Product OPENEYE NAME: 1-(2-fluoroethoxy)-2-[2-(2-fluoroethoxy)ethoxymethoxy]ethane
CAS Name: 1-(2-fluoroethoxy)-2-[2-(2-fluoroethoxy)ethoxymethoxy]ethane
IUPAC NAME: 1-(2-fluoroethoxy)-2-[2-(2-fluoroethoxy)ethoxymethoxy]ethane
SYSTEMATIC NAME: 1-(2-fluoranylethoxy)-2-[2-(2-fluoranylethoxy)ethoxymethoxy]ethane
MOLECULAR FORMULA: C9H18F2O4
MOLECULAR WEIGHT: 228.233626
SMILES: C(COCOCCOCCF)OCCF
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Product OPENEYE NAME: allene
CAS Name: propa-1,2-diene
IUPAC NAME: propa-1,2-diene
SYSTEMATIC NAME: propa-1,2-diene
MOLECULAR FORMULA: C3H4
MOLECULAR WEIGHT: 40.06386
SMILES: C=C=C
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Product OPENEYE NAME: ethenone
CAS Name: ethenone
IUPAC NAME: ethenone
SYSTEMATIC NAME: ethenone
MOLECULAR FORMULA: C2H2O
MOLECULAR WEIGHT: 42.03668
SMILES: C=C=O
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Product OPENEYE NAME: thioxomethanone
CAS Name: sulfanylidenemethanone
IUPAC NAME: sulfanylidenemethanone
SYSTEMATIC NAME: sulfanylidenemethanone
MOLECULAR FORMULA: COS
MOLECULAR WEIGHT: 60.0751
SMILES: C(=O)=S
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Product OPENEYE NAME: thiocarbonyl dichloride
CAS Name: carbonothioic dichloride
IUPAC NAME: thiocarbonyl dichloride
SYSTEMATIC NAME: thiocarbonyl dichloride
MOLECULAR FORMULA: CCl2S
MOLECULAR WEIGHT: 114.9817
SMILES: C(=S)(Cl)Cl
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Product OPENEYE NAME: neopentane
CAS Name: 2,2-dimethylpropane
IUPAC NAME: 2,2-dimethylpropane
SYSTEMATIC NAME: 2,2-dimethylpropane
MOLECULAR FORMULA: C5H12
MOLECULAR WEIGHT: 72.14878
SMILES: CC(C)(C)C
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Product OPENEYE NAME: trimethyl(vinyl)ammonium hydroxide
CAS Name: ethenyl(trimethyl)ammonium hydroxide
IUPAC NAME: ethenyl(trimethyl)azanium hydroxide
SYSTEMATIC NAME: ethenyl(trimethyl)azanium hydroxide
MOLECULAR FORMULA: C5H13NO
MOLECULAR WEIGHT: 103.16282
SMILES: C[N+](C)(C)C=C.[OH-]
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Product OPENEYE NAME: trimethyl(vinyl)ammonium
CAS Name: ethenyl(trimethyl)ammonium
IUPAC NAME: ethenyl(trimethyl)azanium
SYSTEMATIC NAME: ethenyl(trimethyl)azanium
MOLECULAR FORMULA: C5H12N+
MOLECULAR WEIGHT: 86.15548
SMILES: C[N+](C)(C)C=C
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Product OPENEYE NAME: 2,2,3-trimethylbutane
CAS Name: 2,2,3-trimethylbutane
IUPAC NAME: 2,2,3-trimethylbutane
SYSTEMATIC NAME: 2,2,3-trimethylbutane
MOLECULAR FORMULA: C7H16
MOLECULAR WEIGHT: 100.20194
SMILES: CC(C)C(C)(C)C
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Product OPENEYE NAME: 3,3-dimethylbutan-2-ol
CAS Name: 3,3-dimethyl-2-butanol
IUPAC NAME: 3,3-dimethylbutan-2-ol
SYSTEMATIC NAME: 3,3-dimethylbutan-2-ol
MOLECULAR FORMULA: C6H14O
MOLECULAR WEIGHT: 102.17476
SMILES: CC(C(C)(C)C)O
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Product OPENEYE NAME: tribromo(nitro)methane
CAS Name: tribromo(nitro)methane
IUPAC NAME: tribromo(nitro)methane
SYSTEMATIC NAME: tris(bromanyl)-nitro-methane
MOLECULAR FORMULA: CBr3NO2
MOLECULAR WEIGHT: 297.7282
SMILES: C([N+](=O)[O-])(Br)(Br)Br
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Product OPENEYE NAME: 4,7,7-trimethylbicyclo[2.2.1]hept-2-ene
CAS Name: 4,7,7-trimethylbicyclo[2.2.1]hept-2-ene
IUPAC NAME: 4,7,7-trimethylbicyclo[2.2.1]hept-2-ene
SYSTEMATIC NAME: 4,7,7-trimethylbicyclo[2.2.1]hept-2-ene
MOLECULAR FORMULA: C10H16
MOLECULAR WEIGHT: 136.23404
SMILES: CC1(C2CCC1(C=C2)C)C
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Product OPENEYE NAME: 2-chloro-1,7,7-trimethyl-norbornane
CAS Name: 3-chloro-4,7,7-trimethylbicyclo[2.2.1]heptane
IUPAC NAME: 3-chloro-4,7,7-trimethylbicyclo[2.2.1]heptane
SYSTEMATIC NAME: 3-chloranyl-4,7,7-trimethyl-bicyclo[2.2.1]heptane
MOLECULAR FORMULA: C10H17Cl
MOLECULAR WEIGHT: 172.69498
SMILES: CC1(C2CCC1(C(C2)Cl)C)C
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Product OPENEYE NAME: (1S,2R,4R)-1,7,7-trimethylnorbornan-2-ol
CAS Name: (1R,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanol
IUPAC NAME: (1R,3R,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol
SYSTEMATIC NAME: (1R,3R,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol
MOLECULAR FORMULA: C10H18O
MOLECULAR WEIGHT: 154.24932
SMILES: C[C@]12CC[C@@H](C1(C)C)C[C@H]2O
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Product OPENEYE NAME: (1S)-1,7,7-trimethylnorbornan-2-one
CAS Name: (4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanone
IUPAC NAME: (4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-one
SYSTEMATIC NAME: (4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-one
MOLECULAR FORMULA: C10H16O
MOLECULAR WEIGHT: 152.23344
SMILES: C[C@]12CCC(C1(C)C)CC2=O
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Product OPENEYE NAME: 5-[(3S,5R,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CAS Name: 5-[(3S,5R,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyranone
IUPAC NAME: 5-[(3S,5R,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SYSTEMATIC NAME: 5-[(3S,5R,10S,11S,13R,14S,17R)-10,13-dimethyl-3,11,14-tris(oxidanyl)-12-oxidanylidene-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
MOLECULAR FORMULA: C24H32O6
MOLECULAR WEIGHT: 416.50728
SMILES: C[C@]12CC[C@@H](C[C@H]1CCC3C2[C@@H](C(=O)[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O
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Product OPENEYE NAME: 2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-acetoxy-14-hydroxy-10,13-dimethyl-17-(2-oxopyran-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxo-octanoyl]amino]-5-guanidino-pentanoic acid
CAS Name: 2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(2-oxo-4-pyranyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-1,8-dioxooctyl]amino]-5-(diaminomethylideneamino)pentanoic acid
IUPAC NAME: 2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(2-oxopyran-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SYSTEMATIC NAME: 2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-acetyloxy-10,13-dimethyl-14-oxidanyl-17-(2-oxidanylidenepyran-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxidanylidene-octanoyl]amino]-5-[bis(azanyl)methylideneamino]pen
MOLECULAR FORMULA: C40H60N4O10
MOLECULAR WEIGHT: 756.9252
SMILES: CC(=O)O[C@H]1C[C@@]2(C3CC[C@@H]4C[C@H](CC[C@@]4(C3CC[C@@]2([C@H]1C5=CC(=O)OC=C5)C)C)OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)O
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Product OPENEYE NAME: 5-[(3S,5R,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CAS Name: 5-[(3S,5R,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyranone
IUPAC NAME: 5-[(3S,5R,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
SYSTEMATIC NAME: 5-[(3S,5R,10S,11R,13R,14S,17R)-10,13-dimethyl-3,11,14-tris(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
MOLECULAR FORMULA: C24H34O5
MOLECULAR WEIGHT: 402.52376
SMILES: C[C@]12CC[C@@H](C[C@H]1CCC3C2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O
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Product OPENEYE NAME: 3-[(3R,5R,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CAS Name: 3-[(3R,5R,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
IUPAC NAME: 3-[(3R,5R,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SYSTEMATIC NAME: 3-[(3R,5R,10S,11R,13R,14S,17R)-10,13-dimethyl-3,11,14-tris(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
MOLECULAR FORMULA: C23H34O5
MOLECULAR WEIGHT: 390.51306
SMILES: C[C@]12CC[C@H](C[C@H]1CCC3C2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
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Product OPENEYE NAME: [(3S,5R,10S,13R,14S,16S)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CAS Name: acetic acid [(3S,5R,10S,13R,14S,16S)-3-[[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ester
IUPAC NAME: [(3S,5R,10S,13R,14S,16S)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SYSTEMATIC NAME: [(3S,5R,10S,13R,14S,16S)-3-[(2R,5S)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-14-oxidanyl-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ethanoate
MOLECULAR FORMULA: C32H48O10
MOLECULAR WEIGHT: 592.71752
SMILES: CC1[C@@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(C[C@@H](C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O
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Product OPENEYE NAME: [(3S,5R,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CAS Name: acetic acid [(3S,5R,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ester
IUPAC NAME: [(3S,5R,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SYSTEMATIC NAME: [(3S,5R,10S,13R,14S,16S,17R)-10,13-dimethyl-3,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ethanoate
MOLECULAR FORMULA: C25H36O6
MOLECULAR WEIGHT: 432.54974
SMILES: CC(=O)O[C@H]1C[C@@]2(C3CC[C@@H]4C[C@H](CC[C@@]4(C3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O)O
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