CAS RN: 51888-47-2
CAS Name: ammonia; azanide; cobalt(3+)
OPENEYE Name: cobaltic; ammonia; azanide
IUPAC Name: azane; azanide; cobalt(3+)
SYSTEMATIC NAME: azane; azanide; cobalt(3+)
MOLECULAR FORMULA: CoH15N6
MOLECULAR WEIGHT: 158.0925
SMILES: N.N.N.[NH2-].[NH2-].[NH2-].[Co+3]
Structure:
CAS RN: 76540-40-4
CAS Name: ammonia; azanide; cobalt(3+)
OPENEYE Name: cobaltic; ammonia; azanide
IUPAC Name: azane; azanide; cobalt(3+)
SYSTEMATIC NAME: azane; azanide; cobalt(3+)
MOLECULAR FORMULA: CoH15N6
MOLECULAR WEIGHT: 158.0925
SMILES: N.N.N.[NH2-].[NH2-].[NH2-].[Co+3]
Structure:
CAS RN: 64090-99-9
CAS Name: 3-(2-aminoethylthio)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
OPENEYE Name: 3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
IUPAC Name: 3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SYSTEMATIC NAME: 3-(2-azanylethylsulfanyl)-6-(1-hydroxyethyl)-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
MOLECULAR FORMULA: C11H16N2O4S
MOLECULAR WEIGHT: 272.32074
SMILES: CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN)O
Structure:
CAS RN: 39307-54-5
CAS Name: 2-(ethylamino)-2-thiophen-2-yl-1-cyclohexanone; 4-(2-fluorophenyl)-1,3,8-trimethyl-6H-pyrazolo[3,4-e][1,4]diazepin-7-one; hydrochloride
OPENEYE Name: 2-(ethylamino)-2-(2-thienyl)cyclohexanone; 4-(2-fluorophenyl)-1,3,8-trimethyl-6H-pyrazolo[3,4-e][1,4]diazepin-7-one; hydrochloride
IUPAC Name: 2-(ethylamino)-2-thiophen-2-ylcyclohexan-1-one; 4-(2-fluorophenyl)-1,3,8-trimethyl-6H-pyrazolo[3,4-e][1,4]diazepin-7-one; hydrochloride
SYSTEMATIC NAME: 2-(ethylamino)-2-thiophen-2-yl-cyclohexan-1-one; 4-(2-fluorophenyl)-1,3,8-trimethyl-6H-pyrazolo[3,4-e][1,4]diazepin-7-one; hydrochloride
MOLECULAR FORMULA: C27H33ClFN5O2S
MOLECULAR WEIGHT: 546.099623
SMILES: CCNC1(CCCCC1=O)C2=CC=CS2.CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C.Cl
Structure:
CAS RN: 64885-97-8
CAS Name: (2S)-2-[[(4S)-4-carboxy-4-[[(2S)-2-[hydroxy-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxy-1-oxopropyl]amino]-1-oxobutyl]amino]pentanedioic acid
OPENEYE Name: (2S)-2-[[(4S)-4-carboxy-4-[[(2S)-2-[hydroxy-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoyl]amino]butanoyl]amino]pentanedioic acid
IUPAC Name: (2S)-2-[[(4S)-4-carboxy-4-[[(2S)-2-[hydroxy-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoyl]amino]butanoyl]amino]pentanedioic acid
SYSTEMATIC NAME: (2S)-2-[[(4S)-5-oxidanyl-5-oxidanylidene-4-[[(2S)-2-[oxidanyl-[(2R,3S,4S)-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1H-pyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxypropanoyl]amino]pentanoyl]amino]pentanedioic acid
MOLECULAR FORMULA: C29H36N5O18P
MOLECULAR WEIGHT: 773.592601
SMILES: C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O
Structure:
CAS RN: 1948-56-7
CAS Name: 2-amino-2-propenoic acid
OPENEYE Name: 2-aminoprop-2-enoic acid
IUPAC Name: 2-aminoprop-2-enoic acid
SYSTEMATIC NAME: 2-azanylprop-2-enoic acid
MOLECULAR FORMULA: C3H5NO2
MOLECULAR WEIGHT: 87.0773
SMILES: C=C(C(=O)O)N
Structure:
CAS RN: 3810-71-7
CAS Name: 2-[1,8-dioxo-8-[2-(trimethylammonio)ethoxy]octoxy]ethyl-trimethylammonium diiodide
OPENEYE Name: trimethyl-[2-[8-oxo-8-[2-(trimethylammonio)ethoxy]octanoyl]oxyethyl]ammonium diiodide
IUPAC Name: trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium diiodide
SYSTEMATIC NAME: trimethyl-[2-[8-oxidanylidene-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium diiodide
MOLECULAR FORMULA: C18H38I2N2O4
MOLECULAR WEIGHT: 600.31426
SMILES: C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C.[I-].[I-]
Structure:
CAS RN: 38285-78-8
CAS Name: 3-[(3-imino-3-methoxypropyl)disulfanyl]propanimidic acid methyl ester
OPENEYE Name: methyl 3-[(3-imino-3-methoxy-propyl)disulfanyl]propanimidate
IUPAC Name: methyl 3-[(3-imino-3-methoxypropyl)disulfanyl]propanimidate
SYSTEMATIC NAME: methyl 3-[(3-azanylidene-3-methoxy-propyl)disulfanyl]propanimidate
MOLECULAR FORMULA: C8H16N2O2S2
MOLECULAR WEIGHT: 236.35484
SMILES: COC(=N)CCSSCCC(=N)OC
Structure:
CAS RN: 68140-58-9
CAS Name: (2S,3S)-3-[[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-2-oxiranecarboxylic acid
OPENEYE Name: (2S,3S)-3-[[(1S)-1-(4-guanidinobutylcarbamoyl)-3-methyl-butyl]carbamoyl]oxirane-2-carboxylic acid
IUPAC Name: (2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SYSTEMATIC NAME: (2S,3S)-3-[[(2S)-1-[4-[bis(azanyl)methylideneamino]butylamino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
MOLECULAR FORMULA: C15H27N5O5
MOLECULAR WEIGHT: 357.40538
SMILES: CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O
Structure:
CAS RN: 66701-25-5
CAS Name: (2S,3S)-3-[[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-2-oxiranecarboxylic acid
OPENEYE Name: (2S,3S)-3-[[(1S)-1-(4-guanidinobutylcarbamoyl)-3-methyl-butyl]carbamoyl]oxirane-2-carboxylic acid
IUPAC Name: (2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SYSTEMATIC NAME: (2S,3S)-3-[[(2S)-1-[4-[bis(azanyl)methylideneamino]butylamino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
MOLECULAR FORMULA: C15H27N5O5
MOLECULAR WEIGHT: 357.40538
SMILES: CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O
Structure:
CAS RN: 133059-99-1
CAS Name: N-ethyl-1,2-dimethyl-6-methylimino-N-phenyl-4-pyrimidinamine hydrochloride
OPENEYE Name: N-ethyl-1,2-dimethyl-6-methylimino-N-phenyl-pyrimidin-4-amine hydrochloride
IUPAC Name: N-ethyl-1,2-dimethyl-6-methylimino-N-phenylpyrimidin-4-amine hydrochloride
SYSTEMATIC NAME: N-ethyl-1,2-dimethyl-6-methylimino-N-phenyl-pyrimidin-4-amine hydrochloride
MOLECULAR FORMULA: C15H21ClN4
MOLECULAR WEIGHT: 292.80704
SMILES: CCN(C1=CC=CC=C1)C2=CC(=NC)N(C(=N2)C)C.Cl
Structure:
CAS RN: 73943-10-9
CAS Name: 6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
OPENEYE Name: 6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
IUPAC Name: 6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SYSTEMATIC NAME: 6-chloranyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
MOLECULAR FORMULA: C11H14ClN
MOLECULAR WEIGHT: 195.68856
SMILES: CN1CCC2=C(CC1)C(=CC=C2)Cl
Structure:
CAS RN: 58944-02-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H27NO2
MOLECULAR WEIGHT: 301.42318
SMILES: CC1[C@H]2CC3=C([C@@]1(CCN2C[C@H]4CCCO4)C)C=C(C=C3)O
Structure:
CAS RN: 86879-39-2
CAS Name: 2-(2-carboxyethyl)-4-methyl-5-propyl-3-furancarboxylic acid
OPENEYE Name: 2-(2-carboxyethyl)-4-methyl-5-propyl-furan-3-carboxylic acid
IUPAC Name: 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
SYSTEMATIC NAME: 2-(3-hydroxy-3-oxopropyl)-4-methyl-5-propyl-furan-3-carboxylic acid
MOLECULAR FORMULA: C12H16O5
MOLECULAR WEIGHT: 240.25244
SMILES: CCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C
Structure:
CAS RN: 86408-36-8
CAS Name: (2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxyb
OPENEYE Name: (2S,3R)-2-amino-N-[(1S)-3-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]-3-hydroxy-butanamide
IUPAC Name: (2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamid
SYSTEMATIC NAME: (2S,3R)-2-azanyl-N-[(2S)-4-azanyl-1-oxidanylidene-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-azanylethyl)-12-(2-methylpropyl)-3-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20-heptakis(oxidanylidene)-15-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl
MOLECULAR FORMULA: C43H74N14O11
MOLECULAR WEIGHT: 963.13486
SMILES: C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)CC(C)C)CC2=CC=CC=C2)CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)N)O
Structure:
CAS RN: 110590-64-2
CAS Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)pentanoic acid
OPENEYE Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoic acid
IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-[2-[[(2S,3S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid
MOLECULAR FORMULA: C26H42N8O8
MOLECULAR WEIGHT: 594.66048
SMILES: CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
Structure:
CAS RN: 120940-31-0
CAS Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)pentanoic acid
OPENEYE Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoic acid
IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-[2-[[(2S,3S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid
MOLECULAR FORMULA: C26H42N8O8
MOLECULAR WEIGHT: 594.66048
SMILES: CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
Structure:
CAS RN: 103412-42-6
CAS Name: (2R)-3-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-2-[[(2S)-2-amino-1-oxo-3-thiophen-2-ylpropyl]-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-thiophen-2-ylpr
OPENEYE Name: (2R)-3-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-2-[[(2S)-2-amino-3-(2-thienyl)propanoyl]-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-thienyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-pro
IUPAC Name: (2R)-3-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-hyd
SYSTEMATIC NAME: (2R)-3-[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonyl-2-[[(2S)-2-azanyl-3-thiophen-2-yl-propanoyl]-[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-thiophen-2-yl-propanoy
MOLECULAR FORMULA: C56H83N19O13S2
MOLECULAR WEIGHT: 1294.50772
SMILES: C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)C(=O)C(CCN=C(N)N)[C@@](C(=O)CNC(=O)[C@@H]2C[C@H](CN2)O)(C(=O)O)N(C(=O)[C@H](CC3=CC=CS3)N)C(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)N
Structure:
CAS RN: 54364-02-2
CAS Name: 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-6-yl]-2-amino-8-[(4-chlorophenyl)thio]-3H-purin-6-one
OPENEYE Name: 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-3H-purin-6-one
IUPAC Name: 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-3H-purin-6-one
SYSTEMATIC NAME: 9-[(4aR,6R,7R,7aS)-2,7-bis(oxidanyl)-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-azanyl-8-(4-chlorophenyl)sulfanyl-3H-purin-6-one
MOLECULAR FORMULA: C16H15ClN5O7PS
MOLECULAR WEIGHT: 487.811361
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)N=C(N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)O
Structure:
CAS RN: 117570-53-3
CAS Name: 2-(5,6-dimethyl-9-oxo-4-xanthenyl)acetic acid
OPENEYE Name: 2-(5,6-dimethyl-9-oxo-xanthen-4-yl)acetic acid
IUPAC Name: 2-(5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid
SYSTEMATIC NAME: 2-(5,6-dimethyl-9-oxidanylidene-xanthen-4-yl)ethanoic acid
MOLECULAR FORMULA: C17H14O4
MOLECULAR WEIGHT: 282.29066
SMILES: CC1=C(C2=C(C=C1)C(=O)C3=C(O2)C(=CC=C3)CC(=O)O)C
Structure:
CAS RN: 18125-49-0
CAS Name: 5-(hydroxymethyl)-1-methyl-2-phenyl-3-pyrazolone
OPENEYE Name: 5-(hydroxymethyl)-1-methyl-2-phenyl-pyrazol-3-one
IUPAC Name: 5-(hydroxymethyl)-1-methyl-2-phenylpyrazol-3-one
SYSTEMATIC NAME: 5-(hydroxymethyl)-1-methyl-2-phenyl-pyrazol-3-one
MOLECULAR FORMULA: C11H12N2O2
MOLECULAR WEIGHT: 204.22518
SMILES: CN1C(=CC(=O)N1C2=CC=CC=C2)CO
Structure:
CAS RN: 156660-44-5
CAS Name: (2S,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal
OPENEYE Name: (2S,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxy-hexanal
IUPAC Name: (2S,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal
SYSTEMATIC NAME: (2S,3R,4S,5R)-2-azanyl-3,4,5,6-tetrakis(oxidanyl)hexanal
MOLECULAR FORMULA: C6H13NO5
MOLECULAR WEIGHT: 179.17112
SMILES: C([C@H]([C@H]([C@@H]([C@@H](C=O)N)O)O)O)O
Structure:
CAS RN: 5671-92-1
CAS Name: (2S)-1-[[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-m
OPENEYE Name: (2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S,2S)-1-[(2-amino-2-oxo-ethyl)carbamoy
IUPAC Name: (2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methy
SYSTEMATIC NAME: (2S)-1-[[(4R,7S,10S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2S,3S)-1-[(2-az
MOLECULAR FORMULA: C41H63N11O12S2
MOLECULAR WEIGHT: 966.13542
SMILES: CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N)CC(=O)N)CO
Structure:
CAS RN: 550-21-0
CAS Name: (2S)-1-[[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-m
OPENEYE Name: (2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S,2S)-1-[(2-amino-2-oxo-ethyl)carbamoy
IUPAC Name: (2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methy
SYSTEMATIC NAME: (2S)-1-[[(4R,7S,10S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2S,3S)-1-[(2-az
MOLECULAR FORMULA: C41H63N11O12S2
MOLECULAR WEIGHT: 966.13542
SMILES: CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N)CC(=O)N)CO
Structure:
CAS RN: 153049-49-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C52H67N7O10
MOLECULAR WEIGHT: 950.12928
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C3C4=CC=CC=C4CCC5=CC=CC=C35)NC(=O)C
Structure:
CAS RN: 134431-49-5
CAS Name: methanesulfonic acid; nitric acid 2-[[(cyanoamino)-(3-pyridinyl)methylidene]amino]ethyl ester
OPENEYE Name: 2-[[(cyanoamino)-(3-pyridyl)methylene]amino]ethyl nitrate; methanesulfonic acid
IUPAC Name: 2-[[(cyanoamino)-pyridin-3-ylmethylidene]amino]ethyl nitrate; methanesulfonic acid
SYSTEMATIC NAME: 2-[[(cyanoamino)-pyridin-3-yl-methylidene]amino]ethyl nitrate; methanesulfonic acid
MOLECULAR FORMULA: C10H13N5O6S
MOLECULAR WEIGHT: 331.30512
SMILES: CS(=O)(=O)O.C1=CC(=CN=C1)C(=NCCO[N+](=O)[O-])NC#N
Structure:
CAS RN: 10043-83-1
CAS Name: magnesium hydrogen phosphate
OPENEYE Name: magnesium hydrogen phosphate
IUPAC Name: magnesium hydrogen phosphate
SYSTEMATIC NAME: magnesium hydrogen phosphate
MOLECULAR FORMULA: HMgO4P
MOLECULAR WEIGHT: 120.284301
SMILES: OP(=O)([O-])[O-].[Mg+2]
Structure:
CAS RN: 7757-86-0
CAS Name: magnesium hydrogen phosphate
OPENEYE Name: magnesium hydrogen phosphate
IUPAC Name: magnesium hydrogen phosphate
SYSTEMATIC NAME: magnesium hydrogen phosphate
MOLECULAR FORMULA: HMgO4P
MOLECULAR WEIGHT: 120.284301
SMILES: OP(=O)([O-])[O-].[Mg+2]
Structure:
CAS RN: 10124-31-9
CAS Name: ammonia; phosphoric acid
OPENEYE Name: ammonia; phosphoric acid
IUPAC Name: azane; phosphoric acid
SYSTEMATIC NAME: azane; phosphoric acid
MOLECULAR FORMULA: H6NO4P
MOLECULAR WEIGHT: 115.025701
SMILES: N.OP(=O)(O)O
Structure:
CAS RN: 124673-86-5
CAS Name: ammonia; phosphoric acid
OPENEYE Name: ammonia; phosphoric acid
IUPAC Name: azane; phosphoric acid
SYSTEMATIC NAME: azane; phosphoric acid
MOLECULAR FORMULA: H6NO4P
MOLECULAR WEIGHT: 115.025701
SMILES: N.OP(=O)(O)O
Structure:
CAS RN: 5502-96-5
CAS Name: 1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxy-2-oxolanyl]-3-pyridin-1-iumcarboxylic acid
OPENEYE Name: 1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid
IUPAC Name: 1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid
SYSTEMATIC NAME: 1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
MOLECULAR FORMULA: C21H28N6O18P3+
MOLECULAR WEIGHT: 745.397703
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)O
Structure:
CAS RN: 5502-96-5
CAS Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carboxy-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methyl phosphate
OPENEYE Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
IUPAC Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SYSTEMATIC NAME: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate
MOLECULAR FORMULA: C21H27N6O18P3
MOLECULAR WEIGHT: 744.389763
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)O
Structure:
CAS RN: 4682-70-6
CAS Name: (8R,9S,10R,13S,14S,17S)-17-(2-hydroxy-1-oxoethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
OPENEYE Name: (8R,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
IUPAC Name: (8R,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (8R,9S,10R,13S,14S,17S)-13-methyl-17-(2-oxidanylethanoyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C20H28O3
MOLECULAR WEIGHT: 316.43452
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@H]34
Structure:
CAS RN: 51827-01-1
CAS Name: (2S)-2-[[(3S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-oxo-2-[[1-oxo-2-[[oxo-[(2S)-5-oxo-2-pyrrolidinyl]methyl]amino]ethyl]amino]hexyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amin
OPENEYE Name: (2S)-2-[[(3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-p
IUPAC Name: (2S)-2-[[(3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]ami
SYSTEMATIC NAME: (2S)-2-[[(3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-azanyl-2-[2-[[(2S)-5-oxidanylidenepyrrolidin-2-yl]carbonylamino]ethanoylamino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-me
MOLECULAR FORMULA: C47H73N13O10
MOLECULAR WEIGHT: 980.16362
SMILES: CC[C@H](C)C(C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]4CCC(=O)N4
Structure:
CAS RN: 122063-01-8
CAS Name: (3S)-3-amino-4-[[(2S)-1-[[1-[[(2S)-1-[[3-[[1-[[(2S)-1-amino-4-(methylthio)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxob
OPENEYE Name: (3S)-3-amino-4-[[(1S)-2-[[1-benzyl-2-[[(1S)-1-[[3-[[1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-3-oxo-propyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid
IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[1-[[(2S)-1-[[3-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-ox
SYSTEMATIC NAME: (3S)-3-azanyl-4-[[(2S)-1-[[1-[[(2S)-1-[[3-[[1-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanylidene-propyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-
MOLECULAR FORMULA: C35H56N8O10S
MOLECULAR WEIGHT: 780.93174
SMILES: CC(C)CC(C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CCNC(=O)[C@H](C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N
Structure:
CAS RN: 636-58-8
CAS Name: (2S)-2-amino-5-[[(1R)-1-carboxy-2-mercaptoethyl]amino]-5-oxopentanoic acid
OPENEYE Name: (2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanyl-ethyl]amino]-5-oxo-pentanoic acid
IUPAC Name: (2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-5-oxidanylidene-5-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]pentanoic acid
MOLECULAR FORMULA: C8H14N2O5S
MOLECULAR WEIGHT: 250.27216
SMILES: C(CC(=O)N[C@@H](CS)C(=O)O)[C@@H](C(=O)O)N
Structure:
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