MonarchInit/C3PO huggingface dataset:
Compound: 17-hydroxycyclooctatin, (rel)-
SMILES: [H][C@@]1(CC[C@]2(C)C[C@]3([H])[C@H](CO)C[C@@H](O)[C@@]3([H])[C@@](C)(O)C\C=C1/2)[C@H](C)CO
Compound: mesoridazine besylate
SMILES: OS(=O)(=O)c1ccccc1.CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O
Compound: tallysomycin S10B
SMILES: [H][C@]1(O[C@@H](C)[C@@H](N)[C@@H](O)[C@H]1O)OC(NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@]1([H])O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@]1([H])O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)[C@@H](C)O)C(O)c1nc(cs1)-c1nc(cs1)C(=O)NCCCCN
Compound: zorbamycin
SMILES: C[C@@H]([C@H](O)[C@@H](CCO)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)N[C@H](C(=O)NCCC1=N[C@H](CS1)c1nc(cs1)C(=O)NCCC(N)=N)C(C)(C)O
Compound: Neurosporaside
SMILES: [H][C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: Neurosporaside peracetate
SMILES: [H][C@@]1(O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
Compound: cupacinoside
SMILES: [H][C@@]1(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: 6'-de-O-acetylcupacinoside
SMILES: [H][C@@]1(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: cupacinoxepin, (rel)-
SMILES: [H][C@@]12CC[C@@]3(C)O[C@]4(C)CC[C@@]5(C)C(C)(C)CCC[C@]5(C)[C@@]4([H])CC[C@]3([H])[C@@]1(C)CCC(=O)OC2(C)C
Compound: caryophyllene oxide
SMILES: [H][C@@]12CCC(=C)[C@@]3([H])CC(C)(C)[C@]3([H])CC[C@@]1(C)O2
Compound: 1,2-Dihydroxybisabola-3,10-diene
SMILES: CC(CCC=C(C)C)C1CC=C(C)C(O)C1O
Compound: 2,3-Dihydroxybisabola-4,10-diene
SMILES: [H][C@@]1(C[C@H](O)[C@@](C)(O)C=C1)[C@@H](C)CCC=C(C)C
Compound: lichexanthone
SMILES: COc1cc(C)c2c(c1)oc1cc(OC)cc(O)c1c2=O
Compound: gustastatin
SMILES: CCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCC)c(C(=O)OC)c(OC)c1
Compound: lupenone
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]
Compound: betulone
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(CO)CC[C@@H](C(C)=C)[C@]21[H]
Compound: 17beta,21beta-epoxyhopan-3-one
SMILES: [C@]123[C@](CC[C@@]1([C@@]4([C@@]([C@]5([C@]([C@@]6([C@@](C(C(=O)CC6)(C)C)([H])CC5)C)([H])CC4)C)(C)CC2)[H])C)(C(C)C)O3
Compound: taraxerone
SMILES: [H][C@@]12CC[C@@]3(C)C4=CC[C@@]5(C)CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C
Compound: austocystin D
SMILES: CC(C)(O)CCc1ccc(O)c2c1oc1cc3O[C@H]4OC=C[C@@]4(O)c3c(O)c1c2=O
Compound: rel-(3aR,4S,6aS,7R,9aR,10aS)-10a-Hydroxy-7-isopropyl-1,4,9a-trimethyl-4,5,6,6a,7,8,9,9a,10,10a-decahydro-3aH-dicyclopenta[a,d]cycloocten-3-one
SMILES: [H][C@@]12CC[C@H](C)[C@@]3([H])C(=O)C=C(C)[C@]3(O)C[C@@]1(C)CC[C@@H]2C(C)C
Compound: rel-(1R,4S,6aS,7R,9aR)-1-Hydroxy-7-isopropyl-1,4,9a-trimethyl-1,4,5,6,6a,7,8,9,9a,10-decahydro-2H-dicyclopenta[a,d]cycloocten-3-one
SMILES: [H][C@@]12CC[C@H](C)C3=C(C[C@@]1(C)CC[C@@H]2C(C)C)[C@](C)(O)CC3=O
Compound: Messagenin
SMILES: CC(=O)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
Compound: anadensin
SMILES: [H][C@@]12CC[C@H](C)C3=CC(=O)[C@@H](C)[C@]3(O)C[C@@]1(C)CC[C@@H]2C(C)C
Compound: fusicoauritone
SMILES: [H][C@@]12CC[C@H](C)[C@]3(O)CC(=O)C(C)=C3C[C@@]1(C)CC[C@@H]2C(C)C
Compound: pinguisenol
SMILES: C[C@@H]1CC[C@@]2(C)[C@H](C)[C@](O)(CC[C@@]12C)C=C
Compound: norpinguisone
SMILES: [H][C@@]12CC[C@@H](C)[C@]1(C)Cc1occc1C2=O
Compound: norpinguisone acetate
SMILES: C[C@@H]1CC[C@@]2(C)C(=O)c3ccoc3C[C@@]12COC(C)=O
Compound: norpinguisone methyl ester
SMILES: COC(=O)[C@@]12Cc3occc3C(=O)[C@]1(C)CC[C@H]2C
Compound: ent-spathulenol
SMILES: [H][C@]12CC[C@@](C)(O)[C@]1([H])[C@]1([H])[C@]([H])(CCC2=C)C1(C)C
Compound: ent-4beta,10alpha-dihydroxyaromadendrane
SMILES: [H][C@]12CC[C@@](C)(O)[C@]1([H])[C@]1([H])[C@]([H])(CC[C@]2(C)O)C1(C)C
Compound: marinoquinoline A
SMILES: CC1=NC2=CC=CC=C2C2=C1NC=C2
Compound: mestranol
SMILES: [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(OC)ccc21
Compound: marinoquinoline B
SMILES: CC(C)CC1=NC2=CC=CC=C2C2=C1NC=C2
Compound: Marinoquinoline C
SMILES: C(c1ccccc1)c1nc2ccccc2c2cc[nH]c12
Compound: Marinoquinoline D
SMILES: Oc1ccc(Cc2nc3ccccc3c3cc[nH]c23)cc1
Compound: Marinoquinoline E
SMILES: c1ccc2c(c1)nc(-c1c[nH]c3ccccc13)c1[nH]ccc21
Compound: Marinoquinoline F
SMILES: O=C(c1c[nH]c2ccccc12)c1nc2ccccc2c2cc[nH]c12
Compound: Phomoarcherin A
SMILES: [H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)c(O)cc1C(=O)OCc41
Compound: Phomoarcherin B
SMILES: [H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C)c(O)cc1C(=O)OCc41
Compound: Phomoarcherin C
SMILES: [H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C)c(O)cc(C)c4C=O
Compound: kampanol A
SMILES: [H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CC[C@H](OC(C)=O)C2(C)C)c(O)cc1C(=O)OCc41
Compound: (R)-mevalonolactone
SMILES: C[C@@]1(O)CCOC(=O)C1
Compound: mesuaxanthone A
SMILES: COc1cc(O)c2c(c1)oc1c(O)cccc1c2=O
Compound: cudraflavone B
SMILES: CC(C)=CCc1c(oc2cc3OC(C)(C)C=Cc3c(O)c2c1=O)-c1ccc(O)cc1O
Compound: pescaprein XXI
SMILES: CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: pescaprein XXII
SMILES: CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)\C=C\c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: pescaprein XXIII
SMILES: CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: pescaprein XXIV
SMILES: CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)\C=C\c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: pescaprein XXV
SMILES: CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: pescaprein XXVI
SMILES: CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: pescaprein XXVII
SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c4ccccc4)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2OC(=O)[C@@H](C)CC)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1
Compound: pescaprein XXVIII
SMILES: CCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: pescaprein XXIX
SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c5ccccc5)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)CCCCC)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1
Compound: mesuaxanthone B
SMILES: Oc1ccc2c(oc3cccc(O)c3c2=O)c1O
Compound: pescaprein XXX
SMILES: CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: stoloniferin III
SMILES: [H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O[C@]2([H])O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2O)[C@H](C)O[C@@H](O[C@@]2([H])[C@H](C)O[C@H]3O[C@]4([H])[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)[C@@H]1OC(=O)CCCCCCCCC
Compound: coptisine
SMILES: C1Oc2cc3CC[n+]4cc5c6OCOc6ccc5cc4-c3cc2O1
Compound: rel-16-Angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,5-diene-3,7-dione
SMILES: [H][C@@]12C=C(C)C(=O)[C@@]1(O)C=C(CO)C(=O)[C@@]1([H])[C@]3([H])[C@@](C)(COC(=O)C(\C)=C/C)[C@@]3(C[C@@H](C)[C@]21O)OC(=O)C(C)C
Compound: rel-16-Angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,7beta-trihydroxytiglia-1,5-dien-3-one
SMILES: [H][C@@]12C=C(C)C(=O)[C@@]1(O)C=C(C)[C@H](O)[C@@]1([H])[C@]3([H])[C@@](C)(COC(=O)C(\C)=C/C)[C@@]3(C[C@@H](C)[C@]21O)OC(=O)C(C)C
Compound: Cochliomycin A, (rel)-
SMILES: [H][C@@]12OC(C)(C)O[C@@]1([H])[C@@H](O)C\C=C\c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C\C=C\2
Compound: LL-Z1640-1
SMILES: COc1cc(O)c2C(=O)O[C@@H](C)CCCC(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1
Compound: Paecilomycin F
SMILES: COc1cc(O)c2C(=O)O[C@@H](C)CCC[C@@H](O)[C@@H](O)[C@@H](O)C\C=C\c2c1
Compound: 15,16-epoxy-8alpha-(benzoyloxy)methylcleroda-3,13(16)14-trien-18-oic acid, (rel)-
SMILES: [H][C@@]12CCC=C(C(O)=O)[C@@]1(C)CC[C@@H](COC(=O)c1ccccc1)[C@@]2(C)CCc1ccoc1
Compound: 15,16-epoxy-8alpha-(benzoyloxy)methyl-2R-hydroxycleroda-3,13(16),14-trien-18-oic acid, (rel)-
SMILES: [H][C@@]12C[C@@H](O)C=C(C(O)=O)[C@@]1(C)CC[C@@H](COC(=O)c1ccccc1)[C@@]2(C)CCc1ccoc1
Compound: 15,16-epoxy-8alpha-(benzoyloxy)methyl-2-oxocleroda-3,13(16),14-trien-18-oic acid, (rel)-
SMILES: [H][C@@]12CC(=O)C=C(C(O)=O)[C@@]1(C)CC[C@@H](COC(=O)c1ccccc1)[C@@]2(C)CCc1ccoc1
Compound: 15,16-epoxy-2alpha-benzoyloxycleroda-3,13(16),14-trien-18-oic acid, (rel)-
SMILES: [H][C@@]12C[C@@H](OC(=O)c3ccccc3)C=C(C(O)=O)[C@@]1(C)CC[C@H](C)[C@@]2(C)CCc1ccoc1
Compound: Maklamicin, (rel)-
SMILES: [H][C@@]12C[C@@H](C)CC[C@@]1([H])[C@]1(C)C(=O)C3=C(O)[C@@]4(C[C@@H](C[C@@H](C)O)C(CO)=C[C@@]4(C)C\C=C\[C@@H](C)[C@]1([H])C=C2)OC3=O
Compound: pedunculosumoside A
SMILES: CC(C)=CCc1cc(cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO
Compound: pedunculosumoside B
SMILES: CC(C)=CCc1cc(cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO
Compound: pedunculosumoside C
SMILES: CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO
Compound: pedunculosumoside D
SMILES: CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO
Compound: pedunculosumoside E
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(-c3ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c3)c(CO)c4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: pedunculosumoside F
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c2)c(CO)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: pedunculosumoside G
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(CO)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (4S,5S)/(4R,5R)-2,2,4-triethyl-5-methyl-1,3-dioxolane
SMILES: CCC1OC(CC)(CC)OC1C
Compound: trans-(2R/S)-2,4-diethyl-2,5-dimethyl-1,3-dioxolane
SMILES: CC[C@@H]1OC(C)(CC)O[C@H]1C
Compound: rel-(2R/S,4S,5S)-4-ethyl-5-methyl-2-(1-methylethyl)-1,3-dioxolane
SMILES: CC[C@@H]1OC(O[C@H]1C)C(C)C
Compound: rel-(2R/S,4R,5R)-4-ethyl-5-methyl-2-(1-methylethyl)-1,3-dioxolane
SMILES: CC[C@H]1OC(O[C@@H]1C)C(C)C
Compound: rel-(2R/S,4S,5S)-4-ethyl-5-methyl-2-(1-methylpropyl)-1,3-dioxolane
SMILES: CCC(C)C1O[C@@H](C)[C@H](CC)O1
Compound: rel-(2R/S,4S,5S)-4-ethyl-5-methyl-2-(2-methylpropyl)-1,3-dioxolane
SMILES: CC[C@@H]1OC(CC(C)C)O[C@H]1C
Compound: (R)-4-methyl-1-heptanol
SMILES: CCC[C@@H](C)CCCO
Compound: Timosaponin A-III
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: (-)-nyasol
SMILES: C1(=CC=C(C=C1)O)/C=C\[C@@H](C=C)C2=CC=C(C=C2)O
Compound: sotolone
SMILES: CC1OC(=O)C(O)=C1C
Compound: ferruginene A, (rel)-
SMILES: [H][C@]12Oc3cc(C)cc(O)c3[C@@]1([H])[C@@H](CC[C@]2(C)O)C(=C)CCC(O)C(C)=C
Compound: ferruginene B, (rel)-
SMILES: [H][C@]12Oc3cc(C)cc(O)c3[C@@]1([H])[C@@H](CC[C@]2(C)O)C(=C)C\C=C\C(C)(C)O
Compound: ferruginene C
SMILES: CC(=C)C(O)CCC(=C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C)cc1O
Compound: uvaol
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(CO)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C
Compound: corosolic acid
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C
Compound: 23-hydroxyursolic acid
SMILES: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
Compound: farrerol
SMILES: Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1
Compound: orsellinic acid methyl ester
SMILES: COC(=O)c1c(C)cc(O)cc1O
Compound: isoacetovanillone
SMILES: COc1ccc(cc1O)C(C)=O
Compound: salvinorin A
SMILES: [H][C@]1(C[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]23[H])C(=O)OC)C(=O)O1)c1ccoc1
Compound: Vaby A
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)[C@@H](C)O
Compound: Vaby B
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)[C@@H](C)O)[C@@H](C)O
Compound: Vaby C
SMILES: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O
Compound: Vaby D
SMILES: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O)[C@@H](C)O
Compound: Vaby E
SMILES: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O)[C@@H](C)O
Compound: Varv E
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)C(C)C)[C@@H](C)O)[C@@H](C)O
Compound: rel-2alpha,3beta,23-trihydroxy-19-oxo-18,19-seco-12,17-dien-28-norursane
SMILES: C[C@H](CCC1=CC2=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)C(C)=O
Compound: rel-2alpha,3beta,23-trihydroxy-12,17-dien-28-norursane
SMILES: C[C@@H]1CCC2=C([C@H]1C)C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Compound: rel-2alpha,3alpha,23-trihydroxy-19-oxo-18,19-seco-urs-11,13(18)-dien-28-oic acid
SMILES: C[C@H](CC[C@@]1(CC[C@]2(C)C(C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]23C)=C1)C(O)=O)C(C)=O
Compound: metamitron
SMILES: Cc1nnc(-c2ccccc2)c(=O)n1N
Compound: 3beta-[(alpha-L-arabinopyranosyl)oxy]-20beta-hydroxyursan-28-oic acid delta-lactone
SMILES: C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]22CC[C@]1(C)OC2=O
Compound: 2alpha,3beta-dihydroxyolean-13(18)-en-28-oic acid
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O
Compound: rel-2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(O)=O
Compound: 2alpha,3alpha,23-trihydroxyolean-12-en-28-oic acid
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Compound: euscaphic acid
SMILES: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O
Compound: 19alpha-hydroxyasiatic acid
SMILES: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O
Compound: 2alpha,3beta,23-trihydroxylup-20(29)-en-28-oic acid
SMILES: CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
Compound: 19alpha-hydroxyasiatic acid-28-O-beta-D-glucopyrannoside
SMILES: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 2-(3-methylbut-2-enyl)-4-(2-methylbut-3-en-2-yl)phenol
SMILES: CC(C)=CCc1cc(ccc1O)C(C)(C)C=C
Compound: 2-(3-methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILES: CC(C)=CCC1=CC(=O)C(=CC1=O)C(C)(C)C=C
Compound: 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol
SMILES: CC(C)NCC(O)c1cc(O)cc(O)c1
Compound: comosusol A
SMILES: CC(C)=CCc1cc(O)cc(c1O)\C=C/C(C)(C)O
Compound: comosusol B
SMILES: CC(C)(O)\C=C/c1cc(O)c(cc1O)C(C)(C)C=C
Compound: comosusol C
SMILES: CC(C)=CCc1cc(O)c(cc1O)C(C)(C)C=C
Compound: comosusol D
SMILES: CC(C)(O)C(O)C(O)c1cc(O)c(cc1O)C(C)(C)C=C
Compound: comosone A
SMILES: CC(C)=CCC1(CC=C(C)C)C[C@@H](O)C=CC1=O
Compound: 2''-acetylastragalin
SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)cc1
Compound: astragalin heptaacetate
SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)-c2ccc(OC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Compound: 2''-acetylpaeonoside
SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1
Compound: paeonoside decaacetate
SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(c2)oc(-c2ccc(OC(C)=O)cc2)c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Compound: petiolaroside
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O
Compound: 2''-acetylpetiolaroside
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)c3=O)[C@H](O)[C@H](O)[C@H]1O
Compound: petiolaroside decaacetate
SMILES: C[C@@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(c2)oc(-c2ccc(OC(C)=O)c(OC(C)=O)c2)c(O[C@@H]2O[C@H](CC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c3=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
Compound: ophioglonol
SMILES: OCc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1
Compound: ophioglonol 4'-O-beta-D-glucopyranoside
SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: ophioglonin 7-O-beta-D-glucopyranoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc2-c4ccc(O)c(O)c4COc2c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 3-O-methylquercetin-7-O-beta-D-glucopyranoside
SMILES: COc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1
Compound: 3-O-methylquercetin 7-O-beta-glucopyranosyl-4'-O-beta-D-glucopyranoside
SMILES: COc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1
Compound: erythrodiol
SMILES: CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1
Compound: metaraminol
SMILES: C[C@H](N)[C@H](O)c1cccc(O)c1
Compound: 5-ethyl-3-hydroxy-4-methyl-2(5H)-furanone
SMILES: CCC1OC(=O)C(O)=C1C
Compound: 1-oxo-3beta,23-dihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)CC(=O)[C@]43C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 1-oxo-3beta-hydroxyolean-18-ene
SMILES: CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]43C)C2=C1
Compound: 3beta,23-dihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside
SMILES: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 3beta,22alpha-dihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside
SMILES: C[C@@H]1C[C@H](O)[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: virgatic acid
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]43C)[C@@H]2C1)C(O)=O
Compound: 1-oxo-3beta,23-dihydroxyolean-12-en-28-oic acid
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)CC(=O)[C@]43C)[C@@H]2C1)C(O)=O
Compound: hederagenin 28-O-beta-D-glucopyranoside
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 2alpha,3beta,23-trihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopynoside
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 3beta-acetoxyolean-18-en-28-oic acid
SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2C4=CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C
Compound: metaraminol bitartrate
SMILES: [H+].[H+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.C[C@H](N)[C@H](O)c1cccc(O)c1
Compound: 2alpha,3alpha,23-trihydroxyurs-12-en-28-oic acid
SMILES: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
Compound: 3-oxo-23-hydroxyurs-12-en-28-oic acid
SMILES: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
Compound: 2alpha,3beta,23alpha-trihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside
SMILES: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 3beta-hydroxyurs-20-en-28-oic acid
SMILES: C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC=C1C)C(O)=O
Compound: 2alpha,3beta-dihydroxylup-20(29)-ene
SMILES: CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
Compound: Casearupestrin A, (rel)-
SMILES: [H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](OC(=O)\C=C/C=C/CCCCC)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O
Compound: Casearupestrin B, (rel)-
SMILES: [H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O
Compound: Casearupestrin C, (rel)-
SMILES: [H][C@@]12C[C@@H](O)C=C3[C@@H](OC)O[C@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C
Compound: Casearupestrin D, (rel)-
SMILES: [H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O
Compound: Conoideocrellide A
SMILES: C[C@@H]1NC(=O)[C@H](Cc2ccccc2)OC(=O)[C@@H](Cc2ccc(OCC=C(C)C)cc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O
Compound: Conoideocrellide B
SMILES: C[C@H](NC(=O)[C@@H](O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(OCC=C(C)C)cc1)C(O)=O
Compound: Conoideocrellide C
SMILES: COC(=O)[C@@H](Cc1ccc(OCC=C(C)C)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)Cc1ccccc1
Compound: Conoideocrellide D
SMILES: COC(=O)[C@@H](Cc1ccc(OC\C=C(/C)CO)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)Cc1ccccc1
Compound: rel-hopan-27-al-6beta,11alpha,22-triol
SMILES: CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C=O)[C@@H]2C[C@@H](O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]12C
Compound: hopane-6beta,11alpha,22,27-tetraol
SMILES: CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(CO)[C@@H]2C[C@@H](O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]12C
Compound: hopane-6beta,7beta,22-triol
SMILES: CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](O)[C@@]12C
Compound: zeorin
SMILES: CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@@]12C
Compound: (3S,3'S,4S,4'S,5R)-10,10'-dihydroxy-7,7',9,9'-tetramethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-5,5'-bibenzo[g]isochromene-4,4'-diyl diacetate
SMILES: COc1cc(OC)c2c(O)c3CO[C@@H](C)[C@@H](OC(C)=O)c3c(-c3c4[C@H](OC(C)=O)[C@H](C)OCc4c(O)c4c(OC)cc(OC)cc34)c2c1
Compound: (3S,3'S,4S,4'S,6'S)-10,10'-dihydroxy-7,7',9,9'-tetramethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-5,6'-bibenzo[g]isochromene-4,4'-diyl diacetate
SMILES: COc1cc(OC)c2c(O)c3CO[C@@H](C)[C@@H](OC(C)=O)c3c(-c3c(OC)cc(OC)c4c(O)c5CO[C@@H](C)[C@@H](OC(C)=O)c5cc34)c2c1
Compound: ES-242-1
SMILES: COc1cc(OC)c2c(O)c3CO[C@@H](C)Cc3c(-c3c4[C@H](OC(C)=O)[C@H](C)OCc4c(O)c4c(OC)cc(OC)cc34)c2c1
Compound: Metaxalone
SMILES: Cc1cc(C)cc(OCC2CNC(=O)O2)c1
Compound: (-)-6,8-Dihydroxy-5-methoxy-3-methylisocoumarin 6-O-(4-O-methyl-beta-D-glucopyranoside)
SMILES: CO[C@@H]1[C@@H](CO)O[C@@H](Oc2cc(O)c3c(cc(C)oc3=O)c2OC)[C@H](O)[C@H]1O
Compound: (-)-6-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxytetrahydro-2H-pyran-2-yloxy)-8-hydroxy-3-methyl-1H-isochromen-1-one
SMILES: CO[C@@H]1[C@@H](CO)O[C@@H](Oc2cc(O)c3c(cc(C)oc3=O)c2)[C@H](O)[C@H]1O
Compound: Panajaponol A, (rel)-
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1C[C@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@@]23C)[C@@](C)(O)CC\C=C(\C)CO)[C@@]2(C)CC[C@H](O)C(C)(C)[C@]12[H]
Compound: Pseudoginsenoside RT1 butyl ester
SMILES: [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(=O)OCCCC
Compound: Taibaienoside I
SMILES: [H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]1C(=O)OCCCC
Compound: Chikusetsusaponin-IV
SMILES: [H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]1C(O)=O
Compound: Chikusetsusaponin-IV methyl ester
SMILES: [H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]1C(=O)OC
Compound: Chikusetsusaponin-IVa
SMILES: [H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: Chikusetsusaponin-IVa methyl ester
SMILES: [H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OC
Compound: Chikusetsusaponin-IVa butyl ester
SMILES: [H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OCCCC
Compound: metazachlor
SMILES: Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl
Compound: Stipuleanoside R2
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@H]1O[C@]1([H])O[C@@H](CO)[C@H](O)[C@H]1O)C(O)=O
Compound: Chikusetsusaponin-V
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(O)=O
Compound: Chikusetsusaponin-Ib
SMILES: [H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)O[C@@H]1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: Pseudoginsenoside RT1
SMILES: [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(O)=O
Compound: Pseudoginsenoside RT1 methyl ester
SMILES: [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(=O)OC
Compound: Oleanolic acid 28-O-beta-D-glucopyranoside
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: ginsenoside Rf
SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: ginsenoside Rg1
SMILES: [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: ginsenoside Rd
SMILES: [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: ginsenoside Rb1
SMILES: [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Compound: metazocine
SMILES: C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C
Compound: (20R)-ginsenoside Rg3
SMILES: [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(O)CCC=C(C)C
Compound: (20S)-ginsenoside Rg3
SMILES: [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C
Compound: Ginsenoside Rg5
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@]2([H])[C@]([H])(CC[C@@]32C)C(\C)=C\CC=C(C)C)C1(C)C
Compound: Majonoside-R1
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1C[C@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@@]23C)[C@]2(C)CC[C@H](O2)C(C)(C)O)[C@@]2(C)CC[C@H](O)C(C)(C)[C@]12[H]
Compound: Panaxjapyne A
SMILES: CCCCCCC\C=C/CC#CC#C[C@@H](O)CC
Compound: Panaxjapyne B
SMILES: CCCCCCCC(O)\C=C\C#CC#CC(O)CC
Compound: Panaxjapyne C
SMILES: CC[C@H](O)C#CC#CC[C@H](O)[C@@H](O)CCCCCC=C
Compound: (3S,10S)-panaxydiol
SMILES: CCCCCCC[C@H](O)\C=C\C#CC#C[C@@H](O)C=C
Compound: (3S,9R,10R)-panaxytriol
SMILES: CCCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@@H](O)C=C
Compound: (3S,9R,10R)-gensenoyne C
SMILES: O[C@H](CCCCCC=C)[C@H](O)CC#CC#C[C@@H](O)C=C
Compound: Meteloidine
SMILES: C\C=C(/C)C(=O)O[C@@H]1CC2[C@@H](O)[C@@H](O)C(C1)N2C
Compound: Docosyl trans-ferulate
SMILES: CCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\c1ccc(O)c(OC)c1
Compound: 1beta,6alpha-dihydroxy-4(14)-eudesmene
SMILES: [H][C@@]12[C@@H](O)[C@@H](CC[C@@]1(C)[C@H](O)CCC2=C)C(C)C
Compound: (+)-dihydropinidine
SMILES: CCC[C@H]1CCC[C@@H](C)N1
Compound: (-)-epidihydropinidine
SMILES: CCC[C@H]1CCC[C@H](C)N1
Compound: (-)-pinidinone
SMILES: C[C@@H]1CCC[C@H](CC(C)=O)N1
Compound: lehualide E
SMILES: COc1c(C)c(C\C=C(/C)CCCCCCc2ccccc2)oc(=O)c1OC
Compound: lehualide F
SMILES: COc1c(O)c(C)c(C\C=C(/C)CCCCCCc2ccccc2)oc1=O
Compound: lehualide G
SMILES: COc1c(O)c(C)c(C\C=C(/C)CCCCCCCCc2ccccc2)oc1=O
Compound: lehualide H
SMILES: COc1c(C)c(CCCCCCCCCCSC(C)=O)oc(=O)c1OC
Compound: lehualide I
SMILES: COc1c(C)c(CCCCCCCCCCSC)oc(=O)c1OC
Compound: metformin
SMILES: CN(C)C(=N)NC(N)=N
Compound: lehualide J
SMILES: COc1c(C)c(CCCCCCCCCCS(C)=O)oc(=O)c1OC
Compound: lehualide K
SMILES: COc1c(C)c(CCCCCCCCCCSSCCCCCCCCCCc2oc(=O)c(OC)c(OC)c2C)oc(=O)c1OC
Compound: nigrasin A
SMILES: CC(C)=CC[C@]12Oc3cc4OC(C)(C)[C@H](O)Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21
Compound: nigrasin B
SMILES: CC(C)=CC[C@]12Oc3cc4OC(C)(C)[C@@H](O)Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21
Compound: nigrasin C
SMILES: CC(C)=CC[C@]12Oc3cc4O[C@@H](Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21)C(C)(C)O
Compound: nigrasin D
SMILES: CC(C)=CC[C@]12Oc3cc4O[C@H](Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21)C(C)(C)O
Compound: nigrasin E
SMILES: CC(=C)[C@H]1Cc2c(O1)cc(O)c1C(=O)[C@@]3(O)Oc4cc(O)ccc4[C@@]3(CC=C(C)C)Oc21
Compound: nigrasin F
SMILES: CC(=C)[C@@H]1Cc2c(O1)cc(O)c1C(=O)[C@@]3(O)Oc4cc(O)ccc4[C@@]3(CC=C(C)C)Oc21
Compound: nigrasin G
SMILES: CC(=C)C(O)CC\C(C)=C\CC\C(C)=C\C[C@@]12Oc3cc(O)cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc21
Compound: nigrasin H
SMILES: C[C@H]1Oc2cc(O)c3c(oc(-c4ccc(O)cc4O)c(CC=C(C)C)c3=O)c2C1(C)C
Compound: metformin hydrochloride
SMILES: NC(=N)NC(=N)N(C)C.Cl
Compound: nigrasin I
SMILES: CC(C)=CCc1c(oc2c(c(O)cc(O)c2c1=O)C(C)(C)C=C)-c1ccc(O)cc1O
Compound: nigrasin j
SMILES: COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c2O[C@@H](Cc12)C(C)(O)CCC=C(C)C
Compound: sanggenol H
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\C[C@@]12Oc3cc(O)cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc21
Compound: cudraflavone C
SMILES: CC(C)=CCc1c(O)cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c1O
Compound: macaranone B
SMILES: COc1ccc(c(C\C=C(/C)CCC=C(C)C)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
Compound: Preleosibirone A, (rel)-
SMILES: [H][C@@]12[C@H](O)C(=O)[C@@H](C)[C@]3(CC[C@]4(COC=C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C
Compound: 13-epi-Preleosibirone
SMILES: [H][C@@]12[C@H](O)C(=O)[C@@H](C)[C@]3(CC[C@@]4(COC=C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C
Compound: Isopreleosibirone
SMILES: [H][C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(CC[C@]4(COC=C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C
Compound: Leosibirone A
SMILES: [H][C@@]12[C@H](O)C(=O)[C@@H](C)[C@](O)(CCc3ccoc3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C
Compound: Leosibirone B, (rel)-
SMILES: [H][C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(CC[C@]4(CO[C@H](O)C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C
Compound: Methabenzthiazuron
SMILES: CNC(=O)N(C)c1nc2ccccc2s1
Compound: 15-epi-Leosibirone B, (rel)-
SMILES: [H][C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(CC[C@]4(CO[C@@H](O)C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C
Compound: ent-Eusynstyelamide B, (rel)-
SMILES: NC(=N)NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCNC(N)=N
Compound: Eusynstyelamide D
SMILES: NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCN
Compound: Eusynstyelamide E
SMILES: NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCNC(N)=N
Compound: Eusynstyelamide F
SMILES: NCCCCN1C(=O)[C@](O)(Cc2c[nH]c3cc(Br)ccc23)[C@@H](c2c[nH]c3cc(Br)ccc23)[C@]1(O)C(=O)NCCCCNC(N)=N
Compound: Bathymodiolamide A
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCC\C=C/C\C=C/C\C=C/CCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
Compound: Bathymodiolamide B
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC\C=C/C\C=C/CCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
Compound: 12-epi-19-O-methylscalarin
SMILES: CO[C@@H]1OC(=O)C2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12
Compound: 12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin
SMILES: C[C@@]1(CO)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@H]3COC(=O)C3=CC[C@@H]12
Compound: 12-O-acetyl-16-O-methylhyrtiolide
SMILES: CO[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)C2=C1C(=O)O[C@H]2O
Compound: methacholine
SMILES: CC(C[N+](C)(C)C)OC(C)=O
Compound: 12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin
SMILES: CO[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]12
Compound: 12-epi-deoxoscalarin
SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C
Compound: 23-acetoxy-12-epi-deoxoscalarin
SMILES: CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4CO[C@@H](O)[C@@H]4[C@@]3(C)[C@@H](C[C@H]21)OC(C)=O
Compound: 23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin
SMILES: CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4CO[C@@H](O)[C@@H]4[C@@]3(C)[C@H](O)C[C@H]21
Compound: 12-epi-19-O-methyldeoxoscalarin
SMILES: CO[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12
Compound: rel-(3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3-hydroxy-4-methoxy-5b,8,8,11a,13a-pentamethyl-1-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydrochryseno[2,1-c]furan-13-yl acetate
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)C5=C([C@H](O)OC5=O)[C@@H](C[C@@]34[H])OC)[C@@]1(C)CCCC2(C)C
Compound: rel-sodium 2-((1S,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-acetoxy-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,8,9,10,11,11a,11b,12,13,13a-tetradecahydro-1H-phenanthro[2,1-e]isoindol-2(3H,4H,5bH)-yl)acetate
SMILES: [Na+].[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)C5=C([C@@H](C[C@@]34[H])OC)C(=O)N(CC([O-])=O)[C@H]5OC)[C@@]1(C)CCCC2(C)C
Compound: pierreione A
SMILES: COc1cc(ccc1OC[C@@H](O)C(C)(C)O)-c1coc2cc3OC(C)(C)C=Cc3c(OC)c2c1=O
Compound: pierreione B
SMILES: COc1cc(ccc1OC[C@@H](O)C(C)(C)O)-c1coc2cc3OC(C)(C)C=Cc3cc2c1=O
Compound: pierreione C
SMILES: COc1cc(ccc1OCC=C(C)C)-c1coc2cc3OC(C)(C)C=Cc3c(OC)c2c1=O
Compound: methacycline
SMILES: [H][C@@]12[C@@H](O)[C@]3([H])C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C
Compound: pierreione D
SMILES: COc1cc(ccc1OCC=C(C)C)-c1coc2cc3OC(C)(C)C=Cc3cc2c1=O
Compound: 12a-hydroxyrotenone
SMILES: [H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1ccc3O[C@H](Cc3c1O2)C(C)=C
Compound: Lithothamnin A
SMILES: O\N=C1/Cc2cc(Br)c(O)c(Oc3c(Br)cc(O)c(C\C(=N/O)C(=O)NCCc4cc(Br)c(Oc5cc(CCNC1=O)cc(Br)c5O)cc4O)c3Br)c2
Compound: 9alpha,11alpha-dihydroxyergosta-4,6,8(14),22-tetraen-3-one
SMILES: [H][C@@]1(CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@]3(O)[C@H](O)C[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C
Compound: protuboxepin A
SMILES: CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)n2c1nc1OC=CC=Cc1c2=O
Compound: protuboxepin B
SMILES: CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)n2c1nc1OC=CC=Cc1c2=O
Compound: protubonine A
SMILES: CC(C)C[C@@H]1NC(=O)[C@H]2C[C@]3(O)[C@H](N2C1=O)N(C(C)=O)c1ccccc31
Compound: protubonine B
SMILES: CC(C)C[C@@H]1NC(=O)[C@H]2C[C@]3(OC(C)=O)[C@H](N2C1=O)N(C(C)=O)c1ccccc31
Compound: kabiramide G
SMILES: CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](OC)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)C(\C)=C\[C@H](C)\C=C\N(C)C=O
Compound: Methacycline hydrochloride
SMILES: Cl.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O
Compound: kabiramide J
SMILES: CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](O)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)C(\C)=C\[C@H](C)\C=C\N(C)C=O
Compound: kabiramide K
SMILES: CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](OC)[C@H]1C)n2)[C@@H](C)CCC(=O)C(\C)=C\[C@H](C)\C=C\N(C)C=O
Compound: kabiramide B
SMILES: CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](O)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)C=O
Compound: kabiramide C
SMILES: CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](OC)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)C=O
Compound: kabiramide D
SMILES: CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](OC)[C@H]1C)n2)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)C=O
Compound: Ramonanin A, (rel)-
SMILES: COc1cc(ccc1O)[C@H]1O[C@@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@H](O[C@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C
Compound: Ramonanin B, (rel)-
SMILES: COc1cc(ccc1O)[C@@H]1O[C@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@H](O[C@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C
Compound: Ramonanin C, (rel)-
SMILES: COc1cc(ccc1O)[C@H]1O[C@@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@@H](O[C@@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C
Compound: Ramonanin D, (rel)-
SMILES: COc1cc(ccc1O)[C@H]1O[C@@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@H](O[C@@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C
Compound: chrysogeside A
SMILES: CCCCCCCCCCCCCC\C=C\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C/CCCCCCC
Compound: chrysogeside B
SMILES: CCCCCCCCCCCCCCC\C=C\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCCC
Compound: chrysogeside C
SMILES: CCCCCCCCCCCCCCC\C=C\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCC
Compound: chrysogeside D
SMILES: CCCCCCCCCCCCCCC\C=C\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCCCCC
Compound: chrysogeside E
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCCC
Compound: chrysogedone A
SMILES: CCC[C@H](O)c1ccc(=O)[nH]c1C
Compound: chrysogedone B
SMILES: CCC[C@H](O)c1ccc(=O)[nH]c1CO
Compound: pyrrole-3-carboxylic acid
SMILES: OC(=O)c1cc[nH]c1
Compound: 3-(hydroxymethyl)-6-[4-(3-methylbut-2-enyloxy)benzyl]piperazine-2,5-dione
SMILES: CC(C)=CCOc1ccc(CC2NC(=O)C(CO)NC2=O)cc1
Compound: methyl 2-(4-hydroxyphenyl)acetate
SMILES: COC(=O)Cc1ccc(O)cc1
Compound: (cyclo(N-methyl-L-Phe-L-Val-D-Ile-L-Leu-L-Pro))
SMILES: CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(C)C
Compound: Methallenestril
SMILES: CCC(c1ccc2cc(OC)ccc2c1)C(C)(C)C(O)=O
Compound: (cyclo(L-Val-D-Ile-L-Leu-L-pro-D-Leu))
SMILES: CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(C)C
Compound: (22E,24R)-ergosta-7,22-diene-6beta-methoxy-3beta,5alpha-diol
SMILES: CO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O
Compound: ganodesterone
SMILES: CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: cerevisterol
SMILES: CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 16-alpha-D-mannopyranosyloxyisopimar-7-en-19-oic acid
SMILES: C[C@]1(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(O)=O
Compound: 16-hydroxyisopimar-7-en-19-oic acid
SMILES: C[C@]1(CCO)CC[C@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(O)=O
Compound: Grandilodine A, (rel)-
SMILES: COC(=O)[C@@H]1C[C@]23CCCN2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3
Compound: Grandilodine B, (rel)-
SMILES: COC(=O)[C@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2C(=O)C=C3)C(=O)OC
Compound: Grandilodine C
SMILES: [H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3C(=O)C=C4)OC2=O
Compound: methamphetamine
SMILES: CN[C@@H](C)Cc1ccccc1
Compound: lapidilectine A, (rel)-
SMILES: COC(=O)[C@@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2CC=C3)C(=O)OC
Compound: isolapidilectine A
SMILES: COC(=O)[C@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2CC=C3)C(=O)OC
Compound: lapidilectam
SMILES: COC(=O)[C@@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2C(=O)C=C3)C(=O)OC
Compound: lapidilectine B
SMILES: [H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3CC=C4)OC2=O
Compound: kopsinine
SMILES: [H][C@]12N3CCC[C@]11CC[C@@]4(Nc5ccccc5[C@]24CC3)[C@@H](C1)C(=O)OC
Compound: Chisomicine A
SMILES: [H][C@]12CC[C@@]3(C)[C@@H](OC(=O)CC3=C1/C=C\[C@@H](OC(=O)C(\C)=C\C)[C@]1(C)CC(=O)[C@@]2(C)[C@H]1CC(=O)OC)c1ccoc1
Compound: Chisomicine B
SMILES: [H][C@]12O[C@@]11[C@]([H])(CC[C@@]3(C)[C@@H](OC(=O)C[C@@]13[H])c1ccoc1)[C@@]1(C)[C@@H](CC(=O)OC)[C@@]3(C)C[C@@]1(O)C2[C@H]3OC(=O)C(\C)=C\C
Compound: Chisomicine C
SMILES: [H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C[C@@]3(O)C1=CC1[C@@H](OC(=O)C(\C)=C\C)[C@]3(C)CO[C@]1(O)[C@]2(C)[C@H]3CC(=O)OC)c1ccoc1
Compound: 14-deoxyxyloccensin K
SMILES: [H][C@]12C[C@]34O[C@@]1([H])C(C)(C)[C@H](CC(=O)OC)[C@](C)(C2=O)[C@@]3([H])CC[C@@]1(C)[C@H](OC(=O)CC41)c1ccoc1
Compound: proceranolide
SMILES: [H][C@]12CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@]3([H])[C@](C)([C@@H](CC(=O)OC)C(C)(C)[C@@H]1O)C2=O
Compound: Methandrostenolone
SMILES: C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@@](CC4)(C)O)[H])(CCC1=CC(C=C2)=O)[H])[H]
Compound: bonianic acid A, (rel)-
SMILES: [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)OC(C)=O)C(O)=O)[C@H](C)CCC=C(C)C
Compound: bonianic acid B, (rel)-
SMILES: [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)OC(C)=O)C(O)=O)[C@H](C)CCC(=O)C(C)C
Compound: 3-O-acetyluncaric acid
SMILES: [H][C@]12CC=C3[C@]4([H])[C@](C)(O)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)OC(C)=O)C(O)=O
Compound: 3-epioleanolic acid
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
Compound: 3-alpha-O-acetyl-alpha-boswellic acid
SMILES: [H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](OC(C)=O)[C@](C)(C(O)=O)[C@]3([H])CC[C@@]12C
Compound: beta-sitostenone
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C
Compound: Pinnarine
SMILES: [H][C@@]12CCC[C@]3(CCC[C@]3([H])[C@@H](C)\C=C\[C@@H](O)\C=C(Cl)\CCOC(=O)\C(C)=C\C1)N2
Compound: Marianin A
SMILES: CC(C)=CCOc1cc(C)c2c(OCC=C(C)C)cc(=O)oc2c1