CAS RN: 42891-30-5
CAS Name: 1-phenylmethoxypteridine-2,4-dione
OPENEYE Name: 1-benzyloxypteridine-2,4-dione
IUPAC Name: 1-phenylmethoxypteridine-2,4-dione
SYSTEMATIC NAME: 1-phenylmethoxypteridine-2,4-dione
MOLECULAR FORMULA: C13H10N4O3
MOLECULAR WEIGHT: 270.2435
SMILES: C1=CC=C(C=C1)CON2C3=NC=CN=C3C(=O)NC2=O
Structure:
CAS RN: 17573-29-4
CAS Name: 7,8,9,10-tetrahydrobenzo[a]pyren-9-ol
OPENEYE Name: 7,8,9,10-tetrahydrobenzo[a]pyren-9-ol
IUPAC Name: 7,8,9,10-tetrahydrobenzo[a]pyren-9-ol
SYSTEMATIC NAME: 7,8,9,10-tetrahydrobenzo[a]pyren-9-ol
MOLECULAR FORMULA: C20H16O
MOLECULAR WEIGHT: 272.34044
SMILES: C1CC2=C(CC1O)C3=C4C(=C2)C=CC5=C4C(=CC=C5)C=C3
Structure:
CAS RN: 86944-23-2
CAS Name: 2-amino-6-(1,1-diethoxyethyl)-1H-pyrimidin-4-one
OPENEYE Name: 2-amino-6-(1,1-diethoxyethyl)-1H-pyrimidin-4-one
IUPAC Name: 2-amino-6-(1,1-diethoxyethyl)-1H-pyrimidin-4-one
SYSTEMATIC NAME: 2-azanyl-6-(1,1-diethoxyethyl)-1H-pyrimidin-4-one
MOLECULAR FORMULA: C10H17N3O3
MOLECULAR WEIGHT: 227.26028
SMILES: CCOC(C)(C1=CC(=O)N=C(N1)N)OCC
Structure:
CAS RN: 79427-43-3
CAS Name: (4S,5S)-7-methyl-4,5-dihydrobenzo[a]pyrene-4,5-diol
OPENEYE Name: (4S,5S)-7-methyl-4,5-dihydrobenzo[a]pyrene-4,5-diol
IUPAC Name: (4S,5S)-7-methyl-4,5-dihydrobenzo[a]pyrene-4,5-diol
SYSTEMATIC NAME: (4S,5S)-7-methyl-4,5-dihydrobenzo[a]pyrene-4,5-diol
MOLECULAR FORMULA: C21H16O2
MOLECULAR WEIGHT: 300.35054
SMILES: CC1=CC=CC2=C3C=CC4=C5C3=C(C=C12)[C@@H]([C@H](C5=CC=C4)O)O
Structure:
CAS RN: 86555-42-2
CAS Name: (4S,5S)-7-methyl-4,5-dihydrobenzo[a]pyrene-4,5-diol
OPENEYE Name: (4S,5S)-7-methyl-4,5-dihydrobenzo[a]pyrene-4,5-diol
IUPAC Name: (4S,5S)-7-methyl-4,5-dihydrobenzo[a]pyrene-4,5-diol
SYSTEMATIC NAME: (4S,5S)-7-methyl-4,5-dihydrobenzo[a]pyrene-4,5-diol
MOLECULAR FORMULA: C21H16O2
MOLECULAR WEIGHT: 300.35054
SMILES: CC1=CC=CC2=C3C=CC4=C5C3=C(C=C12)[C@@H]([C@H](C5=CC=C4)O)O
Structure:
CAS RN: 6358-85-6
CAS Name: 2-[4-[4-(1-anilino-1,3-dioxobutan-2-yl)azo-3-chlorophenyl]-2-chlorophenyl]azo-3-oxo-N-phenylbutanamide
OPENEYE Name: 2-[2-chloro-4-[3-chloro-4-[2-oxo-1-(phenylcarbamoyl)propyl]azo-phenyl]phenyl]azo-3-oxo-N-phenyl-butanamide
IUPAC Name: 2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-phenylbutanamide
SYSTEMATIC NAME: 2-[[4-[4-[[1,3-bis(oxidanylidene)-1-phenylazanyl-butan-2-yl]diazenyl]-3-chloranyl-phenyl]-2-chloranyl-phenyl]diazenyl]-3-oxidanylidene-N-phenyl-butanamide
MOLECULAR FORMULA: C32H26Cl2N6O4
MOLECULAR WEIGHT: 629.49264
SMILES: CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)Cl)Cl
Structure:
CAS RN: 82534-96-1
CAS Name: 2-amino-5-[[1-(carboxymethylamino)-3-[(6-hydroxy-5,6-dihydrobenzo[a]anthracen-5-yl)thio]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
OPENEYE Name: 2-amino-5-[[2-(carboxymethylamino)-1-[(6-hydroxy-5,6-dihydrobenzo[a]anthracen-5-yl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-[(6-hydroxy-5,6-dihydrobenzo[a]anthracen-5-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SYSTEMATIC NAME: 2-azanyl-5-[[1-(2-hydroxy-2-oxoethylamino)-3-[(6-oxidanyl-5,6-dihydrobenzo[a]anthracen-5-yl)sulfanyl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
MOLECULAR FORMULA: C28H29N3O7S
MOLECULAR WEIGHT: 551.61076
SMILES: C1=CC=C2C=C3C4=CC=CC=C4C(C(C3=CC2=C1)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Structure:
CAS RN: 82534-98-3
CAS Name: 2-amino-5-[[1-(carboxymethylamino)-3-[(6-hydroxy-5,6-dihydrobenzo[a]anthracen-5-yl)thio]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
OPENEYE Name: 2-amino-5-[[2-(carboxymethylamino)-1-[(6-hydroxy-5,6-dihydrobenzo[a]anthracen-5-yl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-[(6-hydroxy-5,6-dihydrobenzo[a]anthracen-5-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SYSTEMATIC NAME: 2-azanyl-5-[[1-(2-hydroxy-2-oxoethylamino)-3-[(6-oxidanyl-5,6-dihydrobenzo[a]anthracen-5-yl)sulfanyl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
MOLECULAR FORMULA: C28H29N3O7S
MOLECULAR WEIGHT: 551.61076
SMILES: C1=CC=C2C=C3C4=CC=CC=C4C(C(C3=CC2=C1)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Structure:
CAS RN: 82484-10-4
CAS Name: 2-amino-5-[[1-(carboxymethylamino)-3-[(8-hydroxy-8,9-dihydrobenzo[a]anthracen-9-yl)thio]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
OPENEYE Name: 2-amino-5-[[2-(carboxymethylamino)-1-[(8-hydroxy-8,9-dihydrobenzo[a]anthracen-9-yl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-[(8-hydroxy-8,9-dihydrobenzo[a]anthracen-9-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SYSTEMATIC NAME: 2-azanyl-5-[[1-(2-hydroxy-2-oxoethylamino)-3-[(8-oxidanyl-8,9-dihydrobenzo[a]anthracen-9-yl)sulfanyl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
MOLECULAR FORMULA: C28H29N3O7S
MOLECULAR WEIGHT: 551.61076
SMILES: C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC(C4O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C=C32
Structure:
CAS RN: 82484-09-1
CAS Name: 2-amino-5-[[1-(carboxymethylamino)-3-[(5-hydroxy-5,6-dihydrobenzo[a]anthracen-6-yl)thio]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
OPENEYE Name: 2-amino-5-[[2-(carboxymethylamino)-1-[(5-hydroxy-5,6-dihydrobenzo[a]anthracen-6-yl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-[(5-hydroxy-5,6-dihydrobenzo[a]anthracen-6-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SYSTEMATIC NAME: 2-azanyl-5-[[1-(2-hydroxy-2-oxoethylamino)-3-[(5-oxidanyl-5,6-dihydrobenzo[a]anthracen-6-yl)sulfanyl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
MOLECULAR FORMULA: C28H29N3O7S
MOLECULAR WEIGHT: 551.61076
SMILES: C1=CC=C2C=C3C4=CC=CC=C4C(C(C3=CC2=C1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Structure:
CAS RN: 4139-96-2
CAS Name: 1,2,3,4-tetrachloro-5,6-bis(methylthio)benzene
OPENEYE Name: 1,2,3,4-tetrachloro-5,6-bis(methylsulfanyl)benzene
IUPAC Name: 1,2,3,4-tetrachloro-5,6-bis(methylsulfanyl)benzene
SYSTEMATIC NAME: 1,2,3,4-tetrakis(chloranyl)-5,6-bis(methylsulfanyl)benzene
MOLECULAR FORMULA: C8H6Cl4S2
MOLECULAR WEIGHT: 308.07524
SMILES: CSC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)SC
Structure:
CAS RN: 36572-92-6
CAS Name: fluoromethane
OPENEYE Name: fluoromethane
IUPAC Name: fluoromethane
SYSTEMATIC NAME: fluoranylmethane
MOLECULAR FORMULA: CHF
MOLECULAR WEIGHT: 32.017043
SMILES: [CH]F
Structure:
CAS RN: 4106-18-7
CAS Name: calcium (2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-oxolanyl]-5-hydroxy-6-(hydroxymethyl)-2-phosphonooxyoxane-3,4-diolate
OPENEYE Name: calcium (2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]-5-hydroxy-6-(hydroxymethyl)-2-phosphonooxy-tetrahydropyran-3,4-diolate
IUPAC Name: calcium (2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-2-phosphonooxyoxane-3,4-diolate
SYSTEMATIC NAME: calcium (2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-6-(hydroxymethyl)-5-oxidanyl-2-phosphonooxy-oxane-3,4-diolate
MOLECULAR FORMULA: C12H21CaO14P
MOLECULAR WEIGHT: 460.338501
SMILES: C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[O-])[O-])OP(=O)(O)O)O)O)O.[Ca+2]
Structure:
CAS RN: 40698-24-6
CAS Name: (2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
OPENEYE Name: (2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-indan-1-one
IUPAC Name: (2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
SYSTEMATIC NAME: (2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-oxidanyl-2,3-dihydroinden-1-one
MOLECULAR FORMULA: C14H18O3
MOLECULAR WEIGHT: 234.29092
SMILES: C[C@H]1[C@@H](C2=CC(=C(C(=C2C1=O)C)CCO)C)O
Structure:
CAS RN: 4004-96-0
CAS Name: 1,10b-dihydrofluoranthene
OPENEYE Name: 1,10b-dihydrofluoranthene
IUPAC Name: 1,10b-dihydrofluoranthene
SYSTEMATIC NAME: 1,10b-dihydrofluoranthene
MOLECULAR FORMULA: C16H12
MOLECULAR WEIGHT: 204.26648
SMILES: C1C=CC2=CC=CC3=C2C1C4=CC=CC=C34
Structure:
CAS RN: 4004-51-7
CAS Name: 1,2,3,10b-tetrahydrofluoranthen-3-ol
OPENEYE Name: 1,2,3,10b-tetrahydrofluoranthen-3-ol
IUPAC Name: 1,2,3,10b-tetrahydrofluoranthen-3-ol
SYSTEMATIC NAME: 1,2,3,10b-tetrahydrofluoranthen-3-ol
MOLECULAR FORMULA: C16H14O
MOLECULAR WEIGHT: 222.28176
SMILES: C1CC(C2=CC=CC3=C2C1C4=CC=CC=C34)O
Structure:
CAS RN: 35109-93-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C30H44O7
MOLECULAR WEIGHT: 516.66616
SMILES: CC1C(C(CC(O1)OC2CCC3(C(C2)CCC45C3CCC6(C4(O5)CCC6C7=CC(=O)OC7)C)C)OC)O
Structure:
CAS RN: 39080-52-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C16H14Cl6O4
MOLECULAR WEIGHT: 482.99796
SMILES: CC(=O)O[C@H]1[C@H]2[C@H]3[C@@H]([C@@H]([C@@H]1OC(=O)C)C2(Cl)Cl)[C@@]4(C[C@]3(C(=C4Cl)Cl)Cl)Cl
Structure:
CAS RN: 34408-21-4
CAS Name: carbonic acid; N,N-dimethylmethanamine
OPENEYE Name: carbonic acid; N,N-dimethylmethanamine
IUPAC Name: carbonic acid; N,N-dimethylmethanamine
SYSTEMATIC NAME: carbonic acid; N,N-dimethylmethanamine
MOLECULAR FORMULA: C4H11NO3
MOLECULAR WEIGHT: 121.13504
SMILES: CN(C)C.C(=O)(O)O
Structure:
CAS RN: 3891-59-6
CAS Name: N-ethylcarbamic acid [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
OPENEYE Name: [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate
IUPAC Name: [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate
SYSTEMATIC NAME: [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate
MOLECULAR FORMULA: C14H23N3O4
MOLECULAR WEIGHT: 297.35012
SMILES: CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC
Structure:
CAS RN: 383-65-3
CAS Name: 2-[(2S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl]-2-propenoic acid
OPENEYE Name: 2-[(2S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-decalin-2-yl]prop-2-enoic acid
IUPAC Name: 2-[(2S,4aS,8S,8aR)-8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl]prop-2-enoic acid
SYSTEMATIC NAME: 2-[(2S,4aS,8S,8aR)-8,8a-dimethyl-4-oxidanylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl]prop-2-enoic acid
MOLECULAR FORMULA: C15H22O3
MOLECULAR WEIGHT: 250.33338
SMILES: C[C@H]1CCC[C@H]2[C@@]1(C[C@@H](CC2=O)C(=C)C(=O)O)C
Structure:
CAS RN: 33581-08-7
CAS Name: N-(2,4-dimethylphenyl)-2-hydroxy-3-nitrobenzamide
OPENEYE Name: N-(2,4-dimethylphenyl)-2-hydroxy-3-nitro-benzamide
IUPAC Name: N-(2,4-dimethylphenyl)-2-hydroxy-3-nitrobenzamide
SYSTEMATIC NAME: N-(2,4-dimethylphenyl)-3-nitro-2-oxidanyl-benzamide
MOLECULAR FORMULA: C15H14N2O4
MOLECULAR WEIGHT: 286.28266
SMILES: CC1=CC(=C(C=C1)NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])O)C
Structure:
CAS RN: 33581-05-4
CAS Name: N-(5-chloro-2-methoxyphenyl)-2-hydroxy-3-nitrobenzamide
OPENEYE Name: N-(5-chloro-2-methoxy-phenyl)-2-hydroxy-3-nitro-benzamide
IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-hydroxy-3-nitrobenzamide
SYSTEMATIC NAME: N-(5-chloranyl-2-methoxy-phenyl)-3-nitro-2-oxidanyl-benzamide
MOLECULAR FORMULA: C14H11ClN2O5
MOLECULAR WEIGHT: 322.70054
SMILES: COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])O
Structure:
CAS RN: 33580-97-1
CAS Name: N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-nitrobenzamide
OPENEYE Name: N-(2-chloro-4-nitro-phenyl)-2-hydroxy-3-nitro-benzamide
IUPAC Name: N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-nitrobenzamide
SYSTEMATIC NAME: N-(2-chloranyl-4-nitro-phenyl)-3-nitro-2-oxidanyl-benzamide
MOLECULAR FORMULA: C13H8ClN3O6
MOLECULAR WEIGHT: 337.67212
SMILES: C1=CC(=C(C(=C1)[N+](=O)[O-])O)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
Structure:
CAS RN: 33580-95-9
CAS Name: 5-bromo-N-(4-bromophenyl)-2-hydroxy-3-nitrobenzamide
OPENEYE Name: 5-bromo-N-(4-bromophenyl)-2-hydroxy-3-nitro-benzamide
IUPAC Name: 5-bromo-N-(4-bromophenyl)-2-hydroxy-3-nitrobenzamide
SYSTEMATIC NAME: 5-bromanyl-N-(4-bromophenyl)-3-nitro-2-oxidanyl-benzamide
MOLECULAR FORMULA: C13H8Br2N2O4
MOLECULAR WEIGHT: 416.02162
SMILES: C1=CC(=CC=C1NC(=O)C2=CC(=CC(=C2O)[N+](=O)[O-])Br)Br
Structure:
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