MonarchInit/C3PO huggingface dataset:
Compound: [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O
Compound: O-decanoylcarnitine
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(CCCCCCCCC)=O
Compound: [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O
Compound: 1-deoxypentalenic acid
SMILES: [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(=C2)C(O)=O
Compound: dehydroisoandrosterone 3-glucuronide
SMILES: [H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H])O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: Methylmethionine sulfonium salt
SMILES: [Cl-].C[S+](C)CC[C@H](N)C(O)=O
Compound: gabapentin enacarbil
SMILES: CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(O)=O
Compound: gadobutrol
SMILES: OC[C@H](O)[C@H](CO)[N+]12CC[N+]3(CC[N+]4(CC[N+](CC1)(CC([O-])=O)[Gd-]234)CC([O-])=O)CC([O-])=O
Compound: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O
Compound: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
Compound: azilsartan medoxomil
SMILES: CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[nH]1
Compound: Glu-Val
SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
Compound: azilsartan kamedoxomil
SMILES: [K+].CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[n-]1
Compound: gamma-Glu-Val
SMILES: CC(C)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O
Compound: azilsartan medoxomil(1-)
SMILES: CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[n-]1
Compound: (S)-2-methyl-3-oxosuccinic acid
SMILES: C[C@H](C(O)=O)C(=O)C(O)=O
Compound: azilsartan
SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[nH]1
Compound: ioflupane I(123)
SMILES: [H][C@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc([123I])cc1)C(=O)OC)N2CCCF
Compound: Didemnin B
SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C
Compound: Nordidemnin B
SMILES: COc1ccc(C[C@@H]2N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C)O)[C@@H](C)OC2=O)C(C)C)C(C)C)cc1
Compound: Ganodermanontriol
SMILES: [H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CC[C@H](O)[C@](C)(O)CO
Compound: arugosin B
SMILES: CC(C)=CCOc1c(C)cc(O)c2C(=O)c3c(O)ccc(CC=C(C)C)c3OC(O)c12
Compound: methylparabanic acid
SMILES: CN1C(=O)NC(=O)C1=O
Compound: arugosin C
SMILES: CC(C)=CCc1ccc2OC3C(COc4c(C)cc(O)c(C(=O)c2c1O)c34)C(C)(C)O
Compound: Aspirochlorine
SMILES: [H][C@]12NC(=O)[C@]3(Oc4cc(O)c(Cl)cc4[C@]3([H])SS1)N(OC)C2=O
Compound: variecoxanthone C
SMILES: CC(C)=CCOc1c(C)cc2oc3c(CC4OC4(C)C)ccc(O)c3c(=O)c2c1CO
Compound: rel-(-)-(1R,4R,10R)-4-methoxycembra-2E,7E,11Z-trien-20,10-olide
SMILES: CO[C@]1(C)CC\C=C(C)\C[C@H]2OC(=O)C(CC[C@@H](\C=C\1)C(C)C)=C2
Compound: rel-(-)-(1S,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide
SMILES: CO[C@]1(C)CC\C=C(C)\C[C@H]2OC(=O)C(CC[C@](O)(C(C)C)\C=C\1)=C2
Compound: rel-(-)-(1S,4R,10R)-1,4-dihydroxycembra-2E,7E,11Z-trien-20,10-olide
SMILES: CC(C)[C@@]1(O)CCC2=C[C@@H](C\C(C)=C\CC[C@@](C)(O)\C=C\1)OC2=O
Compound: rel-(-)-(1S,4S,10R)-1,4-dihydroxycembra-2E,7E,11Z-trien-20,10-olide
SMILES: CC(C)[C@@]1(O)CCC2=C[C@@H](C\C(C)=C\CC[C@](C)(O)\C=C\1)OC2=O
Compound: rel-(+)-(1R,4S,10R)-4-hydroxycembra-2E,7E,11Z-trien-20,10-olide
SMILES: CC(C)[C@H]1CCC2=C[C@@H](C\C(C)=C\CC[C@](C)(O)\C=C\1)OC2=O
Compound: rel-(+)-(10R)-cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide
SMILES: CC(=C)C1=C/C=C(C)/CC\C=C(C)\C[C@H]2OC(=O)C(CC\1)=C2
Compound: rel-(+)-(10R)-cembra-1Z,3Z,7E,11Z,15-pentaen-20,10-olide
SMILES: CC(=C)C1=C\C=C(C)/CC\C=C(C)\C[C@H]2OC(=O)C(CC\1)=C2
Compound: rel-(+)-(5R,10R)-5-methoxycembra-1E,3E,7E,11Z,15-pentaen-20,10-olide
SMILES: CO[C@@H]1CC=C(C)C[C@H]2OC(=O)C(CC\C(=C/C=C1\C)C(C)=C)=C2
Compound: rel-(+)-(1S,4S,7R,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide
SMILES: CC(C)[C@@]1(O)CCC2=C[C@@H](CC(=C)[C@H](O)CC[C@](C)(O)\C=C\1)OC2=O
Compound: rel-(-)-(1S,4S,7S,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide
SMILES: CC(C)[C@@]1(O)CCC2=C[C@@H](CC(=C)[C@@H](O)CC[C@](C)(O)\C=C\1)OC2=O
Compound: rel-(+)-(1S,4R,8S,10R)-1,4,8-trihydroxycembra-2E,6E,11Z-trien-20,10-olide
SMILES: CC(C)[C@@]1(O)CCC2=C[C@@H](C[C@](C)(O)\C=C\C[C@@](C)(O)\C=C\1)OC2=O
Compound: alpha-glutinol
SMILES: [H][C@@]12CC[C@@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C
Compound: rel-(+)-(1R,10R)-cembra-2E,4E,7E,11Z-tetraen-20,10-olide
SMILES: CC(C)[C@H]1CCC2=C[C@@H](C\C(C)=C\C\C=C(C)\C=C\1)OC2=O
Compound: quercetin 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl]-7-O-alpha-L-rhamnopyranoside
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: kaempferol 3-O-(5-O-acetyl-alpha-D-apiofuranosyl)-7-O-alpha-L-rhamnopyranoside
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@H]2OC[C@](O)(COC(C)=O)[C@@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O
Compound: kaempferol 3-O-alpha-L-arabinopyranosyl-7-O-alpha-L-rhamnopyranoside
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O
Compound: kaempferol 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranosyl]-7-O-alpha-L-rhamnopyranoside
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: 6alpha-methylprednisolone
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12
Compound: kaempferol 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl]-7-O-alpha-L-rhamnopyranoside
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: kaempferol 3-O-beta-D-galactopyranosyl-7-O-alpha-L-rhamnopyranoside
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)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: kaempferol 3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranoside
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)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: kaempferol 3,7-di-O-alpha-L-rhamnoside
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O
Compound: kaempferol 3-O-beta-D-apiofuranosyl-7-O-alpha-L-rhamnopyranoside
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2OC[C@](O)(CO)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O
Compound: Streptobactin
SMILES: C[C@H]1OC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O
Compound: dibenarthin
SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(O)=O
Compound: Tribenarthin
SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(O)=O
Compound: benarthin
SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(O)=O
Compound: hydroxytyrosol
SMILES: OCCc1ccc(O)c(O)c1
Compound: methylprednisolone acetate
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12
Compound: Grahamine A, (rel)-
SMILES: [H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1(C)C(C(C1C(=O)O[C@H]1C[C@@]3([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C1)N3C)c1ccccc1)C(O)=O)N2C
Compound: Grahamine B, (rel)-
SMILES: [H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1(C)C(C(C1C(=O)O[C@H]1C[C@@]3([H])C[C@@H](OC(=O)C(\C)=C\C)[C@@]([H])(C1)N3C)c1ccccc1)C(O)=O)N2C
Compound: Grahamine C, (rel)-
SMILES: [H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1C(C(C(=O)O[C@H]3C[C@@]4([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C3)N4C)C1(C)C(O)=O)c1ccccc1)N2C
Compound: Grahamine D, (rel)-
SMILES: [H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1C(C(C(=O)O[C@H]3C[C@@]4([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C3)N4C)C1(C)C(=O)O[C@@H]1C[C@]3([H])C[C@@H](O)C[C@@]1([H])N3C)c1ccccc1)N2C
Compound: Grahamine E, (rel)-1
SMILES: [H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1(C)C(C(C1C(=O)O[C@@H]1C[C@]3([H])C[C@H](C[C@@]1([H])N3C)OC(=O)\C=C(/C)C(O)=O)c1ccccc1)C(=O)O[C@H]1C[C@@]3([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C1)N3C)N2C
Compound: 24-ethylcholesta-4,22-dien-3-one
SMILES: CCC(C(C)C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: calysolin I
SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)[C@@H](C)CC)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O1)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@H](C)O
Compound: calysolin II
SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](C)O[C@H]4O1)[C@@H]3O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(\C)=C\C)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@H](C)O)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]2OC(=O)[C@@H](C)CC
Compound: calysolin III
SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](C)O[C@H]4O1)[C@@H]3O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(\C)=C\C)[C@@H](OC(=O)[C@@H](C)[C@H](C)O)[C@H]1O)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]2OC(=O)[C@@H](C)CC
Compound: calysolin IV
SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O1)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(=O)C(\C)=C\C)[C@H]2O)[C@H]1OC(=O)[C@@H](C)CC
Compound: Methylprednisolone sodium succinate
SMILES: C=1C(C=C2[C@](C1)([C@@]3([C@@](C[C@@H]2C)([C@]4([C@](C[C@@H]3O)([C@](CC4)(C(COC(CCC([O-])=O)=O)=O)O)C)[H])[H])[H])C)=O.[Na+]
Compound: soldanelline B
SMILES: [H][C@]1(O[C@@H](C)[C@H](OC(=O)C(\C)=C/C)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@@H](C)O)O[C@@H]1[C@H]2O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC(=O)[C@@H](C)CC)[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O[C@]1([H])O[C@H](CO)[C@H]2O
Compound: rac-N-methyllaudanosolinium trifluoroacetate
SMILES: [O-]C(=O)C(F)(F)F.C[N+]1(C)CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1
Compound: rac-3'-hydroxy-N,N-dimethylcoclaurinium trifluoroacetate
SMILES: [O-]C(=O)C(F)(F)F.COc1cc2CC[N+](C)(C)C(Cc3ccc(O)c(O)c3)c2cc1O
Compound: rac-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate
SMILES: [O-]C(=O)C(F)(F)F.COc1cc2CC[N+](C)(C)C3Cc4cc(O)c(O)cc4-c(c1O)c23
Compound: 6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate
SMILES: [O-]C(=O)C(F)(F)F.COc1cc2CC[N+](C)(C)c3cc4cc(O)c(O)cc4c(c1O)c23
Compound: (-)-latifolian A trifluoroacetate
SMILES: [O-]C(=O)C(F)(F)F.[H][C@@]12Cc3cc(O)c(O)cc3[C@@]3([H])Cc4cc(O)c(O)cc4[N+]13CCc1cc(O)c(O)cc21
Compound: magnocurarine trifluoroacetate, rac-
SMILES: [O-]C(=O)C(F)(F)F.COc1cc2CC[N+](C)(C)C(Cc3ccc(O)cc3)c2cc1O
Compound: (16alpha,20S,22S,23S)-16,23:22,25-diepoxy-2,22,23-trihydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside
SMILES: C[C@H]1[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O[C@@]2(O)CC(C)(C)O[C@@]12O
Compound: (16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside
SMILES: CC1(C)C[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H]5CC=C6[C@@H](C=C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)C6(C)C)[C@]5(C)C(=O)C[C@]4(C)[C@H]3[C@@](C)(O)[C@]2(O)O1
Compound: (16alpha,20R,24S)-16,24-epoxy-2,20,25-trihydroxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside
SMILES: [H][C@@]12C[C@@]3(C)[C@]4([H])CC=C5[C@@]([H])(C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@@]1([H])[C@@](C)(O)C(=O)C[C@H](O2)C(C)(C)O
Compound: Methylripariochromene A
SMILES: COc1cc2C=CC(C)(C)Oc2c(OC)c1OC
Compound: (16alpha,20R,24R)-24N,25-carbamoyloxy-2,16,20-trihydroxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside
SMILES: C[C@@](O)([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)C(=O)C[C@H]1NC(=O)OC1(C)C
Compound: (16alpha,20R,24S)-2,16,20,25-tetrahydroxy-24-methoxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside
SMILES: CO[C@@H](CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)C(C)(C)O
Compound: cucurbitacin K 2-O-beta-D-glucopyranoside
SMILES: CC(C)(O)[C@@H](O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Compound: cucurbitacin J 2-O-beta-D-glucopyranoside
SMILES: CC(C)(O)[C@H](O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Compound: (16alpha,20R)-20,24-epoxy-2,16-dihydroxy-25,26,27-trinorcucurbita-1,5,23-triene-3,11,22-trione 2-O-beta-Dglucopyranoside
SMILES: C[C@@]1(OC=CC1=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Compound: 2-hydroxy-(22-27)-hexanorcucurbita-1,5,16-triene-3,11,20-trione 2-O-beta-D-glucopyranoside
SMILES: CC(=O)C1=CC[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Compound: cucurbitacin E 2-O-beta-D-glucopyranoside
SMILES: CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Compound: cucurbitacin I 2-O-beta-D-glucopyranoside
SMILES: CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Compound: khekadaengoside K
SMILES: CC(=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Compound: bruceolline H
SMILES: CC1(C)C(=O)C(=O)c2c1[nH]c1cc(O)ccc21
Compound: bruceolline I
SMILES: CC1(C)[C@@H](O)C(=O)c2c1[nH]c1cc(O)ccc21
Compound: bruceolline J
SMILES: CC1(C)[C@@H](O)C(=O)c2c1[nH]c1ccccc21
Compound: bruceolline K
SMILES: CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)c2c1[nH]c1ccccc21
Compound: bruceolline L
SMILES: CC(C)[C@@H](O)C(=O)c1c[nH]c2ccccc12
Compound: bruceolline M
SMILES: CC(C)(O)C(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12
Compound: bruceolline N
SMILES: CC(C)(O)[C@@H](O)C[C@]1(O)C(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12
Compound: bruceolline E
SMILES: CC1(C)C(=O)C(=O)c2c1[nH]c1ccccc21
Compound: bruceolline F
SMILES: CC(C)(O)[C@@H](O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12
Compound: yadanziolide T
SMILES: CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@H]3[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2[C@@]13C
Compound: yadanziolide U
SMILES: CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@H]3[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2[C@@]13C
Compound: yadanziolide V
SMILES: CC1=CC(=O)OC1[C@@]1(C)C[C@H]2OC(=O)[C@H](O)[C@H]3[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1[C@@]23C
Compound: bruceine D
SMILES: CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O
Compound: yadanziolide B
SMILES: CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(CO)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O
Compound: chartaceone A
SMILES: OC(=O)CCCC(\C=C\c1ccccc1)c1c(O)cc2OC(CC(=O)c2c1O)c1ccccc1
Compound: (+-)-chartaceone B
SMILES: OC(=O)CCC\C=C\C(c1ccccc1)c1c(O)cc2OC(CC(=O)c2c1O)c1ccccc1
Compound: (+-)-chartaceone C
SMILES: OC(=O)CCC\C=C\C(c1ccccc1)c1c(O)c(C(\C=C\CCCC(O)=O)c2ccccc2)c2OC(CC(=O)c2c1O)c1ccccc1
Compound: (+-)-chartaceone D
SMILES: OC(=O)CCC\C=C\C(c1ccccc1)c1c(O)c(C(CCCC(O)=O)\C=C\c2ccccc2)c2OC(CC(=O)c2c1O)c1ccccc1
Compound: (+-)-chartaceone E
SMILES: OC(=O)CCC\C=C\C(c1ccccc1)c1c(O)c(C(CCCC(O)=O)\C=C\c2ccccc2)c(O)c2C(=O)CC(Oc12)c1ccccc1
Compound: (+-)-chartaceone F
SMILES: OC(=O)CCCC(\C=C\c1ccccc1)c1c(O)c(C(CCCC(O)=O)\C=C\c2ccccc2)c2OC(CC(=O)c2c1O)c1ccccc1
Compound: Tracheloside
SMILES: COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC
Compound: Methysergide maleate
SMILES: C1=2C=3C=4[C@](N(C[C@@H](C4)C(N[C@@H](CC)CO)=O)C)(CC1=CN(C2C=CC3)C)[H].C(=C\C(O)=O)\C(O)=O
Compound: Hinesol beta-D-fucopyranoside, (rel)-
SMILES: C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CCC=C3C)[C@H](O)[C@@H](O)[C@H]1O
Compound: rel-(2R,5S,10S)-6,10-Dimethyl-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]spiro[4.5]dec-6-en-8-one
SMILES: C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CC(=O)C=C3C)[C@H](O)[C@@H](O)[C@H]1O
Compound: rel-(2R,5S,7S,10S)-10-Methyl-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]-6-methylenespiro[4.5]decan-7-ol
SMILES: C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CC[C@H](O)C3=C)[C@H](O)[C@@H](O)[C@H]1O
Compound: rel-(4S,5S,7R)-1,4-Dimethyl-7-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]spiro[4.4]non-1-ene-2-carbaldehyde
SMILES: C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CC(C=O)=C3C)[C@H](O)[C@@H](O)[C@H]1O
Compound: rel-(2R,5S,7R,10S)-7-Hydroperoxy-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]-10-methyl-6-methylenespiro[4.5]-decane
SMILES: C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CC[C@@H](OO)C3=C)[C@H](O)[C@@H](O)[C@H]1O
Compound: rel-(2R,5S,10S)-10-Methyl-6-methylene-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]spiro[4.5]decan-8-one
SMILES: C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CCC(=O)C3=C)[C@H](O)[C@@H](O)[C@H]1O
Compound: 13-oxo-9Z,11E-ODE
SMILES: C(CCCC(O)=O)CCC\C=C/C=C/C(CCCCC)=O
Compound: (2Z,4R)-hydroxynon-2-enoic acid
SMILES: CCCCC[C@@H](O)\C=C/C(O)=O
Compound: Methysticin
SMILES: COC1=CC(=O)O[C@H](C1)\C=C\c1ccc2OCOc2c1
Compound: 4-(beta-D-glucopyranosyloxy)-3-methoxybenzoic acid
SMILES: COc1cc(ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: klymollin A
SMILES: CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@@H](C)C(=O)CC[C@@]3(C)OC(C)=O)[C@H]2[C@](O)(CCl)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Compound: klymollin B
SMILES: CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@H](C)C(=O)CC[C@@]3(C)OC(C)=O)[C@H]2[C@](O)(CCl)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Compound: klymollin C
SMILES: CC(C)[C@@H]1C2[C@H]3O[C@H](CC(=C)[C@@H](O)CC[C@@]3(C)OC(C)=O)[C@H]2[C@]2(CO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Compound: klymollin D
SMILES: CC(C)[C@H]1C[C@H](OC(C)=O)[C@@]2(CO2)[C@@H]2[C@H]3CC(=C)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@H](O3)[C@H]12
Compound: klymollin E
SMILES: CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@](C)(O)[C@H](CC[C@@]3(C)OC(C)=O)OC(C)=O)[C@H]2[C@]2(CO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Compound: klymollin F
SMILES: CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]11CO1
Compound: klymollin G
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]11CO1
Compound: klymollin H
SMILES: CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@](C)(O)[C@H](CC[C@@]3(C)OC(C)=O)OC=O)[C@H]2[C@]2(CO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Compound: Saccharumoside A
SMILES: COc1cc(ccc1O)C(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Metiamide
SMILES: CNC(=S)NCCSCc1nc[nH]c1C
Compound: Saccharumoside B
SMILES: COc1cc(ccc1O)C(=O)OC[C@H]1O[C@@H](Oc2ccc(CO)cc2OC)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Saccharumoside C
SMILES: COC(=O)c1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
Compound: Saccharumoside D
SMILES: [H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccc(O)c(c1)C(=O)OC
Compound: 3,4,5-trimethoxyphenyl-1-O-beta-D-apiofuranosyl-(1->6)-O-beta-D-glucopyranoside
SMILES: COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
Compound: 4-hydroxymethyl-2-methoxyphenyl-1-O-beta-D-apiofuranosyl-(1->6)-O-beta-D-glucopyranoside
SMILES: COc1cc(CO)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Compound: Icariside E4
SMILES: COc1cc(ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]1Oc2c(OC)cc(CCCO)cc2[C@H]1CO
Compound: koaburside
SMILES: COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
Compound: vanilloloside
SMILES: COc1cc(CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: Annosquacin-I, (rel)-
SMILES: [H][C@@]1(CC[C@@]([H])(O1)[C@@]1([H])CC[C@@]([H])(O1)[C@@H](O)CCCC(O)CCCCCCCCCCC)[C@H](O)CCCCCCCC1=C[C@H](C)OC1=O
Compound: Annosquatin-I, (rel)-
SMILES: [H][C@]1(CC[C@@H](CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@]1([H])CC[C@]([H])(O1)[C@@H](O)[C@@H](O)CCCC
Compound: metipranolol
SMILES: CC(C)NCC(O)COc1cc(C)c(OC(C)=O)c(C)c1C
Compound: Annosquatin-II, (rel)-
SMILES: [H][C@]1(CC[C@@H](CCCCCCCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@]1([H])CC[C@]([H])(O1)[C@@H](O)CCCCC
Compound: uvarigrandin A
SMILES: [H][C@@]1(CC[C@@]([H])(O1)[C@@]1([H])CC[C@@]([H])(O1)[C@H](O)CCCCCCCCC[C@H](O)CCC1=C[C@H](C)OC1=O)[C@H](O)CCCCCCCCCC
Compound: bullatacin
SMILES: [H][C@@]1(CC[C@@]([H])(O1)[C@@]1([H])CC[C@@]([H])(O1)[C@H](O)CCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O)[C@@H](O)CCCCCCCCCC
Compound: squamostatin-A
SMILES: [H][C@]1(CC[C@@H](CCCCCCCCCC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@@]1([H])CC[C@@]([H])(O1)[C@@H](O)CCC[C@@H](O)CCCCCC
Compound: squamostatin-D
SMILES: [H][C@]1(CC[C@@H](CCCCCCCCCC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@@]1([H])CC[C@@]([H])(O1)[C@@H](O)CCCCCCCCCC
Compound: Biexcisusin A, (rel)-
SMILES: [H][C@]12C[C@H](O)[C@@]3([H])[C@]4(C)[C@H](C[C@H](OC(C)=O)C(C)(C)[C@@]4([H])[C@@H](O)C[C@]3(C1)C(=O)[C@]2(O)CC[C@@]1(O)C(=O)[C@@]23C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O)OC(C)=O
Compound: Biexcisusin B, (rel)-
SMILES: [H][C@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]4(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@@]4([H])[C@@H](O)C[C@]3(C1)C1=C2CC[C@@]2(O1)C(=O)[C@@]13C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]1([H])[C@H](C[C@@]2([H])C3)OC(C)=O)OC(C)=O
Compound: Biexcisusin C, (rel)-
SMILES: [H][C@]12C[C@H](OC(C)=O)[C@]3([H])[C@@](C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]34C)OC(C)=O)(C1)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O
Compound: Biexcisusin D, (rel)-
SMILES: [H][C@]12C[C@H](OC(C)=O)[C@]3([H])[C@@](C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]34C)OC(C)=O)(C1)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23CC(=O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O
Compound: Biexcisusin E, (rel)-
SMILES: [H][C@]12C[C@H](OC(C)=O)[C@]3([H])[C@@](CC(=O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]34C)OC(C)=O)(C1)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O
Compound: longirostrerone A
SMILES: CCC(C)CC(C)\C=C(C)\C=C\C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@]2(C)OC1=O)[C@@H]1[C@@H](C)C[C@@H](O)CC1=O
Compound: longirostrerone B
SMILES: CCC(C)CC(C)\C=C(C)\C=C\C(=O)C[C@H]1C2=COC(=CC2=CC(=O)[C@]1(C)O)[C@@H]1[C@@H](C)C[C@@H](O)CC1=O
Compound: longirostrerone C
SMILES: CCC(C)CC(C)\C=C(C)\C=C\C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@]2(C)OC1=O)[C@@H]1[C@@H](C)CC=CC1=O
Compound: Jadomycin DNV
SMILES: CCC[C@H]1N2C(OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O
Compound: Jadomycin DNL
SMILES: CCCC[C@H]1N2C(OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O
Compound: luteolin-4'-O-beta-D-glucopyranoside
SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2cc(=O)c3c(O)cc(O)cc3o2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: oleuropein (dialdehyde form)
SMILES: C\C=C(\C=O)C(CC=O)CC(=O)OCCc1ccc(O)c(O)c1
Compound: oleuropein (aldehyde form)
SMILES: CC1OC=C(OC(C)=O)C(CC(=O)OCCc2ccc(O)c(O)c2)C1C=O
Compound: metoclopramide hydrochloride
SMILES: O.Cl.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
Compound: canadaline
SMILES: COc1ccc(C[C@H]2N(C)CCc3cc4OCOc4cc23)c(C=O)c1OC
Compound: capnoidine
SMILES: [H][C@]1(OC(=O)c2c3OCOc3ccc12)[C@]1([H])N(C)CCc2cc3OCOc3cc12
Compound: nantenine
SMILES: [H][C@@]12Cc3cc4OCOc4cc3-c3c(OC)c(OC)cc(CCN1C)c23
Compound: thalictricavine
SMILES: [H][C@]12[C@@H](C)c3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21
Compound: parfumine
SMILES: COc1cc2CCN(C)[C@@]3(Cc4ccc5OCOc5c4C3=O)c2cc1O
Compound: (Z)-3-(2-methyl-1-butenyl)pyridine
SMILES: CC\C(C)=C/c1cccnc1
Compound: dysolenticin A
SMILES: CC(C)(O)[C@@]1(O)CC(COC1=O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
Compound: dysolenticin B
SMILES: CC(C)=C[C@H]1OC(=O)C(=C1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
Compound: dysolenticin C
SMILES: C[C@@]12CC[C@H]3C(=CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@@]1(C)CC[C@H]2C1=CC(O)(CO)OC1=O
Compound: Metocurine
SMILES: COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc3ccc(C[C@H]4c5cc(Oc1c2)c(OC)cc5CC[N+]4(C)C)cc3
Compound: dysolenticin D
SMILES: CC(C)C(=O)C1(O)CC(CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
Compound: dysolenticin E
SMILES: CC(C)C(=O)C1(O)CC(CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
Compound: dysolenticin F
SMILES: CCO[C@@]1(CC(CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)[C@@H]1OC1(C)C
Compound: dysolenticin G
SMILES: CC(=O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
Compound: 24,25-epoxytirucall-7-ene-3,23-dione
SMILES: CC(CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
Compound: dysolenticin H
SMILES: CC1(C)O[C@H]1C(=O)CC([C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(O)=O
Compound: dysolenticin I
SMILES: COC(=O)C(CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
Compound: laxiracemosin H
SMILES: C[C@@]12CC[C@H]3C(=CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@@]1(C)CC[C@H]2C1=CC(=O)NC1=O
Compound: Dysolenticin J
SMILES: [H][C@]12CC[C@@]3(C)[C@@H](CC[C@]3(C)C1=CC[C@@]1([H])C(C)(C)[C@H](O)CC[C@]21C)C1=CC(=O)NC1=O
Compound: 3-oxo-24,25,26,27-tetranortirucall-7-ene-23(21)-lactone
SMILES: [H][C@@]1(COC(=O)C1)[C@]1([H])CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C
Compound: Metocurine iodide
SMILES: [I-].[I-].C=12[C@@]3([N+](C)(CCC1C=C(C(=C2OC4=CC=C(C=C4)C[C@@]5([N+](CCC6=C5C=C(OC=7C(OC)=CC=C(C3)C7)C(=C6)OC)(C)C)[H])OC)OC)C)[H]
Compound: 3-hydroxy-24,25,26,27-tetranortirucall-7-ene-23(21)-lactone
SMILES: C[C@@]12CC[C@H]3C(=CC[C@H]4C(C)(C)[C@H](O)CC[C@]34C)[C@@]1(C)CC[C@H]2C1COC(=O)C1
Compound: 3beta,22S-dihydroxytirucalla-7,24-dien-23-one
SMILES: C[C@@H]([C@H](O)C(=O)C=C(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
Compound: cneorin-NP36
SMILES: C[C@@H]([C@@H]1O[C@@H]1C1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
Compound: alphitonin
SMILES: Oc1cc2OC(O)(Cc3ccc(O)c(O)c3)C(=O)c2c(O)c1
Compound: Pseudopterosin G-J aglycone
SMILES: [H][C@@]12CC[C@H](C)c3c(O)c(O)c(C)c([C@@H](C[C@@H]1C)C=C(C)C)c23
Compound: Malabaricone C
SMILES: Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Compound: Farinamycin
SMILES: NC(=O)C1=C(N)[C@@H](O)[C@H](O)[C@@H](Nc2cc(ccc2O)-c2nc3c(O)cccc3c(=O)[nH]2)C1=O
Compound: physalin B
SMILES: C[C@@]12OC(=O)[C@]3(O)CC[C@H]4[C@@H](CC=C5CC=CC(=O)[C@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@@H]1CO5
Compound: physalin D
SMILES: C[C@@]12OC(=O)[C@]3(O)CC[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@@H]1CO5
Compound: physalin F
SMILES: C[C@@]12OC(=O)[C@]3(O)CC[C@H]4[C@@H](C[C@H]5O[C@]55CC=CC(=O)[C@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@@H]1CO5
Compound: physalin G
SMILES: C[C@@]12OC(=O)[C@]3(O)CC[C@H]4[C@@H](C[C@H](O)C5=CC=CC(=O)[C@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@@H]1CO5
Compound: berkeleydione
SMILES: COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3C(C)=C4CC(=O)OC(C)(C)C4=CC[C@]13C)C(=O)[C@](C)(O)C2=O
Compound: berkeleytrione
SMILES: COC(=O)[C@@]12C(=C)[C@@](C)(C[C@@H]3[C@]1(C)CC=C1C(C)(C)C(=O)C[C@@H](O)[C@@]31C)C(=O)[C@](C)(O)C2=O
Compound: preaustinoid A
SMILES: [H][C@]12CC[C@@]3(C)[C@@]([H])(C[C@]4(C)C(=C)[C@@]3(C(=O)OC)C(=O)[C@@](C)(O)C4=O)[C@]1(C)CCC(=O)C2(C)C
Compound: berkeleyone A
SMILES: COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O
Compound: berkeleyone B
SMILES: COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)C4=CC[C@]13C)C(=O)[C@](C)(O)C2=O
Compound: preaustinoid A1
SMILES: [H][C@@]12C[C@]3(C)C(=C)[C@@](C(=O)OC)(C(=O)[C@@](C)(O)C3=O)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CCC(=O)OC1(C)C
Compound: berkeleyone C
SMILES: COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@](C)(CCC(O)=O)C(=CC[C@]13C)C(C)=C)C(=O)[C@](C)(O)C2=O
Compound: Talathermophilin C
SMILES: CC1(C)Oc2ccc3c(C[C@@H]4NC(=O)CNC4=O)c([nH]c3c2C=C1)C(C)(C)C=C
Compound: Talathermophilin D
SMILES: C[C@@H]1NC(=O)[C@H](Cc2c([nH]c3c4C=CC(C)(C)Oc4ccc23)C(C)(C)C=C)NC1=O
Compound: Talathermophilin E
SMILES: CC(C)(C=C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)CNC1=O
Compound: Cyclo(glycyltryptophyl)
SMILES: O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
Compound: Talathermophilins A
SMILES: CC1(C)Oc2ccc3c(\C=C4/NC(=O)CNC4=O)c([nH]c3c2C=C1)C(C)(C)C=C
Compound: Talathermophilins B
SMILES: C[C@@H]1NC(=O)\C(NC1=O)=C\c1c([nH]c2c3C=CC(C)(C)Oc3ccc12)C(C)(C)C=C
Compound: (-)-Cereolactam
SMILES: C[C@@H]1Oc2c(c(O)c3NC(=O)c4c(O)cc(C)c2c34)C1(C)C
Compound: (-)-Trypethelone
SMILES: C[C@@H]1OC2=C(C(=O)C(=O)c3cc(O)cc(C)c23)C1(C)C
Compound: (-)-Cereoaldomine
SMILES: C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c23)C1(C)C
Compound: Omubioside
SMILES: CC1(C)Oc2ccc(CCC(O)=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c2C=C1
Compound: Katimborine
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@H](O)[C@@H](CO)O[C@H]1Oc1cc(=O)n(C)c2ccccc12
Compound: rutarin
SMILES: [C@H]1(OC=2C=3O[C@H](C(C)(C)O)CC3C=C4C2OC(=O)C=C4)[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)O
Compound: metoprolol
SMILES: COCCc1ccc(OCC(O)CNC(C)C)cc1
Compound: Seselin
SMILES: CC1(C)Oc2ccc3ccc(=O)oc3c2C=C1
Compound: suberosin
SMILES: C1=2OC(=O)C=CC1=CC(=C(C2)OC)CC=C(C)C
Compound: 7-demethylsuberosin
SMILES: C1=2OC(=O)C=CC1=CC(=C(C2)O)CC=C(C)C
Compound: Haploperoside
SMILES: COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Compound: 5-Hydroxynoracronycine
SMILES: Cn1c2c(O)cccc2c(=O)c2c(O)cc3OC(C)(C)C=Cc3c12
Compound: 1,5-Dihydroxy-2,3-dimethoxy-10-methyl-9-acridone
SMILES: COc1cc2n(C)c3c(O)cccc3c(=O)c2c(O)c1OC
Compound: 7alpha-Obacunyl acetate
SMILES: [H][C@]12O[C@@]11[C@@](C)(CC[C@]3([H])[C@@]4(C)C=CC(=O)OC(C)(C)[C@]4([H])C[C@@H](OC(C)=O)[C@@]13C)[C@H](OC2=O)c1ccoc1
Compound: Merulin A, (rel)-
SMILES: CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@H]3O
Compound: Merulin B, (rel)-
SMILES: CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@@]3(O)CO
Compound: Merulin C, (rel)-
SMILES: [H][C@@]12C[C@]3(CC[C@]1(O)CO)C(C)(C)C=CC(=O)[C@@]3(C)OO2
Compound: Metoprolol succinate
SMILES: C(CC(O)=O)C(O)=O.O(CC(CNC(C)C)O)C1=CC=C(C=C1)CCOC.O(CC(CNC(C)C)O)C1=CC=C(C=C1)CCOC
Compound: Merulin D
SMILES: CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@]3(O)CO
Compound: Steperoxide A
SMILES: [H][C@@]12C[C@]3(CC[C@@H]1O)C(C)(C)CCC(=O)[C@@]3(C)OO2
Compound: Thiocoraline
SMILES: CSC[C@H]1N(C)C(=O)[C@H]2CSSC[C@@H](N(C)C(=O)CNC(=O)[C@H](CSC1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)[C@H](CSC)C(=O)SC[C@H](NC(=O)c1nc3ccccc3cc1O)C(=O)NCC(=O)N2C
Compound: (1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene
SMILES: [H][C@@]12CC[C@](C)([N+]#[C-])[C@]3([H])CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)C=C(C)C)[C@]23[H]
Compound: (1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-2-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene
SMILES: [H][C@@]12CC[C@](C)([N+]#[C-])[C@]3([H])CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)CC(C)=C)[C@]23[H]
Compound: (1S,3aR,4S,6S,6aS,9aS,9bS)-9a-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylidene-2,3,3a,4,5,6,6a,8,9,9b-decahydro-1H-phenalene
SMILES: [H][C@@]12CC[C@H](C)[C@]3(CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)CC(C)(C)[N+]#[C-])[C@]23[H])[N+]#[C-]
Compound: (1S,3aR,3a1S,4S,6S,6aS,9aR)-1-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylenedodecahydro-1H-phenalene
SMILES: [H][C@@]12CC[C@](C)([N+]#[C-])[C@]3([H])CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)CC(C)(C)[N+]#[C-])[C@]23[H]
Compound: 2-Bromo-N-methyltryptamine
SMILES: CNCCc1c(Br)[nH]c2ccccc12
Compound: 3-Bromo-N-methyltyramine
SMILES: CNCCc1ccc(O)c(Br)c1
Compound: 6-Bromo-N-methyltryptamine
SMILES: CNCCc1c[nH]c2cc(Br)ccc12
Compound: Metoprolol tartrate
SMILES: [C@@H]([C@H](C(O)=O)O)(C(O)=O)O.O(CC(CNC(C)C)O)C1=CC=C(C=C1)CCOC.O(CC(CNC(C)C)O)C1=CC=C(C=C1)CCOC
Compound: 6-Hydroxytetrahydro-beta-carboline
SMILES: Oc1ccc2[nH]c3CNCCc3c2c1
Compound: Betaine homarine
SMILES: C[n+]1ccccc1C([O-])=O
Compound: 3,7-dimethylisoguanine
SMILES: Cn1cnc2n(C)c(=O)nc(N)c12
Compound: 1,3,7-trimethylisoguanine
SMILES: Cn1cnc2n(C)c(=O)n(C)c(=N)c12
Compound: Glionitrin B
SMILES: CS[C@]1(CO)N(C)C(=O)[C@]2(Cc3ccc(cc3N2C1=O)[N+]([O-])=O)SC
Compound: Serinolamide A
SMILES: CCCCCCCCCCCCC\C=C\CCC(=O)N(C)[C@H](CO)COC
Compound: (1Z)-3-Acetoxy-1-propen-1-yl 5-methyleneoctadecanoate
SMILES: CCCCCCCCCCCCCC(=C)CCCC(=O)O\C=C/COC(C)=O
Compound: daibucarboline A
SMILES: COc1cc2c3cc(O)ccc3[nH]c2c(Cc2ccc(O)cc2)n1
Compound: daibucarboline B
SMILES: COc1cc2c3cc(O)ccc3[nH]c2c(n1)C(=O)c1ccc(O)cc1
Compound: daibucarboline C
SMILES: COc1cc2c([nH]c3ccc(O)c(O)c23)c(Cc2ccc(O)cc2)n1
Compound: metoxuron
SMILES: COC1=C(Cl)C=C(NC(=O)N(C)C)C=C1
Compound: daibulactone A, (rel)-
SMILES: [H][C@]12OC(=O)C(C[C@@H](OC(C)=O)\C=C(C)\Cc3occ(C)c13)=C2
Compound: daibulactone B, (rel)-
SMILES: [H][C@@]12CCC3=C[C@@]([H])(OC3=O)c3c(CO)coc3C[C@@]1(C)O2
Compound: daibuoxide
SMILES: [H][C@]12[C@@H](C)CCC[C@@]1(O)[C@]1(C)CC[C@@H]2C(C)(C)O1
Compound: isolinderalactone
SMILES: [H][C@@]12OC(=O)C(=C)[C@]1([H])[C@](C)(Cc1occ(C)c21)C=C
Compound: linderalactone
SMILES: [H][C@]12OC(=O)C(CCC=C(C)Cc3occ(C)c13)=C2
Compound: pseudoneolinderane
SMILES: [H][C@]12CCC3=C[C@@]([H])(OC3=O)c3c(C)coc3C[C@]1(C)O2
Compound: linderadin
SMILES: [H][C@@]12CC[C@]34O[C@@H]3[C@@]([H])(OC4=O)c3c(C)coc3C[C@]1(C)O2
Compound: epicubebol methyl ether
SMILES: [H][C@]12[C@@H](CC[C@@H](C)[C@]11CC[C@@](C)(OC)[C@]21[H])C(C)C
Compound: hiiranlactone C
SMILES: [H][C@]1(CC2=C(C)C(=O)OC2=C[C@@]1(C)C=C)C(=C)C(=O)OC
Compound: sericealactone, (rel)-
SMILES: COC(=O)C(=C)[C@@H]1CC2=C(C)C(=O)O[C@@]2(O)C[C@@]1(C)C=C
Compound: trichlorfon
SMILES: COP(=O)(OC)C(O)C(Cl)(Cl)Cl
Compound: methyl linoleate
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC
Compound: rac-1-monopalmitoylglycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)CO
Compound: licoricidin
SMILES: COc1c(CC=C(C)C)c(O)cc2OC[C@H](Cc12)c1ccc(O)c(CC=C(C)C)c1O
Compound: licorisoflavan A
SMILES: COc1cc2OC[C@H](Cc2c(OC)c1CC=C(C)C)c1ccc(O)c(CC=C(C)C)c1O
Compound: glyasperin D
SMILES: COc1cc2OC[C@H](Cc2c(OC)c1CC=C(C)C)c1ccc(O)cc1O
Compound: allolicoisoflavone A
SMILES: CC(C)=CCc1cc(c(O)cc1O)-c1coc2cc(O)cc(O)c2c1=O
Compound: glycyrin
SMILES: COc1cc2oc(=O)c(cc2c(OC)c1CC=C(C)C)-c1ccc(O)cc1O
Compound: glycycoumarin
SMILES: COc1c(CC=C(C)C)c(O)cc2oc(=O)c(cc12)-c1ccc(O)cc1O
Compound: vestitol
SMILES: COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1
Compound: glyasperin C
SMILES: COc1c(CC=C(C)C)c(O)cc2OC[C@H](Cc12)c1ccc(O)cc1O
Compound: metronidazole
SMILES: Cc1ncc(n1CCO)[N+]([O-])=O
Compound: glycycarpan
SMILES: COc1c2CCC(C)(C)Oc2cc2OC[C@@H]3[C@@H](Oc4cc(O)c(CCC(C)(C)O)cc34)c12
Compound: dihydrolicoisoflavone A
SMILES: CC(C)=CCc1c(O)ccc(C2COc3cc(O)cc(O)c3C2=O)c1O
Compound: glyasperin F
SMILES: CC1(C)CCc2c(O)ccc(C3COc4cc(O)cc(O)c4C3=O)c2O1
Compound: semilicoisoflavone B
SMILES: CC1(C)Oc2c(O)cc(cc2C=C1)-c1coc2cc(O)cc(O)c2c1=O
Compound: licoricone
SMILES: COc1cc(O)c(c(OC)c1CC=C(C)C)-c1coc2cc(O)ccc2c1=O
Compound: edudiol
SMILES: COc1c(CC=C(C)C)c(O)cc2OC[C@@H]3[C@@H](Oc4cc(O)ccc34)c12
Compound: 1-methoxyficifolinol
SMILES: COc1c(CC=C(C)C)c(O)cc2OC[C@@H]3[C@@H](Oc4cc(O)c(CC=C(C)C)cc34)c12
Compound: kanzonol P
SMILES: COc1cc2OC[C@@H]3[C@@H](Oc4cc(O)ccc34)c2c(OC)c1CC=C(C)C
Compound: licocoumarone
SMILES: COc1c(CC=C(C)C)c(O)cc2oc(cc12)-c1ccc(O)cc1O
Compound: gancaonin I
SMILES: COc1cc2oc(cc2c(OC)c1CC=C(C)C)-c1ccc(O)cc1O
Compound: licoarylcoumarin
SMILES: COc1cc(O)c(c2oc(=O)c(cc12)-c1ccc(O)cc1O)C(C)(C)C=C
Compound: Sphaeropsidin B
SMILES: [H][C@]12C(C)(C)CCC[C@@]11C(=O)O[C@]2(O)[C@H](O)C2=C[C@](C)(CC[C@]12O)C=C
Compound: ent-11beta-acetoxykaur-16-en-18-ol
SMILES: [H][C@@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]4(C)CCC[C@](C)(CO)[C@@]4([H])CC[C@@]3(CC1=C)C2
Compound: ent-11alpha-hydroxy-18-acetoxykaur-16-ene
SMILES: [H][C@@]12C[C@@H](O)[C@@]3([H])[C@]4(C)CCC[C@](C)(COC(C)=O)[C@@]4([H])CC[C@@]3(CC1=C)C2
Compound: desoximetasone
SMILES: [H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: ent-14beta-hydroxy-18-acetoxykaur-16-ene
SMILES: [H][C@@]12CC[C@@]3([H])[C@]4(C)CCC[C@](C)(COC(C)=O)[C@@]4([H])CC[C@@]3(CC1=C)[C@@H]2O
Compound: ent-7alpha-hydroxy-18-acetoxykaur-16-ene
SMILES: [H][C@@]12CC[C@@]3([H])[C@]4(C)CCC[C@](C)(COC(C)=O)[C@@]4([H])C[C@@H](O)[C@@]3(CC1=C)C2
Compound: withalongolide A
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(CO)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1
Compound: withalongolide B
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(CO)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(C)C(=O)O1
Compound: withalongolide C
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1
Compound: withalongolide D
SMILES: CO[C@H]1CC(=O)[C@]2(CO)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3C[C@H]3O[C@@]23[C@H]1O)[C@H](C)[C@H]1CC(C)=C(CO)C(=O)O1
Compound: withalongolide E
SMILES: CO[C@H]1CC(=O)[C@]2(C)[C@H]3[C@@H](O)C[C@]4(C)[C@H](CC[C@H]4[C@@H]3C[C@H]3O[C@@]23[C@H]1O)[C@H](C)[C@H]1CC(C)=C(CO)C(=O)O1
Compound: withalongolide F
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1
Compound: withalongolide H
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)C(=O)O1
Compound: withalongolide I
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC(=O)[C@]4(CO)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC(C)=C(CO)C(=O)O1
Compound: withalongolide J
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(CO)[C@H]3CC[C@]12C)[C@H]1CC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C)C(=O)O1
Compound: withalongolide K
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H](O)c4cccc(O)c4[C@H]3CC[C@]12C)[C@H]1CC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C)C(=O)O1
Compound: withalongolide L
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C([C@H]3CC[C@]12C)C(=O)C[C@H](O)C4)[C@H]1CC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C)C(=O)O1
Compound: withalongolide M
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@]12C)C(=O)C[C@H](O)C4)[C@H]1CC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C)C(=O)O1
Compound: withalongolide N
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC(=O)C4=C(CC[C@@H](O)C4)[C@H]3CC[C@]12C)[C@H]1CC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C)C(=O)O1
Compound: sitoindoside IX
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1
Compound: alpha-methyl-L-tyrosine
SMILES: C[C@](N)(Cc1ccc(O)cc1)C(O)=O
Compound: withaferin A
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1
Compound: 2,3-dihydro-3beta-methoxy withaferin A
SMILES: CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3C[C@H]3O[C@@]23[C@H]1O)[C@H](C)[C@H]1CC(C)=C(CO)C(=O)O1
Compound: viscosalactone B
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1
Compound: 2,3-dihydro-3beta-O-sulfate withaferin A
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)[C@H](CC(=O)[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O)[C@H]1CC(C)=C(CO)C(=O)O1
Compound: 2,3-dihydrowithaferin A
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)CCC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1
Compound: 3alpha,6alpha-epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@H]5CC(=O)[C@](C)([C@H]3CC[C@]12C)[C@@]4(O)[C@H]5O)[C@H]1CC(C)=C(CO)C(=O)O1
Compound: withalongolide G
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)[C@H](CC(=O)[C@]4(CO)[C@H]3CC[C@]12C)OS(O)(=O)=O)[C@H]1CC(C)=C(CO)C(=O)O1
Compound: latrunculol A
SMILES: [H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/[C@H](O)[C@@H](O)CC\C(C)=C/C(=O)O2)O1
Compound: latrunculone A
SMILES: [H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)C(=O)\C=C\C(O)CC\C(C)=C/C(=O)O2)O1
Compound: latrunculol B
SMILES: [H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/[C@H](OC)[C@@H](O)CC\C(C)=C/C(=O)O2)O1
Compound: latrunculone B
SMILES: [H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/CC(=O)CC\C(C)=C/C(=O)O2)O1
Compound: fijianolide D
SMILES: [H][C@]12CC=C[C@@]([H])(C\C=C/C(=O)O[C@H]3C[C@@]([H])(O[C@H]3\C=C\[C@@H]3CC(C)=CC(=O)O3)[C@@H](O)[C@@H](O)CC(=C)C[C@H](C)C1)O2
Compound: aignopsanoic acid A
SMILES: C[C@H]1CCC[C@]2(C)C(=O)\C(CC[C@]12C)=C/C(O)=O
Compound: methyl aignopsanoate
SMILES: COC(=O)\C=C1\CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O
Compound: laulimalide
SMILES: [H][C@]12C[C@H](OC(=O)\C=C/C[C@@]3([H])O[C@@]([H])(CC=C3)C[C@@H](C)CC(=C)C[C@H](O)[C@]1([H])O2)[C@@H](O)\C=C\[C@]1([H])CC(C)=CCO1
Compound: fijianolide A
SMILES: [H][C@]12CC=C[C@@]([H])(C\C=C/C(=O)O[C@H]3C[C@@]([H])(O[C@H]3\C=C\[C@@H]3CC(C)=CCO3)[C@@H](O)[C@@H](O)CC(=C)C[C@H](C)C1)O2
Compound: latrunculin A
SMILES: [H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/C=C/CC\C(C)=C/C(=O)O2)O1
Compound: mycothiazole
SMILES: COC(=O)NCCC(=C)\C=C/C[C@@H](O)C(C)(C)c1nc(C\C=C\CC=C)cs1
Compound: sacrotride A
SMILES: CCCCCCC(C)CCCCCCCCCOC[C@H](O)CO[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: aignopsanoic acid B
SMILES: [H][C@]1(CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O)C(O)C(O)=O
Compound: Mexicanin E
SMILES: C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1C=CC2=O
Compound: apo latrunculin T
SMILES: C[C@@H](CC[C@@H](O)CCCC(=O)c1csc(=O)[nH]1)\C=C/C=C/CC\C(C)=C/C(O)=O
Compound: 20-methoxy-fijianolide A
SMILES: [H][C@]12CC=C[C@@]([H])(C\C=C/C(=O)O[C@H]3C[C@@]([H])(O[C@]3(OC)\C=C\[C@@H]3CC(C)=CCO3)[C@@H](O)[C@@H](O)CC(=C)C[C@H](C)C1)O2
Compound: aignopsane ketal
SMILES: COC(CC1=CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O)OC
Compound: spongia-13(16),14-dien-19-oic acid
SMILES: [H][C@]12CCc3cocc3[C@]1(C)CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O
Compound: lumutinine A
SMILES: [H][C@]12C[C@@]3([H])C(=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1cc4O[C@]5(C)OC[C@@]6([H])[C@]7([H])Cc8c(n(C)c9ccccc89)[C@]([H])(C[C@@]6([H])[C@]5([H])Cc4cc31)N7C)N2C)C(C)=O
Compound: lumutinine B
SMILES: [H][C@]12C[C@@]3([H])C(=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1c4C[C@@]5([H])[C@]6([H])C[C@]7([H])N(C)[C@@]([H])(Cc8c7n(C)c7ccccc87)[C@]6([H])CO[C@@]5(C)Oc4ccc31)N2C)C(C)=O
Compound: lumutinine C
SMILES: [H][C@]12Cc3c(n(C)c4cc5O[C@]6(C)OC[C@@]7([H])[C@]8([H])Cc9c(n(C)c%10ccccc9%10)[C@]([H])(C[C@@]7([H])[C@]6([H])Cc5cc34)N8C)[C@]3([H])C[C@@]([H])([C@H]1CO)C(=CN23)[C@H](C)O
Compound: lumutinine D
SMILES: [H][C@]12Cc3c([nH]c4cc5C[C@@]6([H])[C@]7([H])C[C@]8([H])N(C)[C@@]([H])(Cc9c8n(C)c8ccccc98)[C@]7([H])CO[C@@]6(C)Oc5cc34)[C@]3([H])C[C@@]([H])([C@H]1CO)\C(CN23)=C/C
Compound: alstoumerine
SMILES: [H][C@]12Cc3c(n(C)c4ccccc34)[C@]3([H])C[C@@]([H])([C@H]1CO)C(=CN23)[C@H](C)O
Compound: pouoside A
SMILES: [H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](OC(C)=O)\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C
Compound: Mexicanin I
SMILES: C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](O)[C@@]2(C)[C@H]1C=CC2=O
Compound: pouoside D
SMILES: [H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC(C)=O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](OC(C)=O)\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C
Compound: pouoside B
SMILES: [H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](O)\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C
Compound: pouoside F
SMILES: [H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](O)\C=C(/C)[C@@H](O)C[C@@H]2C(C)=CCC(=O)C2(C)C)C1(C)C
Compound: pouogenin A
SMILES: CC(=O)O[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC\C(C)=C\C[C@@H](O)\C=C(/C)[C@@H](O)C[C@@H]1C(C)=CCC(=O)C1(C)C
Compound: pouogenin B
SMILES: CC(=O)O[C@H](C\C=C(/C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O)\C=C(/C)[C@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)OC(C)=O
Compound: pouogenin C
SMILES: CC(=O)O[C@@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)C(\C)=C\[C@H](O)C\C=C(/C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O
Compound: pouoside G
SMILES: [H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](O)\C=C(/C)[C@H](C[C@@H]2[C@@](C)(O)C=CC(=O)C2(C)C)OC(C)=O)C1(C)C
Compound: pouogenin D
SMILES: CC(=O)O[C@@H](C[C@@H]1[C@@](C)(O)C=CC(=O)C1(C)C)C(\C)=C\[C@H](O)C\C=C(/C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O
Compound: pouoside H
SMILES: [H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](O)\C=C(/C)C(=O)C[C@@H]2[C@@](C)(O)C=CC(=O)C2(C)C)C1(C)C
Compound: pouogenin E
SMILES: CC(=O)O[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC\C(C)=C\C[C@@H](O)\C=C(/C)C(=O)C[C@@H]1[C@@](C)(O)C=CC(=O)C1(C)C
Compound: mexiletine
SMILES: CC(N)COc1c(C)cccc1C
Compound: pouoside I
SMILES: [H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(=C)[C@@H](CC\C(C)=C\C[C@@H](OC(C)=O)\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C
Compound: Apetaline A
SMILES: [H][C@]12CCN(C(=O)[C@@H](NC(=O)C(\C)=N/O)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1
Compound: Apetaline B
SMILES: [H][C@]12CCN(C(=O)[C@H](C(C)C)N3CN(C)[C@@H](C)C3=O)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1
Compound: 1,3,7-trimethyluric acid
SMILES: CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C
Compound: Epimauritine A
SMILES: [H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@@H](C)N(C)C)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1
Compound: Epimauritine A N-oxide
SMILES: [H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@@H](C)[N+](C)(C)[O-])C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1
Compound: Mauritine A N-oxide
SMILES: [H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)[N+](C)(C)[O-])C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1
Compound: Apetaline C
SMILES: [H][C@]12CCN(C(=O)[C@@H](NC(=O)C(C)N(C)C=O)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1
Compound: mauritine A
SMILES: [H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1
Compound: mauritine F
SMILES: [H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1