CAS RN: 92138-10-8
CAS Name: 3-(carbamimidoylthio)-2-propenoic acid
OPENEYE Name: 3-carbamimidoylsulfanylprop-2-enoic acid
IUPAC Name: 3-carbamimidoylsulfanylprop-2-enoic acid
SYSTEMATIC NAME: 3-carbamimidoylsulfanylprop-2-enoic acid
MOLECULAR FORMULA: C4H6N2O2S
MOLECULAR WEIGHT: 146.16764
SMILES: C(=CSC(=N)N)C(=O)O
Structure:
CAS RN: 128192-12-1
CAS Name: (2R,3R)-5-iodo-3-(4-phenyl-1-piperidinyl)-1,2,3,4-tetrahydronaphthalen-2-ol
OPENEYE Name: (2R,3R)-5-iodo-3-(4-phenyl-1-piperidyl)tetralin-2-ol
IUPAC Name: (2R,3R)-5-iodo-3-(4-phenylpiperidin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol
SYSTEMATIC NAME: (2R,3R)-5-iodanyl-3-(4-phenylpiperidin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol
MOLECULAR FORMULA: C21H24INO
MOLECULAR WEIGHT: 433.32583
SMILES: C1CN(CCC1C2=CC=CC=C2)[C@@H]3CC4=C(C[C@H]3O)C=CC=C4I
Structure:
CAS RN: 128126-45-4
CAS Name: (3S)-3-amino-N-[(5R)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide
OPENEYE Name: (3S)-3-amino-6-guanidino-N-methyl-N-[(5R)-6-oxo-2-ureido-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide
IUPAC Name: (3S)-3-amino-N-[(5R)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide
SYSTEMATIC NAME: (3S)-N-[(5R)-2-(aminocarbonylamino)-6-oxidanylidene-4,5-dihydro-1H-pyrimidin-5-yl]-3-azanyl-6-[bis(azanyl)methylideneamino]-N-methyl-hexanamide
MOLECULAR FORMULA: C13H25N9O3
MOLECULAR WEIGHT: 355.3961
SMILES: CN([C@@H]1CN=C(NC1=O)NC(=O)N)C(=O)C[C@H](CCCN=C(N)N)N
Structure:
CAS RN: 128113-19-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H17N5O2
MOLECULAR WEIGHT: 323.34918
SMILES: CN(C)CCNC1=C2C3=C(C=C1)N=NN3C4=C(C2=O)C=C(C=C4)O
Structure:
CAS RN: 128008-98-0
CAS Name: acetic acid [2-[2-(dimethylamino)ethyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl] ester hydrochloride
OPENEYE Name: [2-[2-(dimethylamino)ethyl]-2,5,7,8-tetramethyl-chroman-6-yl] acetate hydrochloride
IUPAC Name: [2-[2-(dimethylamino)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate hydrochloride
SYSTEMATIC NAME: [2-[2-(dimethylamino)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] ethanoate hydrochloride
MOLECULAR FORMULA: C19H30ClNO3
MOLECULAR WEIGHT: 355.8994
SMILES: CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCN(C)C.Cl
Structure:
CAS RN: 127995-99-7
CAS Name: 7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-9-ethyl-6,9,10,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
OPENEYE Name: 7-(4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-9-ethyl-6,9,10,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
IUPAC Name: 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-6,9,10,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SYSTEMATIC NAME: 7-(4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl)oxy-9-ethyl-4-methoxy-6,9,10,11-tetrakis(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione
MOLECULAR FORMULA: C27H31NO10
MOLECULAR WEIGHT: 529.53574
SMILES: CCC1(CC(C2=C(C3=C(C(=C2C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)OC5CC(C(C(O5)C)O)N)O
Structure:
CAS RN: 127984-93-4
CAS Name: 1-amino-5-bromopyrimidine-2,4-dione
OPENEYE Name: 1-amino-5-bromo-pyrimidine-2,4-dione
IUPAC Name: 1-amino-5-bromopyrimidine-2,4-dione
SYSTEMATIC NAME: 1-azanyl-5-bromanyl-pyrimidine-2,4-dione
MOLECULAR FORMULA: C4H4BrN3O2
MOLECULAR WEIGHT: 205.99746
SMILES: C1=C(C(=O)NC(=O)N1N)Br
Structure:
CAS RN: 127966-78-3
CAS Name: 2-(2-hydroxyethylthio)-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]acetamide
OPENEYE Name: 2-(2-hydroxyethylsulfanyl)-N-[3-[3-(1-piperidylmethyl)phenoxy]propyl]acetamide
IUPAC Name: 2-(2-hydroxyethylsulfanyl)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide
SYSTEMATIC NAME: 2-(2-hydroxyethylsulfanyl)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanamide
MOLECULAR FORMULA: C19H30N2O3S
MOLECULAR WEIGHT: 366.5181
SMILES: C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC(=O)CSCCO
Structure:
CAS RN: 127947-16-4
CAS Name: 7,7,16-trifluorohexadecanoic acid
OPENEYE Name: 7,7,16-trifluorohexadecanoic acid
IUPAC Name: 7,7,16-trifluorohexadecanoic acid
SYSTEMATIC NAME: 7,7,16-tris(fluoranyl)hexadecanoic acid
MOLECULAR FORMULA: C16H29F3O2
MOLECULAR WEIGHT: 310.39547
SMILES: C(CCCCC(CCCCCC(=O)O)(F)F)CCCCF
Structure:
CAS RN: 428-07-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C9H11ClFN3O4
MOLECULAR WEIGHT: 279.652743
SMILES: C1=C(C(=N)N=C2N1[C@H]3C(O2)[C@@H]([C@H](O3)CO)O)F.Cl
Structure:
CAS RN: 40505-45-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C9H11ClFN3O4
MOLECULAR WEIGHT: 279.652743
SMILES: C1=C(C(=N)N=C2N1[C@H]3C(O2)[C@@H]([C@H](O3)CO)O)F.Cl
Structure:
CAS RN: 91308-71-3
CAS Name: N-(2-oxopropyl)-N-prop-2-enylnitrous amide
OPENEYE Name: N-acetonyl-N-allyl-nitrous amide
IUPAC Name: N-(2-oxopropyl)-N-prop-2-enylnitrous amide
SYSTEMATIC NAME: N-(2-oxidanylidenepropyl)-N-prop-2-enyl-nitrous amide
MOLECULAR FORMULA: C6H10N2O2
MOLECULAR WEIGHT: 142.1558
SMILES: CC(=O)CN(CC=C)N=O
Structure:
CAS RN: 97268-15-0
CAS Name: N-(2-oxopropyl)-N-prop-2-enylnitrous amide
OPENEYE Name: N-acetonyl-N-allyl-nitrous amide
IUPAC Name: N-(2-oxopropyl)-N-prop-2-enylnitrous amide
SYSTEMATIC NAME: N-(2-oxidanylidenepropyl)-N-prop-2-enyl-nitrous amide
MOLECULAR FORMULA: C6H10N2O2
MOLECULAR WEIGHT: 142.1558
SMILES: CC(=O)CN(CC=C)N=O
Structure:
CAS RN: 91308-70-2
CAS Name: N-(2-hydroxypropyl)-N-prop-2-enylnitrous amide
OPENEYE Name: N-allyl-N-(2-hydroxypropyl)nitrous amide
IUPAC Name: N-(2-hydroxypropyl)-N-prop-2-enylnitrous amide
SYSTEMATIC NAME: N-(2-oxidanylpropyl)-N-prop-2-enyl-nitrous amide
MOLECULAR FORMULA: C6H12N2O2
MOLECULAR WEIGHT: 144.17168
SMILES: CC(CN(CC=C)N=O)O
Structure:
CAS RN: 91308-69-9
CAS Name: N-(2-hydroxyethyl)-N-prop-2-enylnitrous amide
OPENEYE Name: N-allyl-N-(2-hydroxyethyl)nitrous amide
IUPAC Name: N-(2-hydroxyethyl)-N-prop-2-enylnitrous amide
SYSTEMATIC NAME: N-(2-hydroxyethyl)-N-prop-2-enyl-nitrous amide
MOLECULAR FORMULA: C5H10N2O2
MOLECULAR WEIGHT: 130.1451
SMILES: C=CCN(CCO)N=O
Structure:
CAS RN: 129051-71-4
CAS Name: formic acid [1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-2,4-dioxo-5-pyrimidinyl]methyl ester
OPENEYE Name: [1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]methyl formate
IUPAC Name: [1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl formate
SYSTEMATIC NAME: [1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]methyl methanoate
MOLECULAR FORMULA: C11H14N2O8
MOLECULAR WEIGHT: 302.23746
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)COC=O
Structure:
CAS RN: 127848-71-9
CAS Name: 4-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-4-oxobutanoic acid ethyl ester
OPENEYE Name: ethyl 4-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-4-oxo-butanoate
IUPAC Name: ethyl 4-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate
SYSTEMATIC NAME: ethyl 4-[2-methyl-4,5-bis(oxidanyl)-10-oxidanylidene-9H-anthracen-9-yl]-4-oxidanylidene-butanoate
MOLECULAR FORMULA: C21H20O6
MOLECULAR WEIGHT: 368.3799
SMILES: CCOC(=O)CCC(=O)C1C2=C(C(=CC=C2)O)C(=O)C3=C(C=C(C=C13)C)O
Structure:
CAS RN: 127848-70-8
CAS Name: 1,8-dihydroxy-3-methyl-10-(3-methyl-1-oxobut-2-enyl)-10H-anthracen-9-one
OPENEYE Name: 1,8-dihydroxy-3-methyl-10-(3-methylbut-2-enoyl)-10H-anthracen-9-one
IUPAC Name: 1,8-dihydroxy-3-methyl-10-(3-methylbut-2-enoyl)-10H-anthracen-9-one
SYSTEMATIC NAME: 3-methyl-10-(3-methylbut-2-enoyl)-1,8-bis(oxidanyl)-10H-anthracen-9-one
MOLECULAR FORMULA: C20H18O4
MOLECULAR WEIGHT: 322.35452
SMILES: CC1=CC(=C2C(=C1)C(C3=C(C2=O)C(=CC=C3)O)C(=O)C=C(C)C)O
Structure:
CAS RN: 127810-07-5
CAS Name: 4-[(5-chloro-2-naphthalenyl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
OPENEYE Name: 4-[(5-chloro-2-naphthyl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
IUPAC Name: 4-[(5-chloronaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
SYSTEMATIC NAME: 4-[(5-chloranylnaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
MOLECULAR FORMULA: C12H9ClN2O2S
MOLECULAR WEIGHT: 280.73006
SMILES: C1=CC2=C(C=CC(=C2)CC3=NS(=O)ON3)C(=C1)Cl
Structure:
CAS RN: 127761-05-1
CAS Name: 4-hydroxy-5-iodo-2,3-dimethoxy-6-methylbenzoic acid methyl ester
OPENEYE Name: methyl 4-hydroxy-5-iodo-2,3-dimethoxy-6-methyl-benzoate
IUPAC Name: methyl 4-hydroxy-5-iodo-2,3-dimethoxy-6-methylbenzoate
SYSTEMATIC NAME: methyl 5-iodanyl-2,3-dimethoxy-6-methyl-4-oxidanyl-benzoate
MOLECULAR FORMULA: C11H13IO5
MOLECULAR WEIGHT: 352.12239
SMILES: CC1=C(C(=C(C(=C1I)O)OC)OC)C(=O)OC
Structure:
CAS RN: 127725-14-8
CAS Name: 2-hydroxy-3-iodo-6-methyl-4-phenylmethoxybenzoic acid methyl ester
OPENEYE Name: methyl 4-benzyloxy-2-hydroxy-3-iodo-6-methyl-benzoate
IUPAC Name: methyl 2-hydroxy-3-iodo-6-methyl-4-phenylmethoxybenzoate
SYSTEMATIC NAME: methyl 3-iodanyl-6-methyl-2-oxidanyl-4-phenylmethoxy-benzoate
MOLECULAR FORMULA: C16H15IO4
MOLECULAR WEIGHT: 398.19237
SMILES: CC1=CC(=C(C(=C1C(=O)OC)O)I)OCC2=CC=CC=C2
Structure:
CAS RN: 127682-75-1
CAS Name: [(2R,4R)-4-(6-aminopurin-9-yl)-2-oxolanyl]methanol
OPENEYE Name: [(2R,4R)-4-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methanol
IUPAC Name: [(2R,4R)-4-(6-aminopurin-9-yl)oxolan-2-yl]methanol
SYSTEMATIC NAME: [(2R,4R)-4-(6-aminopurin-9-yl)oxolan-2-yl]methanol
MOLECULAR FORMULA: C10H13N5O2
MOLECULAR WEIGHT: 235.24252
SMILES: C1[C@H](CO[C@H]1CO)N2C=NC3=C2N=CN=C3N
Structure:
CAS RN: 127654-55-1
CAS Name: (6R)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulen-6-ol
OPENEYE Name: (6R)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulen-6-ol
IUPAC Name: (6R)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulen-6-ol
SYSTEMATIC NAME: (6R)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulen-6-ol
MOLECULAR FORMULA: C13H18O
MOLECULAR WEIGHT: 190.28142
SMILES: C1CC[C@H](CC2=CC=CC=C2CC1)O
Structure:
CAS RN: 127481-29-2
CAS Name: 2-[[4-phenyl-1-[4-(2-quinolinylmethoxy)phenyl]butyl]thio]acetic acid
OPENEYE Name: 2-[4-phenyl-1-[4-(2-quinolylmethoxy)phenyl]butyl]sulfanylacetic acid
IUPAC Name: 2-[4-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylacetic acid
SYSTEMATIC NAME: 2-[4-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylethanoic acid
MOLECULAR FORMULA: C28H27NO3S
MOLECULAR WEIGHT: 457.58388
SMILES: C1=CC=C(C=C1)CCCC(C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)SCC(=O)O
Structure:
CAS RN: 117828-61-2
CAS Name: 1-cyclohexyl-1-phenyl-4-(1-piperidinyl)-2-butyn-1-ol
OPENEYE Name: 1-cyclohexyl-1-phenyl-4-(1-piperidyl)but-2-yn-1-ol
IUPAC Name: 1-cyclohexyl-1-phenyl-4-piperidin-1-ylbut-2-yn-1-ol
SYSTEMATIC NAME: 1-cyclohexyl-1-phenyl-4-piperidin-1-yl-but-2-yn-1-ol
MOLECULAR FORMULA: C21H29NO
MOLECULAR WEIGHT: 311.46106
SMILES: C1CCC(CC1)C(C#CCN2CCCCC2)(C3=CC=CC=C3)O
Structure:
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