanoate
SYSTEMATIC NAME: ethyl 3-[(3-bromophenyl)carbonyl-(dimethylamino)amino]propanoate
MOLECULAR FORMULA: C14H19BrN2O3
MOLECULAR WEIGHT: 343.21626
SMILES: CCOC(=O)CCN(C(=O)C1=CC(=CC=C1)Br)N(C)C
Structure:
CAS RN: 91306-96-6
CAS Name: 3-[2-methyl-5-(4-phenylphenyl)-1-pyrrolyl]benzoic acid
OPENEYE Name: 3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid
IUPAC Name: 3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid
SYSTEMATIC NAME: 3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid
MOLECULAR FORMULA: C24H19NO2
MOLECULAR WEIGHT: 353.41316
SMILES: CC1=CC=C(N1C2=CC=CC(=C2)C(=O)O)C3=CC=C(C=C3)C4=CC=CC=C4
Structure:
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