CAS RN: 601-34-3
CAS Name: hexadecanoic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester
OPENEYE Name: [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
IUPAC Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
SYSTEMATIC NAME: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
MOLECULAR FORMULA: C43H76O2
MOLECULAR WEIGHT: 625.06234
SMILES: CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
Structure:
CAS RN: 38029-99-1
CAS Name: 2-chloro-N,N-diethyl-3-pyridinecarboxamide
OPENEYE Name: 2-chloro-N,N-diethyl-pyridine-3-carboxamide
IUPAC Name: 2-chloro-N,N-diethylpyridine-3-carboxamide
SYSTEMATIC NAME: 2-chloranyl-N,N-diethyl-pyridine-3-carboxamide
MOLECULAR FORMULA: C10H13ClN2O
MOLECULAR WEIGHT: 212.67602
SMILES: CCN(CC)C(=O)C1=C(N=CC=C1)Cl
Structure:
CAS RN: 845-10-3
CAS Name: sodium 2-[4-(dimethylamino)phenyl]azobenzoate
OPENEYE Name: sodium 2-[4-(dimethylamino)phenyl]azobenzoate
IUPAC Name: sodium 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SYSTEMATIC NAME: sodium 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
MOLECULAR FORMULA: C15H14N3NaO2
MOLECULAR WEIGHT: 291.28033
SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)[O-].[Na+]
Structure:
CAS RN: 697-44-9
CAS Name: 3,5-dimethyl-2H-1,2,6-thiadiazine 1,1-dioxide
OPENEYE Name: 3,5-dimethyl-2H-1,2,6-thiadiazine 1,1-dioxide
IUPAC Name: 3,5-dimethyl-2H-1,2,6-thiadiazine 1,1-dioxide
SYSTEMATIC NAME: 3,5-dimethyl-2H-1,2,6-thiadiazine 1,1-dioxide
MOLECULAR FORMULA: C5H8N2O2S
MOLECULAR WEIGHT: 160.19422
SMILES: CC1=CC(=NS(=O)(=O)N1)C
Structure:
CAS RN: 5435-34-7
CAS Name: 4-[(2,4-dinitrophenyl)hydrazo]-4-oxo-2-butenoic acid
OPENEYE Name: 4-[2-(2,4-dinitrophenyl)hydrazino]-4-oxo-but-2-enoic acid
IUPAC Name: 4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoic acid
SYSTEMATIC NAME: 4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxidanylidene-but-2-enoic acid
MOLECULAR FORMULA: C10H8N4O7
MOLECULAR WEIGHT: 296.19312
SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NNC(=O)C=CC(=O)O
Structure:
CAS RN: 66332-77-2
CAS Name: 2-[4-(2-methylpropyl)phenyl]propanoic acid (2-methoxyphenyl) ester
OPENEYE Name: (2-methoxyphenyl) 2-(4-isobutylphenyl)propanoate
IUPAC Name: (2-methoxyphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
SYSTEMATIC NAME: (2-methoxyphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
MOLECULAR FORMULA: C20H24O3
MOLECULAR WEIGHT: 312.40276
SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC2=CC=CC=C2OC
Structure:
CAS RN: 97461-81-9
CAS Name: 2-[[2-[[2-[(2-amino-1-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]butanedioic acid
OPENEYE Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-5-guanidino-pentanoyl]amino]acetyl]amino]butanedioic acid
IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
SYSTEMATIC NAME: 2-[2-[[2-(2-azanylethanoylamino)-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]butanedioic acid
MOLECULAR FORMULA: C14H25N7O7
MOLECULAR WEIGHT: 403.391
SMILES: C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)NC(=O)CN)CN=C(N)N
Structure:
CAS RN: 39204-48-3
CAS Name: 2-(azidomethyl)pyrazine
OPENEYE Name: 2-(azidomethyl)pyrazine
IUPAC Name: 2-(azidomethyl)pyrazine
SYSTEMATIC NAME: 2-(azidomethyl)pyrazine
MOLECULAR FORMULA: C5H5N5
MOLECULAR WEIGHT: 135.1267
SMILES: C1=CN=C(C=N1)CN=[N+]=[N-]
Structure:
CAS RN: 102813-98-9
CAS Name: 4-amino-2-[[2-[[2-[(2-amino-3-methyl-1-oxobutyl)amino]-3-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-oxobutanoic acid
OPENEYE Name: 4-amino-2-[[2-[[2-[(2-amino-3-methyl-butanoyl)amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-butanoic acid
IUPAC Name: 4-amino-2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
SYSTEMATIC NAME: 4-azanyl-2-[[2-[[2-[(2-azanyl-3-methyl-butanoyl)amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxidanylidene-butanoic acid
MOLECULAR FORMULA: C21H35N7O6
MOLECULAR WEIGHT: 481.5459
SMILES: CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(C(C)C)N
Structure:
CAS RN: 10387-40-3
CAS Name: potassium ethanethioate
OPENEYE Name: potassium ethanethioate
IUPAC Name: potassium ethanethioate
SYSTEMATIC NAME: potassium ethanethioate
MOLECULAR FORMULA: C2H3KOS
MOLECULAR WEIGHT: 114.20792
SMILES: CC(=O)[S-].[K+]
Structure:
CAS RN: 6046-42-0
CAS Name: 4-quinolinesulfonic acid
OPENEYE Name: quinoline-4-sulfonic acid
IUPAC Name: quinoline-4-sulfonic acid
SYSTEMATIC NAME: quinoline-4-sulfonic acid
MOLECULAR FORMULA: C9H7NO3S
MOLECULAR WEIGHT: 209.22178
SMILES: C1=CC=C2C(=C1)C(=CC=N2)S(=O)(=O)O
Structure:
CAS RN: 59080-45-4
CAS Name: 2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
OPENEYE Name: 2-hexoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
IUPAC Name: 2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
SYSTEMATIC NAME: 2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
MOLECULAR FORMULA: C12H24O6
MOLECULAR WEIGHT: 264.31536
SMILES: CCCCCCOC1C(C(C(C(O1)CO)O)O)O
Structure:
CAS RN: 157606-35-4
CAS Name: 2-hydroxy-3-[7-hydroxy-4-[4-[4-hydroxy-2-[1-hydroxy-3-(9-methyl-5,11-dioxaspiro[5.5]undecan-10-yl)butyl]-3-methylene-2'-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]yl]but-3-en-2-yl]-2-methyl-5,11-dioxaspiro[5.5]undec-1-en-10-yl]-2-methyl
OPENEYE Name: 9-anthrylmethyl 2-hydroxy-3-[7-hydroxy-4-[3-[4-hydroxy-2-[1-hydroxy-3-(9-methyl-5,11-dioxaspiro[5.5]undecan-10-yl)butyl]-3-methylene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-allyl]-2-methyl-5,11-dioxaspiro[5.5
IUPAC Name: anthracen-9-ylmethyl 2-hydroxy-3-[7-hydroxy-4-[4-[4-hydroxy-2-[1-hydroxy-3-(9-methyl-5,11-dioxaspiro[5.5]undecan-10-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-2-methyl-5,11-dioxaspiro[5.5]und
SYSTEMATIC NAME: anthracen-9-ylmethyl 2-methyl-3-[2-methyl-4-[4-[2-[3-(9-methyl-5,11-dioxaspiro[5.5]undecan-10-yl)-1-oxidanyl-butyl]-3-methylidene-4-oxidanyl-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-7-oxidanyl-5,11-dioxaspiro[5.5
MOLECULAR FORMULA: C59H78O13
MOLECULAR WEIGHT: 995.24282
SMILES: CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)OCC8=C9C=CC=CC9=CC1=CC=CC=C18)O)O)C)O)O
Structure:
CAS RN: 53515-23-4
CAS Name: 3-bromo-4-(4-methylphenyl)-4-oxobutanoic acid
OPENEYE Name: 3-bromo-4-oxo-4-(p-tolyl)butanoic acid
IUPAC Name: 3-bromo-4-(4-methylphenyl)-4-oxobutanoic acid
SYSTEMATIC NAME: 3-bromanyl-4-(4-methylphenyl)-4-oxidanylidene-butanoic acid
MOLECULAR FORMULA: C11H11BrO3
MOLECULAR WEIGHT: 271.10724
SMILES: CC1=CC=C(C=C1)C(=O)C(CC(=O)O)Br
Structure:
CAS RN: 219862-14-3
CAS Name: N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamic acid tert-butyl ester
OPENEYE Name: tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate
IUPAC Name: tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate
SYSTEMATIC NAME: tert-butyl N-(1,2,3,4-tetrahydroquinolin-3-yl)carbamate
MOLECULAR FORMULA: C14H20N2O2
MOLECULAR WEIGHT: 248.3208
SMILES: CC(C)(C)OC(=O)NC1CC2=CC=CC=C2NC1
Structure:
CAS RN: 5512-76-5
CAS Name: N-(4-cyanophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)thio]acetamide
OPENEYE Name: N-(4-cyanophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
IUPAC Name: N-(4-cyanophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SYSTEMATIC NAME: N-(4-cyanophenyl)-2-[(6-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanamide
MOLECULAR FORMULA: C13H10N4O2S
MOLECULAR WEIGHT: 286.3091
SMILES: C1=CC(=CC=C1C#N)NC(=O)CSC2=NC=CC(=O)N2
Structure:
CAS RN: 61450-21-3
CAS Name: 5-oxo-2-pyrrolidinecarboxylic acid butyl ester
OPENEYE Name: butyl 5-oxopyrrolidine-2-carboxylate
IUPAC Name: butyl 5-oxopyrrolidine-2-carboxylate
SYSTEMATIC NAME: butyl 5-oxidanylidenepyrrolidine-2-carboxylate
MOLECULAR FORMULA: C9H15NO3
MOLECULAR WEIGHT: 185.2203
SMILES: CCCCOC(=O)C1CCC(=O)N1
Structure:
CAS RN: 84522-14-5
CAS Name: 2-chloroacetic acid [3-[anilino(oxo)methyl]-2-naphthalenyl] ester
OPENEYE Name: [3-(phenylcarbamoyl)-2-naphthyl] 2-chloroacetate
IUPAC Name: [3-(phenylcarbamoyl)naphthalen-2-yl] 2-chloroacetate
SYSTEMATIC NAME: [3-(phenylcarbamoyl)naphthalen-2-yl] 2-chloranylethanoate
MOLECULAR FORMULA: C19H14ClNO3
MOLECULAR WEIGHT: 339.77236
SMILES: C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C=C2OC(=O)CCl
Structure:
CAS RN: 83948-53-2
CAS Name: N-(3-bromopropyl)carbamic acid tert-butyl ester
OPENEYE Name: tert-butyl N-(3-bromopropyl)carbamate
IUPAC Name: tert-butyl N-(3-bromopropyl)carbamate
SYSTEMATIC NAME: tert-butyl N-(3-bromanylpropyl)carbamate
MOLECULAR FORMULA: C8H16BrNO2
MOLECULAR WEIGHT: 238.12214
SMILES: CC(C)(C)OC(=O)NCCCBr
Structure:
CAS RN: 811-51-8
CAS Name: sodium ethanethiolate
OPENEYE Name: sodium ethanethiolate
IUPAC Name: sodium ethanethiolate
SYSTEMATIC NAME: sodium ethanethiolate
MOLECULAR FORMULA: C2H5NaS
MOLECULAR WEIGHT: 84.11587
SMILES: CC[S-].[Na+]
Structure:
CAS RN: 821-48-7
CAS Name: bis(2-chloroethyl)ammonium
OPENEYE Name: bis(2-chloroethyl)ammonium
IUPAC Name: bis(2-chloroethyl)azanium
SYSTEMATIC NAME: bis(2-chloroethyl)azanium
MOLECULAR FORMULA: C4H10Cl2N+
MOLECULAR WEIGHT: 143.0349
SMILES: C(CCl)[NH2+]CCCl
Structure:
CAS RN: 46496-80-4
CAS Name: 2-[oxo(thiophen-2-yl)methyl]benzoate
OPENEYE Name: 2-(thiophene-2-carbonyl)benzoate
IUPAC Name: 2-(thiophene-2-carbonyl)benzoate
SYSTEMATIC NAME: 2-thiophen-2-ylcarbonylbenzoate
MOLECULAR FORMULA: C12H7O3S-
MOLECULAR WEIGHT: 231.24718
SMILES: C1=CC=C(C(=C1)C(=O)C2=CC=CS2)C(=O)[O-]
Structure:
CAS RN: 1002-62-6
CAS Name: sodium decanoate
OPENEYE Name: sodium decanoate
IUPAC Name: sodium decanoate
SYSTEMATIC NAME: sodium decanoate
MOLECULAR FORMULA: C10H19NaO2
MOLECULAR WEIGHT: 194.24643
SMILES: CCCCCCCCCC(=O)[O-].[Na+]
Structure:
CAS RN: 78797-11-2
CAS Name: 6-[(carbamothioylhydrazinylidene)methyl]-2-pyridinecarbothioamide
OPENEYE Name: 6-[(carbamothioylhydrazono)methyl]pyridine-2-carbothioamide
IUPAC Name: 6-[(carbamothioylhydrazinylidene)methyl]pyridine-2-carbothioamide
SYSTEMATIC NAME: 6-[(carbamothioylhydrazinylidene)methyl]pyridine-2-carbothioamide
MOLECULAR FORMULA: C8H9N5S2
MOLECULAR WEIGHT: 239.32056
SMILES: C1=CC(=NC(=C1)C(=S)N)C=NNC(=S)N
Structure:
CAS RN: 65331-21-7
CAS Name: 4-[4-(dimethylamino)phenyl]-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione
OPENEYE Name: 4-[4-(dimethylamino)phenyl]-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione
IUPAC Name: 4-[4-(dimethylamino)phenyl]-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione
SYSTEMATIC NAME: 4-[4-(dimethylamino)phenyl]-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione
MOLECULAR FORMULA: C16H21N3S
MOLECULAR WEIGHT: 287.42304
SMILES: CN(C)C1=CC=C(C=C1)C2C3=C(CCCC3)NC(=S)N2
Structure:
CAS RN: 186497-67-6
CAS Name: (4-propoxyphenyl)boronic acid
OPENEYE Name: (4-propoxyphenyl)boronic acid
IUPAC Name: (4-propoxyphenyl)boronic acid
SYSTEMATIC NAME: (4-propoxyphenyl)boronic acid
MOLECULAR FORMULA: C9H13BO3
MOLECULAR WEIGHT: 180.00872
SMILES: B(C1=CC=C(C=C1)OCCC)(O)O
Structure:
CAS RN: 17556-18-2
CAS Name: 6-chloro-3,4-dihydro-1H-naphthalen-2-one
OPENEYE Name: 6-chlorotetralin-2-one
IUPAC Name: 6-chloro-3,4-dihydro-1H-naphthalen-2-one
SYSTEMATIC NAME: 6-chloranyl-3,4-dihydro-1H-naphthalen-2-one
MOLECULAR FORMULA: C10H9ClO
MOLECULAR WEIGHT: 180.63086
SMILES: C1CC2=C(CC1=O)C=CC(=C2)Cl
Structure:
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