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MOLECULAR FORMULA: C38H48O13
MOLECULAR WEIGHT: 712.77992
SMILES: C/C=C(\C)/C(=O)O[C@@H]1[C@@]2([C@H]([C@]34[C@@H]5CC(=O)O[C@H]([C@@]5(CC[C@]36[C@]7([C@@]2(CC1([C@@H]7CC(=O)OC)C)OC(O6)(O4)C)C)C)C8=COC=C8)OC(=O)C(C)C)O
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Product OPENEYE NAME: 7-[3-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one
CAS Name: 7-[[3-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-(4-methoxyphenyl)-1-benzopyran-4-one
IUPAC NAME: 7-[3-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one
SYSTEMATIC NAME: 7-[6-(hydroxymethyl)-3-[(2R,3R,4R)-4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one
MOLECULAR FORMULA: C27H30O13
MOLECULAR WEIGHT: 562.5193
SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O[C@@H]5[C@@H]([C@](CO5)(CO)O)O
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Product OPENEYE NAME: (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoyl]oxy-cyclohexanecarboxylic acid
CAS Name: (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxoprop-2-enoxy]-1-cyclohexanecarboxylic acid
IUPAC NAME: (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
SYSTEMATIC NAME: (1S,3R,4R,5R)-3-[(E)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid
MOLECULAR FORMULA: C17H20O9
MOLECULAR WEIGHT: 368.3353
SMILES: COC1=C(C=C(C=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O
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Product OPENEYE NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1S,4aR,6aS,6bR,8R,10R,11R,12aR,14bS)-1,8,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CAS Name: (1S,4aR,6aS,6bR,8R,10R,11R,12aR,14bS)-1,8,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester
IUPAC NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,8R,10R,11R,12aR,14bS)-1,8,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SYSTEMATIC NAME: [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1S,4aR,6aS,6bR,8R,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,8,10,11-tetrakis(oxidanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
MOLECULAR FORMULA: C36H58O11
MOLECULAR WEIGHT: 666.83912
SMILES: C[C@@]12CC[C@]3(CCC([C@H]([C@H]3C1=CCC4[C@]2(C[C@H](C5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)O)C)O)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
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Product OPENEYE NAME: (14E)-henicosa-14,20-dien-17-yne-1,19-diol
CAS Name: (14E)-heneicosa-14,20-dien-17-yne-1,19-diol
IUPAC NAME: (14E)-henicosa-14,20-dien-17-yne-1,19-diol
SYSTEMATIC NAME: (14E)-henicosa-14,20-dien-17-yne-1,19-diol
MOLECULAR FORMULA: C21H36O2
MOLECULAR WEIGHT: 320.50934
SMILES: C=CC(C#CC/C=C/CCCCCCCCCCCCCO)O
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MOLECULAR FORMULA: C27H28O9
MOLECULAR WEIGHT: 496.50582
SMILES: C/C=C(/C)\C(=O)OC1[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC
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Product OPENEYE NAME: 2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-6-(2-phenylethyl)-2,3-dihydrobenzofuran-7-carboxylic acid
CAS Name: 2-(2-hydroxypropan-2-yl)-4-methoxy-6-(2-phenylethyl)-2,3-dihydrobenzofuran-7-carboxylic acid
IUPAC NAME: 2-(2-hydroxypropan-2-yl)-4-methoxy-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
SYSTEMATIC NAME: 4-methoxy-2-(2-oxidanylpropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
MOLECULAR FORMULA: C21H24O5
MOLECULAR WEIGHT: 356.41226
SMILES: CC(C)(C1CC2=C(C=C(C(=C2O1)C(=O)O)CCC3=CC=CC=C3)OC)O
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Product OPENEYE NAME: (2S,3S,4S,5R,6R)-6-(3-benzoyloxy-2-hydroxy-propoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
CAS Name: (2S,3S,4S,5R,6R)-6-(3-benzoyloxy-2-hydroxypropoxy)-3,4,5-trihydroxy-2-oxanecarboxylic acid
IUPAC NAME: (2S,3S,4S,5R,6R)-6-(3-benzoyloxy-2-hydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SYSTEMATIC NAME: (2S,3S,4S,5R,6R)-3,4,5-tris(oxidanyl)-6-[2-oxidanyl-3-(phenylcarbonyloxy)propoxy]oxane-2-carboxylic acid
MOLECULAR FORMULA: C16H20O10
MOLECULAR WEIGHT: 372.324
SMILES: C1=CC=C(C=C1)C(=O)OCC(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
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Product OPENEYE NAME: (Z,6S)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CAS Name: (Z,6S)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-heptenoic acid
IUPAC NAME: (Z,6S)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
SYSTEMATIC NAME: (Z,6S)-2-methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxidanylidene-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
MOLECULAR FORMULA: C30H46O3
MOLECULAR WEIGHT: 454.68444
SMILES: C[C@@H](CC/C=C(/C)\C(=O)O)[C@@H]1CC[C@]2([C@]1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C
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Product OPENEYE NAME: [2-(7-methoxy-2-oxo-chromen-8-yl)-3-methyl-but-2-enyl] 3-methylbut-2-enoate
CAS Name: 3-methyl-2-butenoic acid [2-(7-methoxy-2-oxo-1-benzopyran-8-yl)-3-methylbut-2-enyl] ester
IUPAC NAME: [2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-2-enyl] 3-methylbut-2-enoate
SYSTEMATIC NAME: [2-(7-methoxy-2-oxidanylidene-chromen-8-yl)-3-methyl-but-2-enyl] 3-methylbut-2-enoate
MOLECULAR FORMULA: C20H22O5
MOLECULAR WEIGHT: 342.38568
SMILES: CC(=CC(=O)OCC(=C(C)C)C1=C(C=CC2=C1OC(=O)C=C2)OC)C
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MOLECULAR FORMULA: C20H24O9
MOLECULAR WEIGHT: 408.39916
SMILES: C[C@@H]1C(=O)O[C@@H]2[C@]1([C@]34C(=O)O[C@H]5C3(C2)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O
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Product OPENEYE NAME: [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate
CAS Name: 1,6-dihydroxy-1-cyclohex-2-enecarboxylic acid [2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]methyl ester
IUPAC NAME: [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate
SYSTEMATIC NAME: [2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]methyl 1,6-bis(oxidanyl)cyclohex-2-ene-1-carboxylate
MOLECULAR FORMULA: C20H26O10
MOLECULAR WEIGHT: 426.41444
SMILES: C1CC(C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
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MOLECULAR FORMULA: C21H32O2
MOLECULAR WEIGHT: 316.47758
SMILES: C[C@@]12CCC[C@@](C1CC[C@]34C2CCC(C3)C(=C)C4)(C)C(=O)OC
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MOLECULAR FORMULA: C24H32O6
MOLECULAR WEIGHT: 416.50728
SMILES: CC(=O)OC[C@@]12CCC[C@@]3([C@@H]1[C@H]([C@@H]([C@]45[C@H]3CCC(C4)C(=C)C5)OC(=O)C)OC2=O)C
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Product OPENEYE NAME: 6-[2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butyl]-5,7-dimethoxy-chromen-2-one
CAS Name: 6-[2-hydroxy-3-methyl-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]butyl]-5,7-dimethoxy-1-benzopyran-2-one
IUPAC NAME: 6-[2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5,7-dimethoxychromen-2-one
SYSTEMATIC NAME: 6-[3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-2-oxidanyl-butyl]-5,7-dimethoxy-chromen-2-one
MOLECULAR FORMULA: C22H30O11
MOLECULAR WEIGHT: 470.467
SMILES: CC(C)(C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
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MOLECULAR FORMULA: C51H84O23
MOLECULAR WEIGHT: 1065.19886
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5(C6CC[C@]7(C(C6CC=C5C4)CC8[C@@]7([C@@H](C(O8)(CCC(C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)O)C)C)CO)O)O)O
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Product OPENEYE NAME: 3-methoxy-2-methyl-5-octyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,6,7,8-tetrahydro-1H-quinolin-4-one
CAS Name: 3-methoxy-2-methyl-5-octyl-8-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-5,6,7,8-tetrahydro-1H-quinolin-4-one
IUPAC NAME: 3-methoxy-2-methyl-5-octyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-quinolin-4-one
SYSTEMATIC NAME: 8-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methoxy-2-methyl-5-octyl-5,6,7,8-tetrahydro-1H-quinolin-4-one
MOLECULAR FORMULA: C25H41NO8
MOLECULAR WEIGHT: 483.59494
SMILES: CCCCCCCCC1CCC(C2=C1C(=O)C(=C(N2)C)OC)OC3C(C(C(C(O3)CO)O)O)O
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Product OPENEYE NAME: 4-[5-(4-methoxyphenyl)-3,4-dimethyl-tetrahydrofuran-2-yl]phenol
CAS Name: 4-[5-(4-methoxyphenyl)-3,4-dimethyl-2-oxolanyl]phenol
IUPAC NAME: 4-[5-(4-methoxyphenyl)-3,4-dimethyloxolan-2-yl]phenol
SYSTEMATIC NAME: 4-[5-(4-methoxyphenyl)-3,4-dimethyl-oxolan-2-yl]phenol
MOLECULAR FORMULA: C19H22O3
MOLECULAR WEIGHT: 298.37618
SMILES: CC1C(C(OC1C2=CC=C(C=C2)O)C3=CC=C(C=C3)OC)C
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Product OPENEYE NAME: [3,4,5-trihydroxy-6-[(3,4,5-trihydroxytetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl] 10-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,
CAS Name: 10-[[3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4,5-dihydroxy-2-oxanyl]oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-2-oxa
IUPAC NAME: [3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 10-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen
SYSTEMATIC NAME: [3,4,5-tris(oxidanyl)-6-[[3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[3-[3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxidanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-te
MOLECULAR FORMULA: C54H87NO22
MOLECULAR WEIGHT: 1102.26208
SMILES: CC(=O)NC1C(C(C(OC1OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)O)C)C)C)O)O)CO)O)O
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Product OPENEYE NAME: [3,4,5-trihydroxy-6-[(3,4,5-trihydroxytetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl] 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a
CAS Name: 10-[[4,5-dihydroxy-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-2-oxanyl)oxyme
IUPAC NAME: [3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carb
SYSTEMATIC NAME: [3,4,5-tris(oxidanyl)-6-[[3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxidanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahy
MOLECULAR FORMULA: C52H84O22
MOLECULAR WEIGHT: 1061.21016
SMILES: CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C
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