CAS RN: 52550-49-9
CAS Name: 1-[2-(4-ethenyl-1-pyridin-1-iumyl)ethyl]-5-methylpyrimidine-2,4-dione
OPENEYE Name: 5-methyl-1-[2-(4-vinylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione
IUPAC Name: 1-[2-(4-ethenylpyridin-1-ium-1-yl)ethyl]-5-methylpyrimidine-2,4-dione
SYSTEMATIC NAME: 1-[2-(4-ethenylpyridin-1-ium-1-yl)ethyl]-5-methyl-pyrimidine-2,4-dione
MOLECULAR FORMULA: C14H16N3O2+
MOLECULAR WEIGHT: 258.29574
SMILES: CC1=CN(C(=O)NC1=O)CC[N+]2=CC=C(C=C2)C=C
Structure:
CAS RN: 52550-47-7
CAS Name: 9-[2-(4-ethenyl-1-pyridin-1-iumyl)ethyl]-6-purinamine
OPENEYE Name: 9-[2-(4-vinylpyridin-1-ium-1-yl)ethyl]purin-6-amine
IUPAC Name: 9-[2-(4-ethenylpyridin-1-ium-1-yl)ethyl]purin-6-amine
SYSTEMATIC NAME: 9-[2-(4-ethenylpyridin-1-ium-1-yl)ethyl]purin-6-amine
MOLECULAR FORMULA: C14H15N6+
MOLECULAR WEIGHT: 267.3091
SMILES: C=CC1=CC=[N+](C=C1)CCN2C=NC3=C2N=CN=C3N
Structure:
CAS RN: 56153-74-3
CAS Name: 3-(5,6-diamino-4-pyrimidinyl)-6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d]oxazole-2-thione
OPENEYE Name: 3-(5,6-diaminopyrimidin-4-yl)-6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d]oxazole-2-thione
IUPAC Name: 3-(5,6-diaminopyrimidin-4-yl)-6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazole-2-thione
SYSTEMATIC NAME: 3-[5,6-bis(azanyl)pyrimidin-4-yl]-5-(hydroxymethyl)-6-oxidanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazole-2-thione
MOLECULAR FORMULA: C10H13N5O4S
MOLECULAR WEIGHT: 299.30632
SMILES: C1=NC(=C(C(=N1)N)N)N2C3C(C(C(O3)CO)O)OC2=S
Structure:
CAS RN: 70583-38-9
CAS Name: 4-[(2,4-diamino-6-pteridinyl)methylamino]-N,N-dimethylbenzamide
OPENEYE Name: 4-[(2,4-diaminopteridin-6-yl)methylamino]-N,N-dimethyl-benzamide
IUPAC Name: 4-[(2,4-diaminopteridin-6-yl)methylamino]-N,N-dimethylbenzamide
SYSTEMATIC NAME: 4-[[2,4-bis(azanyl)pteridin-6-yl]methylamino]-N,N-dimethyl-benzamide
MOLECULAR FORMULA: C16H18N8O
MOLECULAR WEIGHT: 338.36712
SMILES: CN(C)C(=O)C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
Structure:
CAS RN: 60106-92-5
CAS Name: N-[bis(2-chloroethyl)amino-chlorophosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
OPENEYE Name: N-[bis(2-chloroethyl)amino-chloro-phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
IUPAC Name: N-[bis(2-chloroethyl)amino-chlorophosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SYSTEMATIC NAME: N-[bis(2-chloroethyl)amino-chloranyl-phosphoryl]-2-chloranyl-N-(2-chloroethyl)ethanamine
MOLECULAR FORMULA: C8H16Cl5N2OP
MOLECULAR WEIGHT: 364.464201
SMILES: C(CCl)N(CCCl)P(=O)(N(CCCl)CCCl)Cl
Structure:
CAS RN: 4953-04-2
CAS Name: 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylic acid dimethyl ester
OPENEYE Name: dimethyl 1-(p-tolylsulfonyl)triazole-4,5-dicarboxylate
IUPAC Name: dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate
SYSTEMATIC NAME: dimethyl 1-(4-methylphenyl)sulfonyl-1,2,3-triazole-4,5-dicarboxylate
MOLECULAR FORMULA: C13H13N3O6S
MOLECULAR WEIGHT: 339.32382
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C(=C(N=N2)C(=O)OC)C(=O)OC
Structure:
CAS RN: 10168-00-0
CAS Name: 4-bromo-3-methylpyridine
OPENEYE Name: 4-bromo-3-methyl-pyridine
IUPAC Name: 4-bromo-3-methylpyridine
SYSTEMATIC NAME: 4-bromanyl-3-methyl-pyridine
MOLECULAR FORMULA: C6H6BrN
MOLECULAR WEIGHT: 172.02254
SMILES: CC1=C(C=CN=C1)Br
Structure:
CAS RN: 57963-42-5
CAS Name: 1-[4-[(2,4-diamino-6-pteridinyl)methylamino]phenyl]ethanone
OPENEYE Name: 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]ethanone
IUPAC Name: 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]ethanone
SYSTEMATIC NAME: 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methylamino]phenyl]ethanone
MOLECULAR FORMULA: C15H15N7O
MOLECULAR WEIGHT: 309.3259
SMILES: CC(=O)C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
Structure:
CAS RN: 38681-78-6
CAS Name: 4-amino-N-propylbenzamide
OPENEYE Name: 4-amino-N-propyl-benzamide
IUPAC Name: 4-amino-N-propylbenzamide
SYSTEMATIC NAME: 4-azanyl-N-propyl-benzamide
MOLECULAR FORMULA: C10H14N2O
MOLECULAR WEIGHT: 178.23096
SMILES: CCCNC(=O)C1=CC=C(C=C1)N
Structure:
CAS RN: 64920-88-3
CAS Name: 6-(anilinomethyl)pteridine-2,4-diamine
OPENEYE Name: 6-(anilinomethyl)pteridine-2,4-diamine
IUPAC Name: 6-(anilinomethyl)pteridine-2,4-diamine
SYSTEMATIC NAME: 6-(phenylazanylmethyl)pteridine-2,4-diamine
MOLECULAR FORMULA: C13H13N7
MOLECULAR WEIGHT: 267.28922
SMILES: C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
Structure:
CAS RN: 57963-48-1
CAS Name: 6-(anilinomethyl)pteridine-2,4-diamine
OPENEYE Name: 6-(anilinomethyl)pteridine-2,4-diamine
IUPAC Name: 6-(anilinomethyl)pteridine-2,4-diamine
SYSTEMATIC NAME: 6-(phenylazanylmethyl)pteridine-2,4-diamine
MOLECULAR FORMULA: C13H13N7
MOLECULAR WEIGHT: 267.28922
SMILES: C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
Structure:
CAS RN: 6429-10-3
CAS Name: 5-(2-chloroethyl)-1H-imidazole
OPENEYE Name: 5-(2-chloroethyl)-1H-imidazole
IUPAC Name: 5-(2-chloroethyl)-1H-imidazole
SYSTEMATIC NAME: 5-(2-chloroethyl)-1H-imidazole
MOLECULAR FORMULA: C5H7ClN2
MOLECULAR WEIGHT: 130.57548
SMILES: C1=C(NC=N1)CCCl
Structure:
CAS RN: 57963-39-0
CAS Name: 4-[(2,4-diamino-6-pteridinyl)methylamino]benzamide
OPENEYE Name: 4-[(2,4-diaminopteridin-6-yl)methylamino]benzamide
IUPAC Name: 4-[(2,4-diaminopteridin-6-yl)methylamino]benzamide
SYSTEMATIC NAME: 4-[[2,4-bis(azanyl)pteridin-6-yl]methylamino]benzamide
MOLECULAR FORMULA: C14H14N8O
MOLECULAR WEIGHT: 310.31396
SMILES: C1=CC(=CC=C1C(=O)N)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
Structure:
CAS RN: 55212-32-3
CAS Name: 1-[(3-methoxyphenyl)methyl]piperazine
OPENEYE Name: 1-[(3-methoxyphenyl)methyl]piperazine
IUPAC Name: 1-[(3-methoxyphenyl)methyl]piperazine
SYSTEMATIC NAME: 1-[(3-methoxyphenyl)methyl]piperazine
MOLECULAR FORMULA: C12H18N2O
MOLECULAR WEIGHT: 206.28412
SMILES: COC1=CC=CC(=C1)CN2CCNCC2
Structure:
CAS RN: 61583-57-1
CAS Name: (2-azanidyl-4-chlorophenyl)azanide; dichloroplatinum(2+)
OPENEYE Name: (2-azanidyl-4-chloro-phenyl)azanide; dichloroplatinum(2+)
IUPAC Name: (2-azanidyl-4-chlorophenyl)azanide; dichloroplatinum(2+)
SYSTEMATIC NAME: (2-azanidyl-4-chloranyl-phenyl)azanide; bis(chloranyl)platinum(2+)
MOLECULAR FORMULA: C6H5Cl3N2Pt
MOLECULAR WEIGHT: 406.5543
SMILES: C1=CC(=C(C=C1Cl)[NH-])[NH-].Cl[Pt+2]Cl
Structure:
CAS RN: 16414-63-4
CAS Name: 1-amino-2-propanone; 4-methylbenzenesulfonic acid
OPENEYE Name: 1-aminopropan-2-one; 4-methylbenzenesulfonic acid
IUPAC Name: 1-aminopropan-2-one; 4-methylbenzenesulfonic acid
SYSTEMATIC NAME: 1-azanylpropan-2-one; 4-methylbenzenesulfonic acid
MOLECULAR FORMULA: C10H15NO4S
MOLECULAR WEIGHT: 245.2954
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CC(=O)CN
Structure:
CAS RN: 4099-90-5
CAS Name: benzoic acid (2,3,4,5,6-pentabenzoyloxycyclohexyl) ester
OPENEYE Name: (2,3,4,5,6-pentabenzoyloxycyclohexyl) benzoate
IUPAC Name: (2,3,4,5,6-pentabenzoyloxycyclohexyl) benzoate
SYSTEMATIC NAME: [2,3,4,5,6-pentakis(phenylcarbonyloxy)cyclohexyl] benzoate
MOLECULAR FORMULA: C48H36O12
MOLECULAR WEIGHT: 804.79224
SMILES: C1=CC=C(C=C1)C(=O)OC2C(C(C(C(C2OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
Structure:
CAS RN: 63021-06-7
CAS Name: 1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylic acid methyl ester
OPENEYE Name: methyl 1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylate
IUPAC Name: methyl 1-ethyl-7-hydroxy-2-methyl-3,4-dihydro-1H-phenanthrene-2-carboxylate
SYSTEMATIC NAME: methyl 1-ethyl-2-methyl-7-oxidanyl-3,4-dihydro-1H-phenanthrene-2-carboxylate
MOLECULAR FORMULA: C19H22O3
MOLECULAR WEIGHT: 298.37618
SMILES: CCC1C2=C(CCC1(C)C(=O)OC)C3=C(C=C2)C=C(C=C3)O
Structure:
CAS RN: 55933-65-8
CAS Name: (1-cyclohexyl-5-phenyl-3-pyrrolyl)-phenylmethanone
OPENEYE Name: (1-cyclohexyl-5-phenyl-pyrrol-3-yl)-phenyl-methanone
IUPAC Name: (1-cyclohexyl-5-phenylpyrrol-3-yl)-phenylmethanone
SYSTEMATIC NAME: (1-cyclohexyl-5-phenyl-pyrrol-3-yl)-phenyl-methanone
MOLECULAR FORMULA: C23H23NO
MOLECULAR WEIGHT: 329.43482
SMILES: C1CCC(CC1)N2C=C(C=C2C3=CC=CC=C3)C(=O)C4=CC=CC=C4
Structure:
CAS RN: 5201-45-6
CAS Name: 2,3-dimethyl-1,3-benzothiazol-3-ium-6-amine
OPENEYE Name: 2,3-dimethyl-1,3-benzothiazol-3-ium-6-amine
IUPAC Name: 2,3-dimethyl-1,3-benzothiazol-3-ium-6-amine
SYSTEMATIC NAME: 2,3-dimethyl-1,3-benzothiazol-3-ium-6-amine
MOLECULAR FORMULA: C9H11N2S+
MOLECULAR WEIGHT: 179.26204
SMILES: CC1=[N+](C2=C(S1)C=C(C=C2)N)C
Structure:
CAS RN: 55263-71-3
CAS Name: acetic acid [3,4,5-triacetyloxy-6-(diphenylphosphinothio)-2-oxanyl]methyl ester
OPENEYE Name: (3,4,5-triacetoxy-6-diphenylphosphanylsulfanyl-tetrahydropyran-2-yl)methyl acetate
IUPAC Name: (3,4,5-triacetyloxy-6-diphenylphosphanylsulfanyloxan-2-yl)methyl acetate
SYSTEMATIC NAME: (3,4,5-triacetyloxy-6-diphenylphosphanylsulfanyl-oxan-2-yl)methyl ethanoate
MOLECULAR FORMULA: C26H29O9PS
MOLECULAR WEIGHT: 548.541821
SMILES: CC(=O)OCC1C(C(C(C(O1)SP(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C
Structure:
CAS RN: 17825-53-5
CAS Name: 1,2,3,4-tetraphenyl-7-bicyclo[2.2.1]hept-2-enone
OPENEYE Name: 1,2,3,4-tetraphenylbicyclo[2.2.1]hept-2-en-7-one
IUPAC Name: 1,2,3,4-tetraphenylbicyclo[2.2.1]hept-2-en-7-one
SYSTEMATIC NAME: 1,2,3,4-tetraphenylbicyclo[2.2.1]hept-2-en-7-one
MOLECULAR FORMULA: C31H24O
MOLECULAR WEIGHT: 412.52166
SMILES: C1CC2(C(=C(C1(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
Structure:
CAS RN: 1714-13-2
CAS Name: 2-phenyl-10H-anthracen-9-one
OPENEYE Name: 2-phenyl-10H-anthracen-9-one
IUPAC Name: 2-phenyl-10H-anthracen-9-one
SYSTEMATIC NAME: 2-phenyl-10H-anthracen-9-one
MOLECULAR FORMULA: C20H14O
MOLECULAR WEIGHT: 270.32456
SMILES: C1C2=C(C=C(C=C2)C3=CC=CC=C3)C(=O)C4=CC=CC=C41
Structure:
CAS RN: 20852-65-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C26H24O2
MOLECULAR WEIGHT: 368.46756
SMILES: C1CC2=C(C1)C3=C(C4=C2CCC4)C(=O)C5=C(C3=O)C6=C(CCC6)C7=C5CCC7
Structure:
CAS RN: 10369-89-8
CAS Name: 2-furancarboxylic acid 2-(diethylamino)ethyl ester
OPENEYE Name: 2-(diethylamino)ethyl furan-2-carboxylate
IUPAC Name: 2-(diethylamino)ethyl furan-2-carboxylate
SYSTEMATIC NAME: 2-(diethylamino)ethyl furan-2-carboxylate
MOLECULAR FORMULA: C11H17NO3
MOLECULAR WEIGHT: 211.25758
SMILES: CCN(CC)CCOC(=O)C1=CC=CO1
Structure:
CAS RN: 29099-08-9
CAS Name: 2-methyl-2-propanesulfinic acid
OPENEYE Name: 2-methylpropane-2-sulfinic acid
IUPAC Name: 2-methylpropane-2-sulfinic acid
SYSTEMATIC NAME: 2-methylpropane-2-sulfinic acid
MOLECULAR FORMULA: C4H10O2S
MOLECULAR WEIGHT: 122.186
SMILES: CC(C)(C)S(=O)O
Structure:
CAS RN: 281-36-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C6H9NO3
MOLECULAR WEIGHT: 143.14056
SMILES: C1C2OC3CN1CC(O2)O3
Structure:
CAS RN: 42592-37-0
CAS Name: N,N'-bis(1-hydroxy-2,2,6,6-tetramethyl-4-piperidinyl)ethane-1,2-diimine
OPENEYE Name: N,N'-bis(1-hydroxy-2,2,6,6-tetramethyl-4-piperidyl)ethane-1,2-diimine
IUPAC Name: N,N'-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)ethane-1,2-diimine
SYSTEMATIC NAME: N,N'-bis(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)ethane-1,2-diimine
MOLECULAR FORMULA: C20H38N4O2
MOLECULAR WEIGHT: 366.54132
SMILES: CC1(CC(CC(N1O)(C)C)N=CC=NC2CC(N(C(C2)(C)C)O)(C)C)C
Structure:
CAS RN: 13265-76-4
CAS Name: [4-(hydroxymethyl)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]methanol
OPENEYE Name: [4-(hydroxymethyl)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]methanol
IUPAC Name: [4-(hydroxymethyl)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]methanol
SYSTEMATIC NAME: [4-(hydroxymethyl)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]methanol
MOLECULAR FORMULA: C20H22O6
MOLECULAR WEIGHT: 358.38508
SMILES: C1=CC=C(C=C1)C2OC(C3C(O2)C(OC(O3)C4=CC=CC=C4)CO)CO
Structure:
CAS RN: 25312-65-6
CAS Name: 4-(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
OPENEYE Name: 4-(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
IUPAC Name: 4-(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
SYSTEMATIC NAME: 4-(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
MOLECULAR FORMULA: C24H40O2
MOLECULAR WEIGHT: 360.5732
SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C
Structure:
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