MonarchInit/C3PO huggingface dataset:
Compound: 2,4-dinitro-1-naphthol
SMILES: Oc1c(cc([N+]([O-])=O)c2ccccc12)[N+]([O-])=O
Compound: Medicagenic acid 3-O-triglucoside
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@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2C1)C(O)=O
Compound: 2,4-dinitrophenetole
SMILES: CCOc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Compound: UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N
Compound: UDP-N,N'-diacetylbacillosamine(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O
Compound: 2-nitroimidazole
SMILES: [O-][N+](=O)c1ncc[nH]1
Compound: cannabidiolate
SMILES: [H][C@]1(C=C(C)CC[C@H]1C(C)=C)c1c(O)cc(CCCCC)c(C([O-])=O)c1O
Compound: UDP-N-acetyl-alpha-D-galactosamine(2-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate(2-)
SMILES: O[C@H]1C[C@H](N=C(C1)C([O-])=O)C([O-])=O
Compound: (+)-medicarpin
SMILES: [H][C@]12COc3cc(O)ccc3[C@@]1([H])Oc1cc(OC)ccc21
Compound: hycanthone(1+)
SMILES: CC[NH+](CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
Compound: pppA2'p5'A2'p5'A
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]3[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]3n3cnc4c(N)ncnc34)O[C@H]2n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: 2-(morpholin-4-yl)ethanol
SMILES: OCCN1CCOCC1
Compound: fumigaclavine A(1+)
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[NH+]2C
Compound: fumigaclavine B(1+)
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](O)[C@@H](C)C[NH+]2C
Compound: fumigaclavine C(1+)
SMILES: [H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[NH+]2C)C(C)(C)C=C
Compound: 2-hydroxybenzoyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O
Compound: medroxyprogesterone
SMILES: C1[C@]2([C@]3([C@@]([C@@]4(C(=CC(CC4)=O)[C@H](C3)C)C)(CC[C@@]2([C@@](C1)(O)C(=O)C)C)[H])[H])[H]
Compound: (2Z)-2-hydroxypenta-2,4-dienoate
SMILES: O\C(=C/C=C)C([O-])=O
Compound: (+)-larreatricin
SMILES: C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)cc1
Compound: (+)-3'-hydroxylarreatricin
SMILES: C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)c(O)c1
Compound: mycophenolate sodium
SMILES: [Na+].COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC([O-])=O
Compound: fumigaclavine B
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](O)[C@@H](C)CN2C
Compound: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]4CO)[C@@H](O)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[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: (R)-3-ammonio-3-phenylpropanoate
SMILES: [NH3+][C@H](CC([O-])=O)c1ccccc1
Compound: fumigaclavine A
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)CN2C
Compound: medroxyprogesterone acetate
SMILES: C1[C@]2([C@]3([C@@]([C@@]4(C(=CC(CC4)=O)[C@H](C3)C)C)(CC[C@@]2([C@@](C1)(OC(C)=O)C(=O)C)C)[H])[H])[H]
Compound: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[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: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-Glcp6S
SMILES: C[C@@H]1O[C@@H](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](O)C(O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc6S
SMILES: C[C@@H]1O[C@@H](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](NC(C)=O)C(O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](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](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](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](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)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](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-L-fucosyl-(1->3)-N-acetyl-beta-D-glucosamine
SMILES: C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: UDP-N-acetyl-alpha-D-galactosamine
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: mefenamic acid
SMILES: Cc1cccc(Nc2ccccc2C(O)=O)c1C
Compound: cortistatin A
SMILES: [H][C@@]12CC[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C
Compound: (R)-3-amino-3-phenylpropanoic acid
SMILES: N[C@H](CC(O)=O)c1ccccc1
Compound: cortistatin B
SMILES: [H][C@@]12C[C@H](O)[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C
Compound: cortistatin C
SMILES: [H][C@@]12CC(=O)[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C
Compound: cortistatin D
SMILES: [H][C@@]12CC(=O)[C@](O)(c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C
Compound: 1-deoxy-3-dehydrosphinganine
SMILES: CCCCCCCCCCCCCCCC(=O)[C@H](C)N
Compound: 1-deoxymethyl-3-dehydrosphinganine(1+)
SMILES: CCCCCCCCCCCCCCCC(=O)C[NH3+]
Compound: UDP-N,N'-diacetylbacillosamine
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O
Compound: cortistatin E
SMILES: [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC1=CC3=CC[C@H](C[C@]33CC[C@]21O3)N(C)C)[C@H](C)CCC1CCN(C)CC1C
Compound: sporulenol
SMILES: C[C@H](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C)C1=CCC(C)=CC1
Compound: pyochelin I
SMILES: [H][C@@]1(CSC(=N1)c1ccccc1O)[C@@]1([H])SC[C@H](N1C)C(O)=O
Compound: pyochelin II
SMILES: [H][C@@]1(CSC(=N1)c1ccccc1O)[C@]1([H])SC[C@H](N1C)C(O)=O
Compound: 1-deoxymethyl-3-dehydrosphinganine
SMILES: CCCCCCCCCCCCCCCC(=O)CN
Compound: 1-deoxymethylsphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)CN
Compound: 9-cis-beta-carotene
SMILES: CC(/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: Mefloquine hydrochloride
SMILES: C12=C(C(=CC(=N1)C(F)(F)F)[C@@H]([C@]3(CCCCN3)[H])O)C=CC=C2C(F)(F)F.Cl
Compound: carlactone
SMILES: CC(\C=C\C1=C(C)CCCC1(C)C)=C\OC1OC(=O)C(C)=C1
Compound: (2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal
SMILES: CC(\C=C\C=O)=C/C=C/O
Compound: 9-cis-10'-apo-beta-carotenal
SMILES: [H]C(=O)\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C
Compound: 4-methylheptane
SMILES: CCCC(C)CCC
Compound: Megaphone
SMILES: CO[C@@H]1C[C@](CC=C)([C@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)C(=O)C=C1
Compound: N,N'-(p-xylylidene)bis(aminoguanidine) dihydrochloride
SMILES: Cl.Cl.[H]C(=NN=C(N)N)c1ccc(cc1)C([H])=NN=C(N)N
Compound: N,N'-(p-xylylidene)bis(aminoguanidine)
SMILES: [H]C(=NNC(N)=N)c1ccc(cc1)C([H])=NNC(N)=N
Compound: carboxynorspermidine
SMILES: NCCCNCC[C@H](N)C(O)=O
Compound: (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid
SMILES: O[C@H]1C[C@H](N=C(C1)C(O)=O)C(O)=O
Compound: geranyl acetone
SMILES: CC(=O)CC\C=C(/C)CCC=C(C)C
Compound: pseudoionone
SMILES: CC(=O)\C=C\C=C(/C)CCC=C(C)C
Compound: alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-)
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[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)CCC=C(C)C)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: Megastachine
SMILES: C[C@@H](O)[C@H]1[C@H]2[C@@H](OC1=O)[C@@H]1C[C@@H](C)C=C3N4CCC[C@@]13[C@@H]2CCC4
Compound: beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-)
SMILES: [H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[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)CCC=C(C)C)[C@@H]4NC(C)=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO
Compound: beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-)
SMILES: [H][C@]1(O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[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)CCC=C(C)C)[C@@H]3NC(C)=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO
Compound: [beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-)
SMILES: [H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OC[C@@H](O)[C@]3([H])O[C@@H](O[C@H](CO)[C@]4([H])O[C@@H](OC[C@@H](O)[C@]5([H])O[C@@H](O[C@H](CO)[C@]6([H])O[C@@H](OC[C@@H](O)[C@]7([H])O[C@@H](O[C@H](CO)[C@]8([H])O[C@@H](OC[C@@H](O)[C@]9([H])O[C@@H](O[C@H](CO)[C@]%10([H])O[C@@H](OC[C@@H](O)[C@]%11([H])O[C@@H](O[C@H](CO)[C@]%12([H])O[C@@H](OC[C@@H](O)[C@]%13([H])O[C@@H](O[C@H](CO)[C@]%14([H])O[C@@H](OC[C@@H](O)[C@]%15([H])O[C@@H](O[C@H](CO)[C@]%16([H])O[C@@H](OC[C@@H](O)[C@]%17([H])O[C@@H](O[C@H](CO)[C@]%18([H])O[C@@H](OC[C@@H](O)[C@]%19([H])O[C@@H](O[C@H](CO)[C@]%20([H])O[C@@H](OC[C@@H](O)[C@]%21([H])O[C@@H](O[C@H](CO)[C@]%22([H])O[C@@H](OC[C@@H](O)[C@]%23([H])O[C@@H](O[C@H](CO)[C@]%24([H])O[C@@H](OC[C@@H](O)[C@]%25([H])O[C@@H](O[C@H](CO)[C@]%26([H])O[C@@H](OC[C@@H](O)[C@]%27([H])O[C@@H](O[C@H](CO)[C@]%28([H])O[C@@H](OC[C@@H](O)[C@]%29([H])O[C@@H](O[C@H](CO)[C@]%30([H])O[C@@H](O[C@H]%31[C@H](C)O[C@@H](O[C@H]%32[C@H](O)[C@@H](CO)O[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)CCC=C(C)C)[C@@H]%32NC(C)=O)[C@H](O)[C@@H]%31O)[C@H](O)[C@H]%30O)[C@H](O)[C@H]%29O)[C@H](O)[C@H]%28O)[C@H](O)[C@H]%27O)[C@H](O)[C@H]%26O)[C@H](O)[C@H]%25O)[C@H](O)[C@H]%24O)[C@H](O)[C@H]%23O)[C@H](O)[C@H]%22O)[C@H](O)[C@H]%21O)[C@H](O)[C@H]%20O)[C@H](O)[C@H]%19O)[C@H](O)[C@H]%18O)[C@H](O)[C@H]%17O)[C@H](O)[C@H]%16O)[C@H](O)[C@H]%15O)[C@H](O)[C@H]%14O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO
Compound: 2'-deamino-2'-hydroxyneamine(3+)
SMILES: [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 2'-deamino-2'-hydroxy-6'-dehydroparomamine(2+)
SMILES: [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Compound: 1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium
SMILES: C[N+]1(CCCCC1)Cc1ccc(cc1)C(=O)NCCO
Compound: 1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium chloride
SMILES: [Cl-].C[N+]1(CCCCC1)Cc1ccc(cc1)C(=O)NCCO
Compound: conduritol
SMILES: OC1C=CC(O)C(O)C1O
Compound: 3-(4-carboxybutanamido)-1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium
SMILES: C[N+]1(CCCC(C1)NC(=O)CCCC(O)=O)Cc1ccc(cc1)C(=O)NCCO
Compound: megestrol
SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C
Compound: alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)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](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H](O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: conduritol A
SMILES: O[C@H]1C=C[C@@H](O)[C@H](O)[C@@H]1O
Compound: 2'-deamino-2'-hydroxyneamine
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (+)-conduritol B
SMILES: O[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O
Compound: 2'-deamino-2'-hydroxy-6'-dehydroparomamine
SMILES: N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Compound: (-)-conduritol B
SMILES: O[C@@H]1C=C[C@@H](O)[C@H](O)[C@H]1O
Compound: beta-carotene 15,15'-epoxide
SMILES: CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C1OC1\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: 15,15'-dihydroxy-beta-carotene
SMILES: CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(O)C(O)\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: megestrol acetate
SMILES: [H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C
Compound: 1-D-1,2-anhydro-myo-inositol
SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H]2O[C@H]2[C@@H]1O
Compound: 1-L-1,2-anhydro-myo-inositol
SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@H]2O[C@H]2[C@H]1O
Compound: conduritol epoxide
SMILES: OC1C(O)C(O)C2OC2C1O
Compound: attenoside
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@](C)(CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CO[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)C=C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: (22R)-22-hydroxycholesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)C
Compound: (S)-(+)-4-(5-carboxypentyl)methamphetamine
SMILES: CN[C@@H](C)Cc1ccc(CCCCCC(O)=O)cc1
Compound: lyciumoside IV
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@](C)(CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol
SMILES: [H][C@]1(O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[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)CCC=C(C)C)[C@@H]3NC(C)=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO
Compound: nicotianoside I
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@](C)(CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CO[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O)[C@H]1O
Compound: nicotianoside II
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2COC(=O)CC(O)=O)O[C@@](C)(CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CO[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O)[C@H]1O
Compound: (-)-lariciresinol
SMILES: COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c2ccc(O)c(OC)c2)ccc1O
Compound: (-)-pinoresinol
SMILES: [H][C@@]12CO[C@@H](c3ccc(O)c(OC)c3)[C@]1([H])CO[C@H]2c1ccc(O)c(OC)c1
Compound: (+)-lariciresinol
SMILES: COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2ccc(O)c(OC)c2)ccc1O
Compound: (+)-secoisolariciresinol
SMILES: COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
Compound: 4-(3-methylbut-2-enyl)-L-abrine zwitterion
SMILES: C[NH2+][C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C([O-])=O
Compound: N-acetylcarnosine
SMILES: CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Compound: Melampodin A
SMILES: COC(=O)C1=C/[C@H]2O[C@H]2\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@H]\1O
Compound: beta-damascenone
SMILES: C\C=C\C(=O)C1=C(C)C=CCC1(C)C
Compound: farnesyl acetone
SMILES: CC(=O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[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)CCC=C(C)C)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: 3-(2-methoxyethoxy)propanoic acid
SMILES: COCCOCCC(O)=O
Compound: 2-(2-methoxyethoxy)propanoic acid
SMILES: COCCOC(C)C(O)=O
Compound: beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol
SMILES: [H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[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)CCC=C(C)C)[C@@H]4NC(C)=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO
Compound: N-(ethoxycarbonyl)-4-hydroxyproline
SMILES: CCOC(=O)N1CC(O)CC1C(O)=O
Compound: 2,3-epoxygerianial
SMILES: CC(C)=CCCC1(C)OC1C=O
Compound: N-(methoxyacetyl)-4-hydroxyproline
SMILES: COCC(=O)N1CC(O)CC1C(O)=O
Compound: Melampodinin
SMILES: COC(=O)C1=C/[C@H]2O[C@H]2\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)[C@H]\1OC(C)=O
Compound: geranate
SMILES: CC(C)=CCC\C(C)=C\C([O-])=O
Compound: (Z)-2,3-dehydroadipyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/CCC([O-])=O
Compound: dihydrocurcumin
SMILES: COc1cc(CCC(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Compound: tetrahydrocurcumin
SMILES: COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O
Compound: geranic acid
SMILES: CC(C)=CCC\C(C)=C\C(O)=O
Compound: 3-hydroxy-alpha-ionone
SMILES: CC(=O)\C=C\C1C(C)=CC(O)CC1(C)C
Compound: cyclo(L-leucyl-L-leucyl)
SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O
Compound: glucoheptonic acid
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O
Compound: MK-2206
SMILES: NC1(CCC1)c1ccc(cc1)-c1nc2ccn3c(n[nH]c3=O)c2cc1-c1ccccc1
Compound: perifosine
SMILES: CCCCCCCCCCCCCCCCCCOP([O-])(=O)OC1CC[N+](C)(C)CC1
Compound: beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->4)-[alpha-D-GalN-(1->2)]-[alpha-D-Glc-(1->3)]-beta-D-Man-(1->4)-[beta-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo
SMILES: [H]C(=O)N[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](C)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]6CO)O[C@@H]6[C@H](O)C[C@@](O)(O[C@]6([H])[C@H](O)CO)C(O)=O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4NC(C)=O)O[C@@H]3C(N)=O)O[C@@H]2C(N)=O)[C@H](O)[C@H]1O
Compound: Brialalepolide A
SMILES: [H][C@@]12OC(=O)[C@]3(C)O[C@]13[C@@H](OC(C)=O)[C@@]1([H])[C@](C)(O)[C@H](OC(C)=O)C=C[C@]1(C)[C@@H](O)C[C@@H](OC(C)=O)\C(C)=C/2
Compound: Brialalepolide B
SMILES: [H][C@@]12OC(=O)[C@]3(C)O[C@]13[C@@H](OC(C)=O)[C@@]1([H])[C@](C)(O)[C@H](OC(C)=O)C=C[C@]1(C)[C@@H](O)C[C@@H](OC(=O)CCCCC)\C(C)=C/2
Compound: Brialalepolide C
SMILES: [H][C@@]12OC(=O)[C@]3(C)O[C@]13[C@@H](OC(C)=O)[C@@]1([H])[C@](C)(O)[C@H](OC(C)=O)C=C[C@]1(C)[C@@H](O)C[C@@H](OC(=O)CCCCCCC)\C(C)=C/2
Compound: lupinacidin C
SMILES: CC[C@H](C)CCc1c(O)c(C)c(O)c2C(=O)c3cccc(O)c3C(=O)c12
Compound: Melannin
SMILES: COc1cc2oc(=O)cc(-c3ccc(O)cc3)c2cc1O
Compound: azadiradione
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)C=C3[C@]12C)c1ccoc1
Compound: nimbocinol
SMILES: C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]3(C)C1=CC(=O)[C@H]2c1ccoc1
Compound: 7-benzoylnimbocinol
SMILES: C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]3(C)C1=CC(=O)[C@H]2c1ccoc1
Compound: 15-hydroxyazadiradione
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)C(O)=C3[C@]12C)c1ccoc1
Compound: 17-hydroxyazadiradione
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@@]3(O)c3ccoc3)[C@]12C
Compound: epoxyazadiradione
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)[C@H]4O[C@@]34[C@]12C)c1ccoc1
Compound: 7-deacetyl-7-benzoylepoxyazadiradione
SMILES: [C@]123[C@](C(=O)[C@]([C@@]1(CC[C@@]4([C@]5(C=CC(C([C@@]5(C[C@H]([C@@]24C)OC(=O)C6=CC=CC=C6)[H])(C)C)=O)C)[H])C)(C7=COC=C7)[H])([H])O3
Compound: 17-epiazadiradione
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C3[C@]12C)c1ccoc1
Compound: 17-epi-17-hydroxyazadiradione
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@]3(O)c3ccoc3)[C@]12C
Compound: 7-acetyl-16,17-dehydro-16-hydroxyneotrichilenone
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C(O)=C3c3ccoc3)[C@]12C
Compound: Melarsoprol
SMILES: Nc1nc(N)nc(Nc2ccc(cc2)[As]2SCC(CO)S2)n1
Compound: azadiradionolide
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C=C3[C@]12C)C1=CCOC1=O
Compound: 20,21,22,23-tetrahydro-23-oxoazadirone
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C3[C@]12C)C1COC(=O)C1
Compound: desfuranoazadiradione
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)CC(=O)C=C3[C@]12C
Compound: 1,3-diacetylvilasinin
SMILES: CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]3[C@@H](OC[C@]13C)[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](CC=C12)c1ccoc1
Compound: 3-acetyl-7-tigloylvilasinin lactone
SMILES: C\C=C(/C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@H]2[C@](C)([C@@H](O)C[C@H]3OC(C)=O)[C@H]2CC[C@@]3(C)[C@H](C4COC(=O)C4)C(=O)C=C3[C@]12C
Compound: 7-deacetylgedunin
SMILES: CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3ccoc3)[C@@]2(C)C=CC1=O
Compound: 7-deacetyl-7-benzoylgedunin
SMILES: CC1(C)[C@@H]2C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3ccoc3)[C@@]2(C)C=CC1=O
Compound: nimolicinol
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@]3(O)c3ccoc3)[C@]12C
Compound: 7-deacetyl-17-epinimolicinol
SMILES: CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@]4(C)C3=CC(=O)O[C@@]4(O)c3ccoc3)[C@@]2(C)C=CC1=O
Compound: vepaol
SMILES: CO[C@@H]1C[C@@]2(O)[C@@H](O1)O[C@H]1C[C@@H]2[C@]2(C)O[C@]12[C@@]1(C)[C@@H]2[C@](O)(OC[C@]22[C@H]3[C@@H](OC[C@@]3([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]1O)C(=O)OC
Compound: 23-epivepaol
SMILES: CO[C@H]1C[C@@]2(O)[C@@H](O1)O[C@H]1C[C@@H]2[C@]2(C)O[C@]12[C@@]1(C)[C@@H]2[C@](O)(OC[C@]22[C@H]3[C@@H](OC[C@@]3([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]1O)C(=O)OC
Compound: 3-acetyl-11-methoxy-1-tigloylazadirachtinin
SMILES: COC(=O)[C@@]1(OC)OC[C@@]23[C@H]4[C@@H](OC[C@@]4([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]2O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@]56O)[C@]4(O)[C@@]2(C)[C@H]13
Compound: nimbin
SMILES: COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](OC(C)=O)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC
Compound: 6-deacetylnimbin
SMILES: COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](O)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC
Compound: 6-acetylnimbandiol
SMILES: COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](OC(C)=O)[C@H]2[C@](C)(O)C=CC(=O)[C@]12C
Compound: 28-deoxonimbolide
SMILES: COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23
Compound: ohchinin acetate
SMILES: COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)\C=C\c1ccccc1
Compound: salannin
SMILES: COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)C(\C)=C\C
Compound: melezitose
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[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: 2',3'-dihydrosalannin
SMILES: CCC(C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](c6ccoc6)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@H]23
Compound: 3-deacetylsalannin
SMILES: COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3O)OC(=O)C(\C)=C\C
Compound: 17-defurano-17-oxosalannin
SMILES: COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3CC(=O)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)C(\C)=C\C
Compound: alpha-nimolactone
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)OC(=O)C=C3[C@]12C
Compound: beta-nimolactone
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)OC(=O)C=C3[C@]12C
Compound: Malyngamide 3
SMILES: CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(CC(=O)CC(=O)NC[C@H](O)CC(=O)OC)=C/Cl)OC
Compound: cocosamide A
SMILES: CC(C)[C@@H]1NC(=O)C(C)(C)[C@H](CCCC=C)OC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O
Compound: cocosamide B
SMILES: CC(C)[C@@H]1NC(=O)C(C)(C)[C@H](CCCC#C)OC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O
Compound: malyngamide A
SMILES: CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(C\C(OC)=C/C(=O)N1CC(OC)=CC1=O)=C\Cl)OC
Compound: malyngamide B
SMILES: CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(C\C(OC)=C/C(=O)N1CC(O)CC1=O)=C\Cl)OC
Compound: majusculamide A
SMILES: CCCCCCCC(=O)[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O
Compound: majusculamide B
SMILES: CCCCCCCC(=O)[C@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O
Compound: (-)-Pericosine Do
SMILES: COC(=O)C1=C[C@@H](O)[C@H](O)[C@H](O)[C@H]1Cl
Compound: N,N'-Methyleno-didemnin A
SMILES: CC[C@H](C)[C@H]1NC(=O)[C@H]([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)N1CN(C)[C@@H](CC(C)C)C1=O
Compound: didemnidine A
SMILES: NCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccccc12
Compound: Didemnidine B
SMILES: NCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12
Compound: didemnimide A
SMILES: O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]cn1
Compound: didemnimide B
SMILES: Brc1ccc2c(c[nH]c2c1)C1=C(C(=O)NC1=O)c1c[nH]cn1
Compound: didemnimide C
SMILES: Cn1cncc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12
Compound: didemnimide D
SMILES: Cn1cncc1C1=C(C(=O)NC1=O)c1c[nH]c2cc(Br)ccc12
Compound: Veraguamide A
SMILES: CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C
Compound: Veraguamide B
SMILES: CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C
Compound: Veraguamide C
SMILES: CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C
Compound: Veraguamide D
SMILES: CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C
Compound: Veraguamide E
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C1=O)[C@@H](C)CC
Compound: Veraguamide F
SMILES: CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)N(C)C1=O
Compound: Veraguamide G
SMILES: CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC=C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C
Compound: Dolastatin 16
SMILES: CC(C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@@H]1C)C(C)C)[C@H](C)Cc1ccccc1
Compound: Veraguamide H, (rel)-
SMILES: CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C
Compound: Veraguamide I, (rel)-
SMILES: CCCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1C)C(C)C)[C@@H](C)CC
Compound: Melicopicine
SMILES: COc1c(OC)c(OC)c2c(c1OC)n(C)c1ccccc1c2=O
Compound: Veraguamide J
SMILES: CCCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1C)C(C)C)C(C)C
Compound: Veraguamide K
SMILES: CCOC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)CCCC#CBr)C(C)C)[C@@H](C)CC
Compound: Veraguamide L
SMILES: CCOC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)CCCC#CBr)C(C)C)C(C)C
Compound: tephrocandidin A
SMILES: COc1cc(O)c(\C=C/C(C)(C)O)c2O[C@@H](CC(=O)c12)c1ccccc1
Compound: tephrocandidin B
SMILES: COc1cc(O)c(\C=C/C(C)(C)O)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1
Compound: candidachalcone
SMILES: COc1cc(O)c(\C=C/C(C)(C)O)c(O)c1C(=O)\C=C\c1ccc(O)cc1
Compound: 1beta-hydroxy-6,7alpha-dihydroxyeudesm-4(15)-ene
SMILES: CC(C)[C@]1(O)CC[C@@]2(C)[C@H](O)CCC(=C)[C@@H]2[C@H]1O
Compound: (+)-pisatin
SMILES: [H][C@]12Oc3cc4OCOc4cc3[C@@]1(O)COc1cc(OC)ccc21
Compound: 6'-O-cinnamoylmussaenosidic acid, (rel)-
SMILES: [H][C@]1(O[C@H](COC(=O)\C=C\c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(O)=O)[C@]2([H])CC[C@@](C)(O)[C@]12[H]
Compound: rel-6'-O-cinnamoyl-8-O-(6'-O-cinnamoylglucopyranosyl)mussaenosidic acid
SMILES: [H][C@]1(O[C@H](COC(=O)\C=C\c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(O)=O)[C@]2([H])CC[C@](C)(O[C@@H]3O[C@H](COC(=O)\C=C\c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@]12[H]
Compound: Melicopine
SMILES: COc1c2OCOc2c2n(C)c3ccccc3c(=O)c2c1OC
Compound: (2E,6E)-8-{[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-2,6-dimethylocta-2,6-dienoic acid
SMILES: C\C(CC\C=C(/C)C(=O)OC\C=C(/C)CC\C=C(/C)C(O)=O)=C/CO
Compound: (2E,6E)-8-{[(2E,6E)-8-acetoxy-2,6-dimethylocta-2,6-dienoyl]oxy}-2,6-dimethylocta-2,6-dienoic acid
SMILES: CC(=O)OC\C=C(/C)CC\C=C(/C)C(=O)OC\C=C(/C)CC\C=C(/C)C(O)=O
Compound: 8-O-cinnamoylmussaenosidic acid
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(O)=O)[C@@]2([H])CC[C@](C)(OC(=O)\C=C\c3ccccc3)[C@@]12[H]
Compound: Eucomic acid, (-)-
SMILES: OC(=O)C[C@](O)(Cc1ccc(O)cc1)C(O)=O
Compound: vandateroside I, (-)-
SMILES: OC[C@H]1O[C@@H](Oc2ccc(COC(=O)C[C@](O)(Cc3ccc(O)cc3)C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: vandateroside II, (-)-
SMILES: OC[C@H]1O[C@@H](Oc2ccc(COC(=O)C[C@](O)(Cc3ccc(O)cc3)C(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: vandateroside III, (-)-
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](OC(=O)\C=C\c2ccccc2)[C@H]1O)O[C@@](CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)(Cc1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Compound: pisonin A
SMILES: COc1cc2occc(=O)c2c(O)c1OC
Compound: pisonin B
SMILES: COc1c(O)cc2oc(C)cc(=O)c2c1O
Compound: melittin
SMILES: CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Compound: pisonin C
SMILES: COc1c(O)cc2occc(=O)c2c1O
Compound: pisonin D
SMILES: Oc1c2OCOc2cc2occc(=O)c12
Compound: pisonin E
SMILES: Cc1cc(=O)c2c(O)c3OCOc3cc2o1
Compound: pisonin F
SMILES: Cc1c(O)cc(O)c2c1occc2=O
Compound: pisonivanone
SMILES: Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1O
Compound: pisonivanol
SMILES: COc1c(O)cc2O[C@@H]([C@@H](O)C(=O)c2c1OC)c1ccccc1
Compound: pisonianone
SMILES: COc1c(O)c(C)c2occ(-c3ccccc3O)c(=O)c2c1O
Compound: pisoniamide
SMILES: COc1ccc(CCNC(=O)\C=C\c2ccccc2)cc1
Compound: pisonolic acid
SMILES: COC(=O)[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@@]3(CC[C@@]12C)C(O)=O
Compound: 5-hydroxy-6,7-dimethoxy-2-methylchromone
SMILES: COc1cc2oc(C)cc(=O)c2c(O)c1OC
Compound: Mellitoxin
SMILES: CC(=C)C1(O)[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O
Compound: leptorumol
SMILES: Cc1c(O)c(C)c2occc(=O)c2c1O
Compound: (2S)-2'-hydroxydemethoxymatteucinol
SMILES: Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccccc1O
Compound: (2R,3R)-3-hydroxy-5-methoxy-6,7- methylenedioxyflavanone
SMILES: COc1c2OCOc2cc2O[C@@H]([C@@H](O)C(=O)c12)c1ccccc1
Compound: (R)-N-trans-feruloyloctopamine
SMILES: COc1cc(\C=C\C(=O)NC[C@H](O)c2ccc(O)cc2)ccc1O
Compound: eugenin
SMILES: COc1cc(O)c2c(c1)oc(C)cc2=O
Compound: noreugenin
SMILES: Cc1cc(=O)c2c(O)cc(O)cc2o1
Compound: dihydrooroxylin A
SMILES: COc1c(O)cc2OC(CC(=O)c2c1O)c1ccccc1
Compound: 6,8-dimethylisogenistein
SMILES: Cc1c(O)c(C)c2occ(-c3ccccc3O)c(=O)c2c1O
Compound: N-trans-feruloyl-4'-O-methyldopamine
SMILES: COc1ccc(CCNC(=O)\C=C\c2ccc(O)c(OC)c2)cc1O
Compound: trans-methylferulate
SMILES: COC(=O)\C=C\c1ccc(O)c(OC)c1
Compound: Melochinone
SMILES: COc1c(C)[nH]c2ccc3c(CCCC=C3c3ccccc3)c2c1=O
Compound: syringaldehyde
SMILES: COc1cc(C=O)cc(OC)c1O
Compound: pterolinus A
SMILES: COc1ccc(cc1O)-c1c(C)oc2cc(OC)c(O)cc12
Compound: pterolinus B
SMILES: COc1cc2oc(c(C)c2cc1O)-c1ccc(O)cc1
Compound: pterolinus C
SMILES: COc1ccc(cc1O)[C@H]1Oc2cc(OC)c(OC)cc2[C@@H]1C
Compound: pterolinus D
SMILES: COC1=CC(=O)C2(OC2C1=O)C(C)C(O)c1ccc(OC)c(O)c1
Compound: pterolinus E
SMILES: C1(=CC(=O)C(=CC1=O)OC)[C@H]([C@H](C=2C=CC(OC)=C(C2)O)O)C
Compound: Dehydromelanoxin
SMILES: COc1ccc(cc1O)-c1oc2cc(OC)c(O)cc2c1C
Compound: Melanoxin, (-)-
SMILES: COc1ccc(cc1O)[C@H]1Oc2cc(OC)c(O)cc2[C@@H]1C
Compound: pterolinus F
SMILES: COC(=O)c1cc(O)c(cc1O)[C@@H](C=C)c1ccc(OC)c(O)c1
Compound: pterolinus G
SMILES: COc1ccc(cc1O)[C@H](C=C)c1cc(O)c(OC)cc1O
Compound: Melosatin A
SMILES: COc1cc(CCCCCc2ccccc2)c2C(=O)C(=O)Nc2c1OC
Compound: pterolinus H
SMILES: COC1=CC(=O)C(=CC1(O)CC(C)=O)[C@@H](C=C)c1ccc(OC)c(O)c1
Compound: pterolinus I
SMILES: COc1cc2c(cc1O)[C@H](C=C)[C@@]1(C[C@@]2(O)C(=O)C=C1OC)OC
Compound: pterolinus J
SMILES: COc1cc(ccc1O)C1CCOc2cc(OC)c(O)cc12
Compound: melanoxoin
SMILES: COc1ccc(cc1O)C(=O)c1cc(O)c(OC)cc1O
Compound: S-3'-hydroxy-4,4'-dimethoxydalbergione
SMILES: COC1=CC(=O)C(=CC1=O)[C@@H](C=C)c1ccc(OC)c(O)c1
Compound: melannein
SMILES: COc1ccc(cc1O)-c1cc(=O)oc2cc(OC)c(O)cc12
Compound: chermesinone A
SMILES: CC[C@H](C)C(=O)C[C@H]1C2=COC(C)=CC2=CC(=O)[C@]1(C)O
Compound: chermesinone B
SMILES: CC[C@H](C)C(=O)[C@@H]1[C@H]2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O
Compound: chermesinone C
SMILES: CC[C@H](C)C(=O)[C@@H]1[C@H]2[C@@H]3[C@@H](O)OC(C)=CC3=CC(=O)[C@]2(C)OC1=O
Compound: 6'-O-desmethylterphenyllin
SMILES: COc1c(O)c(c(O)cc1-c1ccc(O)cc1)-c1ccc(O)cc1
Compound: Melosatin B
SMILES: O=C1Nc2cccc(CCCCCc3ccccc3)c2C1=O
Compound: 3-hydroxy-6'-O-desmethylterphenyllin
SMILES: COc1c(O)c(c(O)cc1-c1ccc(O)cc1)-c1ccc(O)c(O)c1
Compound: 3,3''-dihydroxy-6'-O-desmethylterphenyllin
SMILES: COc1c(O)c(c(O)cc1-c1ccc(O)c(O)c1)-c1ccc(O)c(O)c1
Compound: 3''-deoxy-6'-O-desmethylcandidusin B
SMILES: COc1c(cc(O)c2c3cc(O)c(O)cc3oc12)-c1ccc(O)cc1
Compound: 6'-desmethylcandidusin B
SMILES: COc1c(cc(O)c2c1oc1cc(O)c(O)cc21)-c1ccc(O)c(O)c1
Compound: Gusanlungionoside A
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]1O[C@H](C)\C=C\[C@]1([H])C(C)=CC(=O)CC1(C)C
Compound: Gusanlungionoside B
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]1O[C@H](C)\C=C\[C@@]1([H])C(C)=CC(=O)CC1(C)C
Compound: Gusanlungionoside C
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]1O[C@H](C)CC[C@]1([H])C(C)=CC(=O)CC1(C)C
Compound: Gusanlungionoside D
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]1O[C@H](C)CC[C@@]1([H])C(C)=CC(=O)CC1(C)C
Compound: N-trans-feruloyl-3-methoxytyramine
SMILES: COc1cc(CCNC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Compound: thalifolin
SMILES: COc1cc2CCN(C)C(=O)c2cc1O
Compound: meloxicam
SMILES: CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O
Compound: p-hydroxybenzyl alcohol
SMILES: OCc1ccc(O)cc1
Compound: N-methylcorydaldine
SMILES: COc1cc2CCN(C)C(=O)c2cc1OC
Compound: (2R,3S,4S)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol
SMILES: COc1cc(cc(OC)c1O)[C@@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12
Compound: (2S,3R,4R)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol
SMILES: COc1cc(cc(OC)c1O)[C@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)Cc2cc(OC)c(O)c(OC)c12
Compound: (2R,3S,4R)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol
SMILES: COc1cc(cc(OC)c1O)[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12
Compound: (2S,3R,4S)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol
SMILES: COc1cc(cc(OC)c1O)[C@@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)Cc2cc(OC)c(O)c(OC)c12
Compound: cryptocaryol A
SMILES: CCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1CC=CC(=O)O1
Compound: cryptocaryol B
SMILES: CCCCCCCCCCCCCCC[C@@H](C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1CC=CC(=O)O1)OC(C)=O
Compound: cryptocaryol C
SMILES: CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O
Compound: cryptocaryol D
SMILES: CCCCCCCCCCCCCCC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O
Compound: cryptocaryol E
SMILES: CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O
Compound: 9-O-angeloyl-8,10-dehydrothymol
SMILES: C\C=C(\C)C(=O)OCC(=C)c1ccc(C)cc1O
Compound: 9-(3-methylbutanoyl)-8,10-dehydrothymol
SMILES: CC(C)CC(=O)OCC(=C)c1ccc(C)cc1O
Compound: Eupatobenzofuran, (rel)-
SMILES: C\C=C(\C)C(=O)O[C@@H]1Oc2cc(C)ccc2[C@@]1(C)O
Compound: 2-hydroxy-2,6-dimethylbenzofuran-3(2H)-one
SMILES: Cc1ccc2C(=O)C(C)(O)Oc2c1
Compound: 1-(2-hydroxy-4-methylphenyl)propan-1,2-dione
SMILES: CC(=O)C(=O)c1ccc(C)cc1O
Compound: 9-acetoxy-8,10-epoxythymol 3-O-tiglate
SMILES: C\C=C(/C)C(=O)Oc1cc(C)ccc1C1(COC(C)=O)CO1
Compound: 9-acetoxy-8,10-dehydrothymol 3-O-tiglate
SMILES: C\C=C(/C)C(=O)Oc1cc(C)ccc1C(=C)COC(C)=O
Compound: 9-acetoxythymol 3-O-tiglate
SMILES: C\C=C(/C)C(=O)Oc1cc(C)ccc1C(C)COC(C)=O
Compound: 9-hydroxy-8,10-dehydrothymol
SMILES: Cc1ccc(C(=C)CO)c(O)c1
Compound: 9-isobutyryloxy-8,10-dehydrothymol
SMILES: CC(C)C(=O)OCC(=C)c1ccc(C)cc1O
Compound: 8-methoxy-9-O-isobutyrylthymol
SMILES: COC(C)(COC(=O)C(C)C)c1ccc(C)cc1O
Compound: 8-methoxy-9-O-angeloylthymol
SMILES: COC(C)(COC(=O)C(\C)=C/C)c1ccc(C)cc1O
Compound: 10-acetoxy-8-hydroxy-9-O-angeloylthmol
SMILES: C\C=C(\C)C(=O)OCC(O)(COC(C)=O)c1ccc(C)cc1O
Compound: 3',4',4a',9a'-tetrahydro-6,7'-dimethylspiro[benzofuran-3(2H),2'-pyrano[2,3-b]benzofuran]-2,4a'-diol
SMILES: [H][C@@]12Oc3cc(C)ccc3[C@]1(O)CC[C@@]1(O2)[C@@H](O)Oc2cc(C)ccc12
Compound: 1-[2-hydroxy-4-(hydroxymethyl)phenyl]ethan-1-one
SMILES: CC(=O)c1ccc(CO)cc1O
Compound: Hofmeisterin II
SMILES: Cc1ccc(C(=O)CCC(=O)c2ccc(C)cc2O)c(O)c1
Compound: Euparin
SMILES: CC(=C)c1cc2cc(C(C)=O)c(O)cc2o1
Compound: taraxasterol acetate
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(=C)[C@@H](C)[C@]21[H]
Compound: ananolignan B
SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc3OCOc3c1OC)[C@@H](OC(C)=O)[C@@H](C)[C@H](C)C2=O
Compound: ananolignan C
SMILES: COc1cc2[C@@H](O)[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: ananolignan D
SMILES: COc1cc2[C@@H](O)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: ananolignan E
SMILES: COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: ananolignan F
SMILES: COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: ananolignan G
SMILES: CCC(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC
Compound: ananolignan H
SMILES: COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(=O)C(C)C)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: ananolignan I
SMILES: CCCC(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC
Compound: ananolignan J
SMILES: CCC(C)C(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC
Compound: ananolignan K
SMILES: COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(=O)c3ccccc3)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: ananolignan L
SMILES: COc1cc2[C@H](OC(=O)C(\C)=C\C)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: ananolignan M
SMILES: COc1cc2[C@H](OC(=O)C(\C)=C/C)[C@@H](C)[C@@H](C)[C@@H](OC(=O)C(C)C)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: ananolignan N
SMILES: CCCC(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(=O)C(\C)=C/C)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC
Compound: Isogomisin O
SMILES: COc1cc2C[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: Kadsurin, (-)-
SMILES: COc1cc2C[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: Ananosin A
SMILES: COc1cc2[C@H](OC(=O)C(\C)=C\C)[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: interiotherin C
SMILES: COc1cc2[C@H](OC(=O)C(\C)=C/C)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: Yunnankadsurin B
SMILES: COc1cc2C[C@H](C)[C@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: ajubractin A
SMILES: CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1
Compound: ajubractin B
SMILES: CC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1
Compound: ajubractin C
SMILES: CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1
Compound: menadiol
SMILES: Cc1cc(O)c2ccccc2c1O
Compound: ajubractin D
SMILES: CC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1
Compound: clerodin
SMILES: C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1
Compound: 3-epi-caryoptin
SMILES: C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CC[C@H](OC(C)=O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1
Compound: ajugapitin
SMILES: CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1
Compound: 14,15-dihydroclerodin
SMILES: C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2CCO[C@H]2O1
Compound: 3-epi-14,15-dihydrocaryoptin
SMILES: C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CC[C@H](OC(C)=O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2CCO[C@H]2O1
Compound: ivain II
SMILES: CC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1
Compound: 14,15-dihydroajugapitin
SMILES: CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1
Compound: ajubractin E
SMILES: C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CC[C@H](O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2CCO[C@H]2O1
Compound: 15-hydroxyajubractin C
SMILES: CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1
Compound: 14-hydro-15-hydroxyajugachin A
SMILES: CC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1
Compound: 14-hydro-15-hydroxyajugapitin
SMILES: CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1
Compound: 15-epi-lupulin B
SMILES: CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@@H](OC)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1
Compound: lamesticumin A
SMILES: COC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(C)=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)C(=C)CC[C@H]1C(C)(C)O
Compound: 3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid
SMILES: CCOC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(C)=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)C(=C)CC[C@H]1C(C)(C)O
Compound: lamesticumin B
SMILES: COC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C(C)=CC[C@H]1C(C)(C)O
Compound: lamesticumin C
SMILES: CC1=C(CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC1=O
Compound: lamesticumin D
SMILES: CC1=C(CC[C@H]2C(=C)CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2C[C@H]1O
Compound: lamesticumin E
SMILES: COC(=O)CC[C@@]1(C)[C@@H](C[C@@H](O)C(C)=C1CC[C@H]1C(=C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C)C(C)=C
Compound: lamesticumin F
SMILES: C\C(CC\C=C(/C)CC[C@@H](O)C(C)(C)O)=C/CC[C@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@]12C
Compound: lansic acid 3-ethyl ester
SMILES: CCOC(=O)CC[C@@]1(C)[C@@H](CCC(=C)[C@@H]1CC[C@H]1C(C)=CC[C@@H](C(C)=C)[C@]1(C)CCC(O)=O)C(C)=C
Compound: ethyl lansiolate
SMILES: CCOC(=O)CC[C@@]1(C)[C@@H](CC=C(C)[C@@H]1CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C)C(C)=C
Compound: lansic acid
SMILES: CC(=C)[C@@H]1CCC(=C)[C@H](CC[C@H]2C(C)=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)[C@@]1(C)CCC(O)=O
Compound: lansiolic acid
SMILES: CC(=C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]1(C)CCC(O)=O
Compound: methyl lansiolate
SMILES: COC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C(C)=CC[C@H]1C(C)=C
Compound: alpha,gamma-onoceradienediol
SMILES: CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C
Compound: quercetin 3-O-beta-D-galactopyranoside
SMILES: OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O
Compound: 1-[2,3-Dihydro-6-hydroxy-4,7-dimethoxy-2S-(prop-1-en-2-yl)benzofuran-5-yl]ethanone
SMILES: COc1c(O)c(C(C)=O)c(OC)c2C[C@H](Oc12)C(C)=C
Compound: 2S-Isopropenyl-4,8-dimethoxy-5-methyl-2,3-dihydrobenzo-[1,2-b:5,4-b']difuran
SMILES: COc1c2O[C@@H](Cc2c(OC)c2c(C)coc12)C(C)=C
Compound: 2S-Isopropenyl-4,8-dimethoxy-5-hydroxy-6-methyl-2,3-dihydrobenzo[1,2-b:5,4-b']difuran
SMILES: COc1c2C[C@H](Oc2c(OC)c2oc(C)c(O)c12)C(C)=C
Compound: Preremirol
SMILES: COc1cc(O)c(CC=C(C)C)c(O)c1C(C)=O
Compound: eugenitin
SMILES: COc1cc2oc(C)cc(=O)c2c(O)c1C
Compound: tamarixetin
SMILES: COc1ccc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
Compound: ombuin
SMILES: COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(O)c2=O
Compound: 5,7,3',5'-tetrahydroxyflavanone
SMILES: Oc1cc(O)cc(c1)C1CC(=O)c2c(O)cc(O)cc2O1
Compound: 4,6,3',4'-tetramethoxyaurone
SMILES: COc1cc2O\C(=C/c3ccc(OC)c(OC)c3)C(=O)c2c(OC)c1
Compound: 3'-hydroxy-4,6,4'-trimethoxyaurone
SMILES: COc1cc2O\C(=C/c3ccc(OC)c(O)c3)C(=O)c2c(OC)c1
Compound: gordonoside I
SMILES: C\C=C(\C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]12CO
Compound: gordonoside J
SMILES: C\C=C(\C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO