CAS RN: 74816-22-1
CAS Name: (3S,4S)-3,4-dihydroxy-11-methyl-3,4,15,16-tetrahydrocyclopenta[a]phenanthren-17-one
OPENEYE Name: (3S,4S)-3,4-dihydroxy-11-methyl-3,4,15,16-tetrahydrocyclopenta[a]phenanthren-17-one
IUPAC Name: (3S,4S)-3,4-dihydroxy-11-methyl-3,4,15,16-tetrahydrocyclopenta[a]phenanthren-17-one
SYSTEMATIC NAME: (3S,4S)-11-methyl-3,4-bis(oxidanyl)-3,4,15,16-tetrahydrocyclopenta[a]phenanthren-17-one
MOLECULAR FORMULA: C18H16O3
MOLECULAR WEIGHT: 280.31784
SMILES: CC1=C2C3=C(C=CC2=C4CCC(=O)C4=C1)[C@@H]([C@H](C=C3)O)O
Structure:
CAS RN: 76330-16-0
CAS Name: [amino-(4-hydroxyphenyl)-phosphonomethyl]phosphonic acid
OPENEYE Name: [amino-(4-hydroxyphenyl)-phosphono-methyl]phosphonic acid
IUPAC Name: [amino-(4-hydroxyphenyl)-phosphonomethyl]phosphonic acid
SYSTEMATIC NAME: [azanyl-(4-hydroxyphenyl)-phosphono-methyl]phosphonic acid
MOLECULAR FORMULA: C7H11NO7P2
MOLECULAR WEIGHT: 283.112262
SMILES: C1=CC(=CC=C1C(N)(P(=O)(O)O)P(=O)(O)O)O
Structure:
CAS RN: 73243-10-4
CAS Name: (2R)-2-amino-3-[(4-hydroxyphenyl)thio]propanoic acid
OPENEYE Name: (2R)-2-amino-3-(4-hydroxyphenyl)sulfanyl-propanoic acid
IUPAC Name: (2R)-2-amino-3-(4-hydroxyphenyl)sulfanylpropanoic acid
SYSTEMATIC NAME: (2R)-2-azanyl-3-(4-hydroxyphenyl)sulfanyl-propanoic acid
MOLECULAR FORMULA: C9H11NO3S
MOLECULAR WEIGHT: 213.25354
SMILES: C1=CC(=CC=C1O)SC[C@@H](C(=O)O)N
Structure:
CAS RN: 73237-82-8
CAS Name: 1-(2-chloroethyl)-1-nitroso-3-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]urea
OPENEYE Name: 1-(2-chloroethyl)-1-nitroso-3-[(1S,2S,3R)-2,3,4-trihydroxy-1-[(1R)-1-hydroxy-2-oxo-ethyl]butyl]urea
IUPAC Name: 1-(2-chloroethyl)-1-nitroso-3-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]urea
SYSTEMATIC NAME: 1-(2-chloroethyl)-1-nitroso-3-[(2R,3S,4S,5R)-2,4,5,6-tetrakis(oxidanyl)-1-oxidanylidene-hexan-3-yl]urea
MOLECULAR FORMULA: C9H16ClN3O7
MOLECULAR WEIGHT: 313.69224
SMILES: C(CCl)N(C(=O)N[C@H]([C@H](C=O)O)[C@@H]([C@@H](CO)O)O)N=O
Structure:
CAS RN: 71861-76-2
CAS Name: 1-acetyl-5-fluoro-3-[(2-methylphenyl)-oxomethyl]pyrimidine-2,4-dione
OPENEYE Name: 1-acetyl-5-fluoro-3-(2-methylbenzoyl)pyrimidine-2,4-dione
IUPAC Name: 1-acetyl-5-fluoro-3-(2-methylbenzoyl)pyrimidine-2,4-dione
SYSTEMATIC NAME: 1-ethanoyl-5-fluoranyl-3-(2-methylphenyl)carbonyl-pyrimidine-2,4-dione
MOLECULAR FORMULA: C14H11FN2O4
MOLECULAR WEIGHT: 290.246543
SMILES: CC1=CC=CC=C1C(=O)N2C(=O)C(=CN(C2=O)C(=O)C)F
Structure:
CAS RN: 73143-98-3
CAS Name: (methyldisulfanyl)formic acid (4-nitrophenyl) ester
OPENEYE Name: (4-nitrophenyl) (methyldisulfanyl)formate
IUPAC Name: (4-nitrophenyl) (methyldisulfanyl)formate
SYSTEMATIC NAME: (4-nitrophenyl) (methyldisulfanyl)methanoate
MOLECULAR FORMULA: C8H7NO4S2
MOLECULAR WEIGHT: 245.27548
SMILES: CSSC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
Structure:
CAS RN: 71850-77-6
CAS Name: 1-tert-butyl-3,5-dimethyl-2,4-dinitrobenzene
OPENEYE Name: 1-tert-butyl-3,5-dimethyl-2,4-dinitro-benzene
IUPAC Name: 1-tert-butyl-3,5-dimethyl-2,4-dinitrobenzene
SYSTEMATIC NAME: 1-tert-butyl-3,5-dimethyl-2,4-dinitro-benzene
MOLECULAR FORMULA: C12H16N2O4
MOLECULAR WEIGHT: 252.26644
SMILES: CC1=CC(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C(C)(C)C
Structure:
CAS RN: 94594-30-6
CAS Name: 1-tert-butyl-3,5-dimethyl-2,4-dinitrobenzene
OPENEYE Name: 1-tert-butyl-3,5-dimethyl-2,4-dinitro-benzene
IUPAC Name: 1-tert-butyl-3,5-dimethyl-2,4-dinitrobenzene
SYSTEMATIC NAME: 1-tert-butyl-3,5-dimethyl-2,4-dinitro-benzene
MOLECULAR FORMULA: C12H16N2O4
MOLECULAR WEIGHT: 252.26644
SMILES: CC1=CC(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C(C)(C)C
Structure:
CAS RN: 71806-55-8
CAS Name: (2S,8R)-2-chloro-5-imino-2,3-dihydro-1H-pyrrolizin-8-ol
OPENEYE Name: (2S,8R)-2-chloro-5-imino-2,3-dihydro-1H-pyrrolizin-8-ol
IUPAC Name: (2S,8R)-2-chloro-5-imino-2,3-dihydro-1H-pyrrolizin-8-ol
SYSTEMATIC NAME: (2S,8R)-5-azanylidene-2-chloranyl-2,3-dihydro-1H-pyrrolizin-8-ol
MOLECULAR FORMULA: C7H9ClN2O
MOLECULAR WEIGHT: 172.61216
SMILES: C1[C@@H](CN2[C@@]1(C=CC2=N)O)Cl
Structure:
CAS RN: 71787-59-2
CAS Name: [2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyphenoxy]ethoxy]ethoxy]phenoxy]-methylphosphinic acid
OPENEYE Name: [2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyphenoxy]ethoxy]ethoxy]phenoxy]-methyl-phosphinic acid
IUPAC Name: [2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyphenoxy]ethoxy]ethoxy]phenoxy]-methylphosphinic acid
SYSTEMATIC NAME: methyl-[2-[2-[2-[2-[methyl(oxidanyl)phosphoryl]oxyphenoxy]ethoxy]ethoxy]phenoxy]phosphinic acid
MOLECULAR FORMULA: C18H24O9P2
MOLECULAR WEIGHT: 446.325282
SMILES: CP(=O)(O)OC1=CC=CC=C1OCCOCCOC2=CC=CC=C2OP(=O)(C)O
Structure:
CAS RN: 71779-20-9
CAS Name: (2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[[2-(ethylamino)-2-oxoethyl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-
OPENEYE Name: (2S)-N-[(1S)-2-[[(1S)-2-[[2-[[(1S)-2-[[(1R)-1-[[(1S)-1-[[(1S)-1-[(2S)-2-[[2-(ethylamino)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ami
IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[2-(ethylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydro
SYSTEMATIC NAME: (2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[(2S)-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-meth
MOLECULAR FORMULA: C61H87N17O13
MOLECULAR WEIGHT: 1266.44958
SMILES: CCC(C)[C@H](C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CN5C=CN=C5)NC(=O)[C@@H]6CCC(=O)N6
Structure:
CAS RN: 71774-49-7
CAS Name: (2S,8S)-2-chloro-5-imino-2,3-dihydro-1H-pyrrolizin-8-ol
OPENEYE Name: (2S,8S)-2-chloro-5-imino-2,3-dihydro-1H-pyrrolizin-8-ol
IUPAC Name: (2S,8S)-2-chloro-5-imino-2,3-dihydro-1H-pyrrolizin-8-ol
SYSTEMATIC NAME: (2S,8S)-5-azanylidene-2-chloranyl-2,3-dihydro-1H-pyrrolizin-8-ol
MOLECULAR FORMULA: C7H9ClN2O
MOLECULAR WEIGHT: 172.61216
SMILES: C1[C@@H](CN2[C@]1(C=CC2=N)O)Cl
Structure:
CAS RN: 744156-62-5
CAS Name: (2R)-2-[(1R)-2-oxo-1-(6-oxo-3H-purin-9-yl)ethoxy]propanal
OPENEYE Name: (2R)-2-[(1R)-2-oxo-1-(6-oxo-3H-purin-9-yl)ethoxy]propanal
IUPAC Name: (2R)-2-[(1R)-2-oxo-1-(6-oxo-3H-purin-9-yl)ethoxy]propanal
SYSTEMATIC NAME: (2R)-2-[(1R)-2-oxidanylidene-1-(6-oxidanylidene-3H-purin-9-yl)ethoxy]propanal
MOLECULAR FORMULA: C10H10N4O4
MOLECULAR WEIGHT: 250.2108
SMILES: C[C@H](C=O)O[C@H](C=O)N1C=NC2=C1NC=NC2=O
Structure:
CAS RN: 71567-77-6
CAS Name: (4R)-4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-4,9-dihydro-1H-benzo[f]isobenzofuran-3-one
OPENEYE Name: (4R)-4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-4,9-dihydro-1H-benzo[f]isobenzofuran-3-one
IUPAC Name: (4R)-4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one
SYSTEMATIC NAME: (4R)-4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one
MOLECULAR FORMULA: C21H18O6
MOLECULAR WEIGHT: 366.36402
SMILES: COC1=C(C2=C(CC3=C([C@@H]2C4=CC5=C(C=C4)OCO5)C(=O)OC3)C=C1)OC
Structure:
CAS RN: 71472-94-1
CAS Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-amino-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
OPENEYE Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5R)-6-amino-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-amino-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SYSTEMATIC NAME: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-azanyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
MOLECULAR FORMULA: C27H47NO
MOLECULAR WEIGHT: 401.66818
SMILES: C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CN
Structure:
CAS RN: 7424-74-0
CAS Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-amino-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
OPENEYE Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5R)-6-amino-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-amino-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SYSTEMATIC NAME: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-azanyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
MOLECULAR FORMULA: C27H47NO
MOLECULAR WEIGHT: 401.66818
SMILES: C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CN
Structure:
CAS RN: 75912-03-7
CAS Name: (1S,2S)-1,2-dihydrobenzo[c]phenanthrene-1,2-diol
OPENEYE Name: (1S,2S)-1,2-dihydrobenzo[c]phenanthrene-1,2-diol
IUPAC Name: (1S,2S)-1,2-dihydrobenzo[c]phenanthrene-1,2-diol
SYSTEMATIC NAME: (1S,2S)-1,2-dihydrobenzo[c]phenanthrene-1,2-diol
MOLECULAR FORMULA: C18H14O2
MOLECULAR WEIGHT: 262.30256
SMILES: C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C[C@@H]([C@H]4O)O)C=C3
Structure:
CAS RN: 7423-96-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C28H36N4O4
MOLECULAR WEIGHT: 492.60984
SMILES: C1CCN2CCCNC(=O)C[C@@H](C3=CC4=C(C=C3)O[C@H]([C@@H]4C2=O)C5=CC=C(C=C5)O)NCCCNC1
Structure:
CAS RN: 6374-85-2
CAS Name: N-[6-[[oxo(3-pyridinyl)methyl]amino]hexyl]-3-pyridinecarboxamide
OPENEYE Name: N-[6-(pyridine-3-carbonylamino)hexyl]pyridine-3-carboxamide
IUPAC Name: N-[6-(pyridine-3-carbonylamino)hexyl]pyridine-3-carboxamide
SYSTEMATIC NAME: N-[6-(pyridin-3-ylcarbonylamino)hexyl]pyridine-3-carboxamide
MOLECULAR FORMULA: C18H22N4O2
MOLECULAR WEIGHT: 326.39288
SMILES: C1=CC(=CN=C1)C(=O)NCCCCCCNC(=O)C2=CN=CC=C2
Structure:
CAS RN: 57282-57-2
CAS Name: 3-ethyl-2-[3-(1-ethyl-2-quinolin-1-iumyl)prop-2-enylidene]-1,3-benzoxazole iodide
OPENEYE Name: 3-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
IUPAC Name: 3-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
SYSTEMATIC NAME: 3-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
MOLECULAR FORMULA: C23H23IN2O
MOLECULAR WEIGHT: 470.34599
SMILES: CCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4C=C3)CC.[I-]
Structure:
CAS RN: 72800-72-7
CAS Name: (3R)-8-[(2R,3S)-3-heptyl-2-oxiranyl]-3-oct-1-en-4,6-diynol
OPENEYE Name: (3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol
IUPAC Name: (3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol
SYSTEMATIC NAME: (3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol
MOLECULAR FORMULA: C17H24O2
MOLECULAR WEIGHT: 260.37126
SMILES: CCCCCCC[C@H]1[C@H](O1)CC#CC#C[C@@H](C=C)O
Structure:
CAS RN: 75501-09-6
CAS Name: (3R)-8-[(2R,3S)-3-heptyl-2-oxiranyl]-3-oct-1-en-4,6-diynol
OPENEYE Name: (3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol
IUPAC Name: (3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol
SYSTEMATIC NAME: (3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol
MOLECULAR FORMULA: C17H24O2
MOLECULAR WEIGHT: 260.37126
SMILES: CCCCCCC[C@H]1[C@H](O1)CC#CC#C[C@@H](C=C)O
Structure:
CAS RN: 75433-27-1
CAS Name: 3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-5-methyl-2,6-dioxo-1-pyrimidinyl]propanenitrile
OPENEYE Name: 3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]propanenitrile
IUPAC Name: 3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propanenitrile
SYSTEMATIC NAME: 3-[3-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]propanenitrile
MOLECULAR FORMULA: C13H17N3O5
MOLECULAR WEIGHT: 295.29118
SMILES: CC1=CN(C(=O)N(C1=O)CCC#N)[C@H]2C[C@@H]([C@H](O2)CO)O
Structure:
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