MonarchInit/C3PO huggingface dataset:
Compound: Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(2-)
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: Ins-1-P-6-Man-1-6-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(2-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: Ins-1-P-6-Man-beta1-3-Ins-1-P-Cer(t18:0/2-OH-26:0)(2-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: E-3810(1+)
SMILES: CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5([NH3+])CC5)c(OC)cc34)ccc12
Compound: E-3810 free base
SMILES: CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
Compound: lonchocarpenin
SMILES: COc1ccc(cc1)-c1c(O)c2c(OC)c3C=CC(C)(C)Oc3c(CC=C(C)C)c2oc1=O
Compound: (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(O)=O
Compound: 1,2-dilauroyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
Compound: 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)
SMILES: CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC
Compound: C8 beta-D-glucosyl N-acylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC
Compound: 1,2-dioctanoyl-sn-glycero-3-phosphoserine(1-)
SMILES: CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC
Compound: 1,2-dilauroyl-sn-glycero-3-phosphoserine(1-)
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCCCC
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp
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](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 3-hydroxyphenyl propanoate
SMILES: CCC(=O)Oc1cccc(O)c1
Compound: Man-1-6-Ins-1-P-Cer(d20:0/26:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: 2-(pentylsulfanyl)acetic acid
SMILES: CCCCCSCC(O)=O
Compound: sodium chlorate
SMILES: [Na+].[O-]Cl(=O)=O
Compound: 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC
Compound: zeinoxanthin
SMILES: CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp
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](CO)O[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](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 1,2-dioctanoyl-sn-glycero-3-phosphoserine
SMILES: CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC
Compound: 1,2-dilauroyl-sn-glycero-3-phosphoserine
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCC
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: L-pyrrolysinium
SMILES: C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C(O)=O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(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](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]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: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
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](CO)O[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](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: dihydroascorbigen 5'-O-beta-D-glucoside
SMILES: [H][C@@]1(OC(=O)[C@](O)(Cc2c[nH]c3ccccc23)[C@@H]1O)[C@H](CO)O[C@@H]1O[C@H](CO)[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)-{alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)}-beta-D-Galp-(1->4)-beta-D-Glcp
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](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[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](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: buprenorphine hydrochlorie
SMILES: [Cl-].[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2[NH+](CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C
Compound: doxycycline HCl
SMILES: [Cl-].[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O
Compound: longifolene
SMILES: CC1(C)CCCC2(C)C3CCC(C13)C2=C
Compound: corticotropin-releasing hormone (ovine)
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
Compound: Longifolonine
SMILES: COc1cc2CCN=C(C(=O)c3ccc(O)cc3)c2cc1O
Compound: triciribine
SMILES: Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
Compound: corticotropin-releasing hormone (human)
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(N)=O
Compound: loperamide
SMILES: CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
Compound: alvespimycin
SMILES: C12=C(C(C=C(C1=O)NC(C(=CC=C[C@@H]([C@H](C(=C[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)C)OC(=O)N)OC)C)=O)=O)NCCN(C)C
Compound: pictrelisib
SMILES: CS(=O)(=O)N1CCN(CC1)Cc1cc2nc(nc(N3CCOCC3)c2s1)-c1cccc2[nH]ncc12
Compound: LY294002
SMILES: O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1
Compound: loperamide hydrochloride
SMILES: Cl.CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
Compound: (3-aminopropyl)(L-aspartyl-1-amino)phosphoryl-5'-adenosine(1-)
SMILES: NCCCOP(=O)(NC(=O)[C@@H](N)CC([O-])=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: 2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS
Compound: acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-)
SMILES: CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA serine(3-) residue
SMILES: CN[C@@H](COP([O-])(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C)=O)O[C@H]2n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O)C(C)=O
Compound: 2'-(5''-phosphoribosyl)-3'-dephospho-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS
Compound: 2'-(5''-phosphoribosyl)-3'-dephospho-CoA serine residue
SMILES: CN[C@@H](COP(O)(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)O[C@H]2n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O)C(C)=O
Compound: 5-formyltetrahydrofolate(2-)
SMILES: [H]C(=O)N1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12
Compound: 5-HETE(1-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O
Compound: 5-oxo-ETE(1-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC([O-])=O
Compound: acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA
SMILES: CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: aclidinium bromide
SMILES: [Br-].OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1
Compound: PX-866
SMILES: [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C(O)=C2\C(=C/N(CC=C)CC=C)C(=O)O[C@H](COC)[C@]12C
Compound: aclidinium
SMILES: OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1
Compound: carfilzomib
SMILES: C(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C([C@@]1(OC1)C)=O)CC(C)C)=O)CC2=CC=CC=C2)=O)CC(C)C)=O)CCC3=CC=CC=C3)=O)N4CCOCC4
Compound: mirabegron
SMILES: Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1
Compound: Lophocerine
SMILES: COc1cc2CCN(C)C(CC(C)C)c2cc1O
Compound: lorcaserin hydrochloride
SMILES: Cl.C[C@H]1CNCCc2ccc(Cl)cc12
Compound: lorcaserin(1+)
SMILES: C[C@H]1C[NH2+]CCc2ccc(Cl)cc12
Compound: achromobactin free acid
SMILES: OC(=O)C(CCNC(=O)C[C@@](O)(CC(=O)OCCN1C(=O)CCC1(O)C(O)=O)C(O)=O)N1C(=O)CCC1(O)C(O)=O
Compound: lorcaserin
SMILES: C[C@H]1CNCCc2ccc(Cl)cc12
Compound: abacopterin A
SMILES: [H][C@@]12C[C@H](Oc3c(C)c(O)c(C)c(O[C@]4([H])O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@]4([H])O1)c23)c1ccc(OC)cc1
Compound: abacopterin B
SMILES: [H][C@@]12C[C@H](Oc3c(C)c(O)c(C)c(O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@@]4([H])O1)c23)c1ccc(OC)cc1
Compound: abacopterin C
SMILES: [H][C@@]12C[C@H](Oc3c(C)c(O)c(C)c(O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@@]4([H])O1)c23)c1ccc(OC)cc1
Compound: abacopterin D
SMILES: [H][C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])OCc1c(O2)c(C)c2O[C@@H](C[C@@H](O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(OC)cc1
Compound: abyssinone A
SMILES: CC1(C)Oc2c(O)cc(\C=C\C(=O)c3ccc(O)cc3O)cc2C=C1
Compound: abyssinone C
SMILES: CC1(C)Oc2c(O)cc(\C=C\C(=O)c3ccc(O)cc3O)cc2C(O)C1O
Compound: Lophophorine
SMILES: COc1cc2CCN(C)[C@@H](C)c2c2OCOc12
Compound: abyssinone D
SMILES: COc1cc(\C=C\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O
Compound: acacetin-7-O-beta-D-galactopyranoside
SMILES: COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1
Compound: 3-acetamino-6-isobutyl-2,5-dioxopiperazine
SMILES: [H][C@]1(CC(N)=O)NC(=O)[C@]([H])(NC1=O)C(C)CC
Compound: 8-acetoxy-4,10-dihydroxy-2,11(13)-guaiadiene-12,6-olide
SMILES: [H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C[C@@](C)(O)[C@]1([H])C=C[C@@](C)(O)[C@]21[H])OC(C)=O
Compound: 15-acetoxyorbiculin G
SMILES: [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1
Compound: 1-O-acetyl-4R,6S-britannilactone
SMILES: [H][C@@]12CC(C)=C([C@H](C)CCCOC(C)=O)[C@@H](O)[C@]1([H])C(=C)C(=O)O2
Compound: 12-O-acetyl-16-O-deacetyl-16-epi-scalarobutenolide
SMILES: [H][C@]12OC(=O)C=C1[C@@H](O)C[C@@]1([H])[C@]3(C)CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])C[C@@H](OC(C)=O)[C@]21C
Compound: 8-acetoxyheterophyllisine
SMILES: [H][C@@]12CC[C@@]3(OC(C)=O)[C@@]4([H])C[C@]5([H])[C@@]6(C)CC[C@H](OC)C5(C4N(CC)C6)[C@]([H])(C1)[C@]3([H])C(=O)O2
Compound: aculeatol E
SMILES: CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@@]2(CC[C@@]3(O2)C=CC(=O)C[C@@H]3O)O1
Compound: acumitin
SMILES: Oc1ccccc1Cc1c(O)c(C(=O)CCc2ccccc2)c2oc3ccccc3c(=O)c2c1O
Compound: loracarbef monohydrate
SMILES: O.N[C@@H](C(=O)NC1C2CCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1
Compound: acutoside A
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C
Compound: adxanthromycin A
SMILES: Cc1ccc2c(C(=O)c3c(C)c(C(O)=O)c(O)cc3[C@]2(C)OO[C@]2(C)c3ccc(C)c(O)c3C(=O)c3c(C)c(C(O)=O)c(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc23)c1O
Compound: adxanthromycin B
SMILES: [H][C@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H](Oc2cc3c(C(=O)c4c(O)c(C)ccc4[C@@]3(C)OO[C@]3(C)c4ccc(C)c(O)c4C(=O)c4c(C)c(C(O)=O)c(O)cc34)c(C)c2C(O)=O)[C@H](O)[C@H]1O
Compound: ageladine A
SMILES: Nc1nc2c(nccc2[nH]1)-c1cc(Br)c(Br)[nH]1
Compound: aglafolin
SMILES: COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@]2([C@@H]1c1ccccc1)c1ccc(OC)cc1
Compound: agrochelin
SMILES: [H][C@]1(CS[C@]([H])(N1C)[C@@]1([H])CSC(=N1)c1c(O)cccc1CCCCC)[C@@H](O)C(C)(C)C(O)=O
Compound: ainsliadimer A
SMILES: [H][C@@]12CCC(=C)[C@]3([H])C[C@@]4(O)[C@](O)(CC[C@]44C(=O)C[C@@]5([H])C(=C)CC[C@@]6([H])C(=C)C(=O)O[C@]6([H])[C@@]45[H])[C@]3([H])[C@@]1([H])OC(=O)C2=C
Compound: aiphanol
SMILES: COc1cc(cc(OC)c1O)[C@H]1Oc2cc(ccc2O[C@@H]1CO)\C=C\c1cc(O)cc(O)c1
Compound: albibrissinoside A
SMILES: [H][C@]1(OC[C@](O)(COC(=O)c2cc(OC)c(O)c(OC)c2)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cc(OC)c(OC)c(OC)c1
Compound: albizoside A
SMILES: [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]([H])(C[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)OC(=O)C(\CO)=C\CC[C@](C)(O[C@]3([H])O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4OC(=O)C(\CO)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=C)C=C)[C@H](O)[C@H]3O)C=C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O
Compound: loratadine
SMILES: CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
Compound: albizoside B
SMILES: [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]([H])(C[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)OC(=O)C(\CO)=C\CC[C@](C)(O[C@]3([H])O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4OC(=O)C(\CO)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=C)C=C)[C@H](O)[C@H]3O)C=C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Compound: albizoside C
SMILES: [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]([H])(C[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)OC(=O)C(\CO)=C\CC[C@](C)(O[C@]3([H])O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=C)[C@H](O)[C@H]3O)C=C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Compound: alisiaquinone A
SMILES: [H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4C(=O)C=CC(=O)c4cc1C(=O)[C@]2(O)OC3
Compound: alisiaquinone B
SMILES: [H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4C(=O)C=C(OC)C(=O)c4cc1C(=O)[C@]2(O)OC3
Compound: alisiaquninone C
SMILES: [H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4C(=O)C5=C(C(=O)c4cc1C(=O)[C@]2(O)OC3)S(=O)(=O)CCN5
Compound: alisiaquinol
SMILES: [H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4c(O)ccc(O)c4cc1C(=O)[C@]2(O)OC3
Compound: alismorientol A
SMILES: [H][C@@]12CC[C@@](C)(O)[C@]1([H])[C@H](O)[C@@](O)(CC[C@]2(C)O)C(C)C
Compound: allanxanthone C
SMILES: CC(C)=CCc1c(O)cc2oc3C=C(O)C(=O)C(CC=C(C)C)(CC=C(C)C)c3c(=O)c2c1O
Compound: Aloe C-glucosylchromone
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c1ccccc1)c1c(OC)cc(C)c2c1oc(C[C@@H](C)O)cc2=O
Compound: Alterporriol G and H (Atropisomers)
SMILES: COc1cc(O)c2C(=O)C3=C([C@@H](O)[C@](C)(O)[C@H](O)[C@H]3O)C(=O)c2c1-c1c(OC)cc2C(=O)c3cc(C)c(O)cc3C(=O)c2c1O
Compound: Lorazepam
SMILES: C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl
Compound: alvaradoin E
SMILES: [H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12
Compound: alvaradoin F
SMILES: [H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12
Compound: alvaradoin G
SMILES: [H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12
Compound: alvaradoin H
SMILES: [H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12
Compound: alvaradoin I
SMILES: [H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@@]1(O)c2cccc(O)c2C(=O)c2c(O)cc(C)cc12
Compound: alvaradoin J
SMILES: [H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@]1(O)c2cccc(O)c2C(=O)c2c(O)cc(C)cc12
Compound: alvaradoin K
SMILES: [H][C@]1(O[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@H](O)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12
Compound: alvaradoin L
SMILES: [H][C@]1(O[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12
Compound: alvaradoin M
SMILES: [H][C@]1(O[C@@H](O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12
Compound: alvaradoin N
SMILES: [H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@]1(O)C2=CCCC(O)=C2C(=O)c2c(O)cc(C)cc12
Compound: Loroglossol
SMILES: COc1cc2CCc3cccc(O)c3-c2c(OC)c1
Compound: ambiguine H
SMILES: [H][C@]12CC[C@](C)(C=C)[C@H]([N+]#[C-])[C@]1([H])c1c([nH]c3cccc(c13)C2(C)C)C(C)(C)C=C
Compound: ambiguine I
SMILES: C=12NC=3C4=C(C=CC3)C([C@]5([H])[C@@](O)(C41)[C@]([C@@](CC5)(C)C=C)([N+]#[C-])[C@@]6([C@@](O6)(C2(C)C)[H])[H])(C)C
Compound: amburoside A
SMILES: OC[C@H]1O[C@@H](Oc2ccc(COC(=O)c3ccc(O)c(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: amomol A
SMILES: CCCCCCCCCCCCCCC[C@@H](O)CC1(CCC2(O1)C=CC(=O)C=C2)OC
Compound: amomol B
SMILES: C12(C=CC(C=C1)=O)OC(C[C@@H](CCCCCCCCCCCCCCC)O)(CC2)OC
Compound: ancistrotanzanine A
SMILES: COc1cc(OC)c(c2C[C@H](C)N=C(C)c12)-c1c(C)cc2cccc(OC)c2c1O
Compound: ancistrotanzanine B
SMILES: COc1cc(OC)c(c2C[C@H](C)N=C(C)c12)-c1ccc(OC)c2c(OC)cc(C)cc12
Compound: andrographolide
SMILES: [H][C@]12CCC(=C)[C@@H](C\C=C3/[C@H](O)COC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO
Compound: annomontine
SMILES: Nc1nccc(n1)-c1nccc2c3ccccc3[nH]c12
Compound: losartan
SMILES: CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Compound: anolignan A
SMILES: Oc1ccc(CC(=C)C(=C)Cc2ccc3OCOc3c2)c(O)c1
Compound: anolignan B
SMILES: Oc1ccc(CC(=C)C(=C)Cc2ccc(O)cc2)cc1
Compound: ansaetherone
SMILES: [H][C@@]1(CC[C@@H](O)[C@@H](C)O1)O[C@H]1[C@H](C)[C@]2([H])Oc3c(NC(=O)C(C)C(=O)C(=C/C)\C=C2/C)cc(O)cc13
Compound: antimycin A9
SMILES: [H]C(=O)Nc1cccc(C(=O)NC2C(C)OC(=O)C(CCCC)C(OC(=O)Cc3ccccc3)C(C)OC2=O)c1O
Compound: antrocapmphin A
SMILES: COc1cc(OC)c(C#CC(C)=C)c(C)c1OC
Compound: antroquinonol
SMILES: COC1=C(OC)C(=O)[C@H](C)[C@@H](C\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H]1O
Compound: aplysiallene
SMILES: [H]C(Br)=C=C([H])[C@@]1([H])C[C@]2([H])O[C@]([H])(C[C@]2([H])O1)\C=C\C=C(\Br)CC
Compound: (+)-aplysinillin
SMILES: COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C2=NO[C@]3(C2)C=C(Br)C(=O)[C@H](Br)[C@H]3O)C=C1Br
Compound: aplysinoplide A
SMILES: C\C(CCC1=C(C)CCCC1(C)C)=C/CC\C(CO)=C/C=C/C1=CC(=O)OC1O
Compound: aplysinoplide B
SMILES: C\C(CCC1=C(C)CCCC1(C)C)=C/CC\C(CO)=C/CC(O)C1=CC(=O)OC1O
Compound: Lotaustralin
SMILES: CC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N
Compound: aplysinoplide C
SMILES: C\C(CC[C@H]1C(C)(C)CCC[C@]1(C)O)=C/CC\C(CO)=C\CC1OC(=O)C=C1CO
Compound: apratoxin D
SMILES: CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)\C(C)=C\[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)CC(C)(C)C
Compound: apratoxin E
SMILES: CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC[C@H]2CSC(\C=C/C[C@H](C)C[C@H](OC(=O)[C@@H]3CCCN3C1=O)C(C)(C)C)=N2
Compound: ardimerin digallate
SMILES: [H][C@]1(O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)c1cc2C(=O)Oc3c(O)c(OC)c(cc3C(=O)Oc2c(O)c1OC)[C@]1([H])O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
Compound: 3beta-O-{alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-L-Arap}primulagenin A
SMILES: [H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]43C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: ardisianoside A
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C
Compound: ardisianoside B
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C
Compound: ardisianoside C
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]1O)C2(C)C
Compound: ardisianoside D
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)C2(C)C
Compound: ardisianoside E
SMILES: [H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC[C@]35OC[C@@]6(CC[C@](C)(CO)C[C@@]36[H])[C@H](O)C[C@@]45C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: lotisoflavan
SMILES: COc1cc(OC)c2CC(COc2c1)c1ccc(O)cc1O
Compound: ardisiphenol A
SMILES: CCCCCCCCCCCCCCCc1cc(O)cc(O)c1OC(C)=O
Compound: ardisiphenol B
SMILES: CCCCCC\C=C/CCCCCCCc1cc(O)cc(O)c1OC(C)=O
Compound: ardisiphenol C
SMILES: CCCCC\C=C/C\C=C/CCCCCCCc1cc(O)cc(O)c1OC(C)=O
Compound: arenamide A
SMILES: CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1
Compound: arenamide B
SMILES: CCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1
Compound: arisugacin A
SMILES: COc1ccc(cc1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1
Compound: arisugacin B
SMILES: COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1
Compound: arisugacin C
SMILES: [H][C@]12Cc3c(O[C@]1(C)CC[C@@]1(O)C(C)(C)C(=O)CC[C@]21C)cc(oc3=O)-c1ccc(OC)cc1
Compound: arisugacin D
SMILES: COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)[C@@H](CC[C@]4(C)[C@@]3(O)Cc2c(=O)o1)OC(C)=O
Compound: artocarpin
SMILES: COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c(O)c1\C=C\C(C)C
Compound: artochamin C
SMILES: CC1(C)Oc2cc(O)c3c(oc(cc3=O)-c3ccc(O)c(O)c3)c2C=C1
Compound: artoindonesianin E1
SMILES: COc1cc2oc3-c4ccc(O)cc4OC(Cc3c(=O)c2c(O)c1\C=C\C(C)C)C(C)=C
Compound: artoindonesianin P
SMILES: CC1(C)Oc2c(O)cc(O)c3-c4oc5cc(O)cc(O)c5c(=O)c4CC1c23
Compound: AS-186a
SMILES: COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)[C@@H](O)CC(C)C
Compound: AS-186b
SMILES: COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)[C@H](CC(C)C)OC(C)=O
Compound: AS-186g
SMILES: COc1c(ccc2Oc3c(O)cc(C)cc3C(O)C(OC(=O)c12)c1cc(C)cc(O)c1C(=O)c1c(O)ccc(CC=C(C)C)c1O)C(CC(C)C)OC(C)=O
Compound: AS-186d
SMILES: COc1c(ccc(O)c1C(=O)c1c(O)cc(C)cc1C1OC(=O)c2c(Oc3c(O)cc(C)cc3C1O)ccc(C(CC(C)C)OC(C)=O)c2OC)C(O)CC(C)C
Compound: ascidiathiazone A
SMILES: OC(=O)c1ccc2C(=O)C3=C(NCCS3(=O)=O)C(=O)c2n1
Compound: ascidiathiazone B
SMILES: OC(=O)c1ccc2C(=O)C3=C(C(=O)c2n1)S(=O)(=O)C=CN3
Compound: aspergillide A
SMILES: [H][C@@]12CC[C@H](O)[C@@]([H])(CC(=O)O[C@@H](C)CCC\C=C\1)O2
Compound: aspergillide B
SMILES: [H][C@@]12CC[C@H](O)[C@]([H])(CC(=O)O[C@@H](C)CCC\C=C\1)O2
Compound: aspergillide C
SMILES: [H][C@@]12CC(=O)O[C@@H](C)CCC\C=C\[C@]([H])(O1)C=C[C@@H]2O
Compound: asphodelin A
SMILES: Oc1ccc(c(O)c1)-c1c(O)c2ccc(O)cc2oc1=O
Compound: asphodelin A-4'-O-beta-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2ccc(c(O)c2)-c2c(O)c3ccc(O)cc3oc2=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: asprellic acid A
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(COC(=O)\C=C\c3ccc(O)cc3)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)\C=C\c4ccc(O)cc4)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
Compound: asprellic acid C
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(COC(=O)\C=C\c3ccc(O)cc3)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)\C=C/c4ccc(O)cc4)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
Compound: astragaloside IV
SMILES: [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@]([H])([C@@H](O)C[C@@]4(C)[C@]2([H])C[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]3([H])C1(C)C)[C@@]1(C)CC[C@H](O1)C(C)(C)O
Compound: aureoquinone
SMILES: CC1=C(O)C(=O)c2c(O)c(O)c(C)c(O)c2C1=O
Compound: australifungin
SMILES: [H][C@@]12[C@H](O)[C@H](C)C[C@H](O)[C@@]1([H])[C@](C)(C(=O)\C=C/O)C([C@H](C)CCCCCC)=C(O)C2=O
Compound: avicularin
SMILES: OC[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
Compound: azoxybacilin
SMILES: C\N=[N+](/[O-])CC[C@H](N)C(O)=O
Compound: ballotenic acid
SMILES: [H]C1(CCOC1=O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CCC[C@]12[H])C(O)=O
Compound: ballodiolic acid
SMILES: [H]C(CO)(CCO)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CCC[C@]12[H])C(O)=O
Compound: balsaminolate
SMILES: [Na+].OCCC1=C([O-])C(=O)c2ccccc2C1=O
Compound: bassiatin
SMILES: CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C1=O
Compound: batzelladine A
SMILES: [H][C@]12CC[C@@]3([H])[C@H]([C@@H](C)N=C(N[C@H](CCCCCCCCC)C1)N23)C(=O)OCCCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N
Compound: batzelladine B
SMILES: [H][C@@]12CC[C@@]3([H])N1C(N[C@H](CCCCCCC)C2)=NC(C)=C3C(=O)OCCCCCCCCCC1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N
Compound: bauhinoxepin A
SMILES: Cc1c(O)c2Oc3cccc(O)c3C=Cc2c2C=CC(C)(C)Oc12
Compound: bauhinoxepin B
SMILES: COc1c(C)c(O)cc2C=Cc3c(O)c(CC=C(C)C)ccc3Oc12
Compound: bauhinoxepin F
SMILES: COc1c(O)c(C)c(OC)c2Oc3cccc(O)c3CCc12
Compound: bauhinoxepin I
SMILES: COC1=C(C)C(=O)C2=C(CCc3cc(O)ccc3O2)C1=O
Compound: bauhinoxepin J
SMILES: COC1=CC(=O)C2=C(CCc3ccccc3O2)C1=O
Compound: BE-23372M
SMILES: Oc1ccc(cc1O)\C=C1/C=C(OC1=O)c1ccc(O)c(O)c1
Compound: BE-24566B
SMILES: Cc1cc(O)cc2OC3(C)Cc4cc5c(C(=O)c6c(O)cc(O)cc6C5(C)C)c(O)c4C(O3)c12
Compound: BE-54238A
SMILES: CC(O)C1CCc2c3C=CC(=O)c4c(O)c5C(C)OC(CC(O)=O)Cc5c(n12)c34
Compound: BE-54238B
SMILES: CC(O)C1CCc2c3C=CC(=O)c4c(O)c5C(C)OC6CC(=O)OC6c5c(n12)c34
Compound: swertianolin
SMILES: COc1cc(O)c2c(c1)oc1c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1c2=O
Compound: tetrahydroswertianolin
SMILES: COc1cc(O)c2c(c1)oc1[C@H](O)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1c2=O
Compound: bellidin
SMILES: Oc1cc(O)c2c(c1)oc1c(O)ccc(O)c1c2=O
Compound: benthophoenin
SMILES: CC(C)=CCC\C(C)=C\CN1c2cc(ccc2Nc2c1cc(cc2C(O)=O)C(=O)c1ccccc1)C(=O)c1ccccc1
Compound: benzastatin C
SMILES: COC[C@@]1(CCC(C)=C(C)C)Nc2ccc(cc2C[C@H]1Cl)C(N)=O
Compound: bevirimat
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(O)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O
Compound: dihydrobetulinic acid
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)C)[C@]21[H])C(O)=O
Compound: betulin di(3-carboxybutanoate)
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)CC(C)C(O)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])COC(=O)CC(C)C(O)=O
Compound: platanic acid
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=O)[C@]21[H])C(O)=O
Compound: BF 4
SMILES: COC1=C(C)C2=C([C@@H](C(C)C)c3c(O2)c(C)c(O)c2C(=O)C[C@H](Oc32)c2ccccc2)C(=O)C1(C)C
Compound: BF 5
SMILES: COC1=C(C)C2=C([C@H](C(C)C)c3c(O2)c(C)c(O)c2C(=O)C[C@H](Oc32)c2ccccc2)C(=O)C1(C)C
Compound: loxapine succinate
SMILES: [H+].[H+].[O-]C(=O)CCC([O-])=O.CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12
Compound: BF 6
SMILES: Cc1c(O)c2C(=O)C[C@H](Oc2c2C(c3ccccc3)C3=C(Oc12)C(C)(C)C(=O)C(C)(C)C3=O)c1ccccc1
Compound: bidebiline C
SMILES: COc1cccc2c1c(c1NCCc3cc4OCOc4c2c13)-c1c2NCCc3cc4OCOc4c(c23)c2cccc(OC)c12
Compound: bidebiline D
SMILES: COc1ccc2c(c3NCCc4cc5OCOc5c(c34)c2c1)-c1c2NCCc3cc4OCOc4c(c23)c2cc(OC)ccc12
Compound: bidenlignaside A
SMILES: COc1cc(ccc1O)C(=O)CC(O)c1cc(\C=C\CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: bidenlignaside B
SMILES: COc1cc(ccc1O)C(O)CC(O)c1cc(\C=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
Compound: 6,6'-bieckol
SMILES: Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4c(Oc23)c(O)cc(O)c4-c2c(O)cc(O)c3Oc4c(Oc5cc(O)cc(O)c5)c(O)cc(O)c4Oc23)c1
Compound: bielschowskysin
SMILES: [H][C@]12C[C@](C)(O)[C@]3([H])[C@@]1([H])[C@]1([C@@H](C[C@@]4([H])C(=C)[C@@H](O)O[C@]4([H])[C@@]4(O)O[C@@]31C=C4C)OC(C)=O)C(=O)O2
Compound: bipinnatone A
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1cc(CCC(=O)c2c(O)cc(O)cc2O)ccc1O
Compound: bipinnatone B
SMILES: CC(C)=CCC\C(C)=C\Cc1cc(CCC(=O)c2c(O)cc(O)cc2O)ccc1O
Compound: loxtidine
SMILES: Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1
Compound: bis-(4-hydroxybenzyl)sulfide
SMILES: Oc1ccc(CSCc2ccc(O)cc2)cc1
Compound: bis-(4-hydroxybenzyl)ether
SMILES: Oc1ccc(COCc2ccc(O)cc2)cc1
Compound: 1,7-bis (4-hydroxyphenyl)-1,4,6-heptatrien-3-one
SMILES: Oc1ccc(\C=C\C=C\C(=O)\C=C\c2ccc(O)cc2)cc1
Compound: 1,7-bis-(4-hydroxyphenyl)-2,4,6-heptatrienone
SMILES: Oc1ccc(cc1)\C=C\C=C\C=C\C(=O)c1ccc(O)cc1
Compound: bistratamide E
SMILES: [H][C@]12N=C(O[C@@H]1C)[C@@H](NC(=O)c1csc(n1)[C@@H](NC(=O)c1csc(n1)[C@@H](NC2=O)C(C)C)C(C)C)C(C)C
Compound: bistratamide F
SMILES: [H][C@@]12COC(=N1)[C@@H](NC(=O)[C@@]1([H])N=C(O[C@@H]1C)[C@@H](NC(=O)c1csc(n1)[C@@H](NC2=O)C(C)C)C(C)C)C(C)C
Compound: bistratamide G
SMILES: CC(C)[C@@H]1NC(=O)c2nc(oc2C)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)c2coc1n2)C(C)C)C(C)C
Compound: bistratamide H
SMILES: CC(C)[C@@H]1NC(=O)c2csc(n2)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)c2nc1oc2C)C(C)C)C(C)C
Compound: bistratamide I
SMILES: [C@@]1([C@H](O)C)(C(N[C@H](C2=NC(=CO2)C(=O)N[C@H](C3=NC(=CS3)C(N[C@@H](C(C)C)C(=O)N1)=O)C(C)C)C(C)C)=O)[H]
Compound: bistratamide J
SMILES: [H][C@]1(NC(=O)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)c2csc(n2)[C@@H](NC1=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
Compound: Biyouyanagin A
SMILES: [H][C@@]1(CC=C(C)[C@]2([H])[C@@]1([H])[C@]1([H])C(=O)[C@@]3(O[C@]21c1ccccc1)C(=O)OC[C@@]3(C)C=C)[C@H](C)CCC=C(C)C
Compound: blancoxanthone
SMILES: CC1(C)Oc2c(C=C1)c(O)c1c(oc3c(O)cccc3c1=O)c2C(C)(C)C=C
Compound: brartemicin
SMILES: [C@H]1([C@H]([C@@H](O[C@]2(O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)COC(C3=C(C=C(C=C3O)O)C)=O)[H])O[C@@H]([C@H]1O)COC(=O)C4=C(C=C(C=C4O)O)C)O)O
Compound: brasilicardin A
SMILES: [H][C@@]1(C[C@]2(C)[C@]([H])(CC[C@@]3(C)[C@H](C[C@H](OC)[C@H](N)C(O)=O)C(C)=CC[C@]23[H])C(C)(C)[C@@H]1O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2cccc(O)c2)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O
Compound: brasilinolide A
SMILES: [H][C@]12C[C@@H](O)C[C@@H](CCC[C@H](O)[C@]3([H])O[C@@]3([H])[C@H](C)[C@]([H])(OC(=O)\C=C\C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@](O)(O1)[C@H](O)[C@@H](O)C2)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O[C@H]1C[C@H](OC(=O)CCCC)[C@H](O)[C@H](C)O1)OC(=O)CC(O)=O
Compound: brasilinolide B
SMILES: [H][C@]12C[C@@H](O)C[C@@H](CCC[C@H](O)[C@]3([H])O[C@@]3([H])[C@H](C)[C@]([H])(OC(=O)\C=C\C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@](O)(O1)[C@H](O)[C@@H](O)C2)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O[C@H]1C[C@H](OC)[C@H](OC)[C@H](C)O1)OC(=O)C(CCCC)C(=O)OC
Compound: brasiliquinone A
SMILES: CC[C@@H]1CC(=O)c2c(C1)cc(O)c1C(=O)c3c(O[C@H]4C[C@@H](N)[C@@H](O)[C@H](C)O4)cccc3C(=O)c21
Compound: brasiliquinone B
SMILES: CC[C@@H]1CC(=O)c2c(C1)cc(O)c1C(=O)c3c(O)cccc3C(=O)c21
Compound: brasiliquinone C
SMILES: CC[C@@H]1CC(=O)c2c(C1)cc(O)c1C(=O)c3c(OC)cccc3C(=O)c21
Compound: brasixanthone B
SMILES: CC(C)=CCc1c2OC(C)(C)C=Cc2c(O)c2c1oc1ccc(O)cc1c2=O
Compound: brasixanthone C
SMILES: CC(=C)C(Cc1c2OC(C)(C)C=Cc2c(O)c2c1oc1ccc(O)cc1c2=O)OO
Compound: brasixanthone D
SMILES: [H][C@]1(OC1(C)C)C(O)Cc1c2OC(C)(C)C=Cc2c(O)c2c1oc1ccc(O)cc1c2=O
Compound: brevipolide A
SMILES: [H][C@@]1(CC=CC(=O)O1)[C@@H](OC(C)=O)[C@@]1([H])C[C@]1([H])C(=O)C(C)OC(=O)\C=C\c1ccc(O)cc1
Compound: brevipolide B
SMILES: [H][C@@]1(CC=CC(=O)O1)[C@@H](OC(C)=O)[C@@]1([H])C[C@@H]1C(=O)C(C)OC(=O)\C=C/c1ccc(O)cc1
Compound: 5-bromo-8-methoxy-1-methyl-beta-carboline
SMILES: COc1ccc(Br)c2c3ccnc(C)c3[nH]c12
Compound: bromophycolide A
SMILES: CC1=C2Cc3cc(ccc3O)C(=O)O[C@@H](CC[C@](C)(O)[C@H](Br)CC[C@]2(C)[C@@H](Br)CC1)C(C)(C)Br
Compound: bruceanol D
SMILES: [H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(OC[C@@]13[C@@]4([H])[C@@H](OC(=O)\C=C(/C)C(C)C)C(=O)O2)C(=O)OC
Compound: bruceanol E
SMILES: COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)\C=C(/C)C(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O
Compound: bruceanol F
SMILES: COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)\C=C(/C)C(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)C=C(O)C(=O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O
Compound: bruceolide
SMILES: COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O
Compound: lucenin-2
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1
Compound: 15-O-acetylbruceolide
SMILES: COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O
Compound: 15-O-propionylbruceolide
SMILES: CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@@H](O)[C@H](O)[C@@H]3[C@@]2(C)CC(=O)C(O)=C(C)[C@@H]2C[C@H]4OC1=O)C(=O)OC
Compound: 3,15-di-O-acetylbruceolide
SMILES: COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(C)=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O
Compound: 3,15-di-O-propionylbruceolide
SMILES: CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@@H](O)[C@H](O)[C@@H]3[C@@]2(C)CC(=O)C(OC(=O)CC)=C(C)[C@@H]2C[C@H]4OC1=O)C(=O)OC
Compound: 22alpha-methoxy-3-beta-O-{beta-D-Xylp(1->3)-[beta-D-Glcp-(1->2)]-beta-D-Glcp-(1->4)-beta-D-Glcp}-furost-3beta,26-diol 26-O-beta-D-Glcp
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CCC5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@](CCC(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Compound: Buchapine
SMILES: CC(C)=CCC1(C(=O)Nc2ccccc2C1=O)C(C)(C)C=C
Compound: 3-(3-methylbut-2-enyl)-4-(3-methylbut-2-enyloxy)quinolin-2(1H)-one (Structural isomer of Buchapine)
SMILES: CC(C)=CCOc1c(CC=C(C)C)c(=O)[nH]c2ccccc12
Compound: (R)-7-butyl-6,8-dihydroxy-3-[(3E)-pent-3-en-1-yl]-3,4-dihydroisochromen-1-one
SMILES: CCCCc1c(O)cc2C[C@@H](CC\C=C\C)OC(=O)c2c1O
Compound: cadiyenol
SMILES: CCCCCC(O)C(OCCCCC(=O)OC)C(OC)\C=C\C#CC#CC(O)C=C
Compound: caesalpinin C
SMILES: [H][C@@]12CC[C@@]3(O)C(C)(C)[C@@H](C[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=C)OC(C)=O
Compound: Lucidin
SMILES: OCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O
Compound: caesalpinin D
SMILES: [H][C@@]12OC(=O)[C@]3([H])c4ccoc4C[C@@]([H])([C@@]13[H])[C@@]1(C)[C@H](CCC(C)(C)[C@]1(O)[C@H]2OC(C)=O)OC(C)=O
Compound: caesalpinin F
SMILES: [H][C@@]12C[C@H](OC(C)=O)[C@@]3(O)C(C)(C)CCC(=O)[C@]3(C)[C@@]1([H])Cc1occc1[C@H]2C(=O)OC
Compound: Norcaesalpinin A
SMILES: [H][C@@]12CC[C@@]3(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=O
Compound: Norcaesalpinin B
SMILES: [H][C@@]12CC[C@@]3(O)C(C)(C)[C@@H](C[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=O)OC(C)=O
Compound: norcaesalpinin D
SMILES: [H][C@@]12CC[C@@]3(O)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=O
Compound: norcaesalpinin E
SMILES: [H][C@]12Cc3occc3C(=O)[C@]1([H])[C@@H](O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C
Compound: CAF-603
SMILES: [H][C@@]12CCC(C)=CC[C@@]1(C)C[C@H](O)[C@@]2(O)C(C)C
Compound: 2-O-caffeoyl maslinic acid
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](OC(=O)\C=C\c4ccc(O)c(O)c4)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
Compound: caffeoylglycolic acid methyl ester
SMILES: COC(=O)COC(=O)\C=C\c1ccc(O)c(O)c1
Compound: 3-(Z)-caffeoyllupeol
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C/c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]
Compound: Lucidin omega-methyl ether
SMILES: COCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O
Compound: calabricoside A
SMILES: [H][C@]1(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](OC[C@H](O)[C@@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1
Compound: calabricoside B
SMILES: [H][C@]1(O[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H]2O)[C@@H](OC[C@H](O)[C@@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1
Compound: (+)-calanolide A
SMILES: CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12
Compound: (-)-calanolide B
SMILES: CCCc1cc(=O)oc2c3[C@@H](O)[C@@H](C)[C@H](C)Oc3c3C=CC(C)(C)Oc3c12
Compound: Calanolide E2 (diastereoisomer of calanolide E1)
SMILES: CCCC1CC(=O)Oc2c1c1OC(C)(C)C=Cc1c(O)c2C(=O)C(C)C(C)O
Compound: Calanolide F
SMILES: CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@H](C)Oc3c3C=CC(C)(C)Oc3c12
Compound: callipeltin A
SMILES: [H][C@]1(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@H](C)CC(C)C)[C@@H](C)[C@@H](C)C(N)=O)[C@@H](C)OC(=O)[C@H](C)N(C)C(=O)[C@]([H])(NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=N)NC1=O)[C@H](OC)c1ccc(O)cc1)[C@@H](C)O
Compound: callophycoic acid A
SMILES: [H][C@@]12Cc3cc(ccc3OCC1=CC[C@H](Br)[C@@]2(C)CC\C=C(/C)CCC=C(C)C)C(O)=O
Compound: callophycoic acid B
SMILES: [H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC\C=C(/C)CCC=C(C)C)C(O)=O
Compound: callophycoic acid C
SMILES: [H][C@@]12Cc3cc(ccc3OCC1=CC[C@H](Br)[C@@]2(C)CC[C@@H]1[C@@](C)(O)CC[C@H](Br)C1(C)C)C(O)=O
Compound: lucidine B
SMILES: [H][C@]1(CC[C@]2([H])[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O
Compound: callophycoic acid D
SMILES: [H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC[C@@H]1[C@@](C)(O)CC[C@H](Br)C1(C)C)C(O)=O
Compound: callophycoic acid E
SMILES: [H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC[C@@H]1C(=C)CC[C@H](Br)C1(C)C)C(O)=O
Compound: callophycoic acid F
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1=CCc2cc(ccc2OC1)C(O)=O
Compound: callophycoic acid G
SMILES: [H][C@]12CCC(=C)[C@@H](Cc3cc(ccc3O)C(O)=O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC=C(C)C
Compound: callophycoic acid H
SMILES: [H][C@]12CCC(=C)[C@@H](Cc3cc(cc(Br)c3O)C(O)=O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC=C(C)C
Compound: callophycol A
SMILES: [H][C@]12CCC(=C)[C@@H](Cc3cc(Br)cc(Br)c3O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC(Br)C(C)(C)Cl
Compound: callophycol B
SMILES: [H][C@]12CCC(=C)[C@@H](Cc3cc(Br)cc(Br)c3O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC(Cl)C(C)(C)Br
Compound: callysponginol sulfate A
SMILES: [Na+].CCCCCC\C=C/CCCCCCCCCCCCC#C[C@@H](OS([O-])(=O)=O)C(O)=O
Compound: calotropone
SMILES: [H][C@]12C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@](O)(CC[C@]3(O)[C@]1([H])CC=C1C[C@@H](O)CC[C@]21C)C(C)=O
Compound: camellianoside
SMILES: [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
Compound: Luciduline
SMILES: C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C)C3
Compound: caminoside 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](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCC)O[C@]1([H])[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CCCCCCCCC)CCCCCCCC(C)=O
Compound: candelalide A
SMILES: [H][C@@]12CC[C@]3(C)[C@H](Cc4c(OC)oc(C)c(C)c4=O)C(=C)CC[C@@]3([H])[C@]1(C)CC=CO2
Compound: candelalide B
SMILES: [H][C@@]12CC[C@]3(C)[C@H](Cc4c(OC)oc(C)c(C)c4=O)C(=C)CC[C@@]3([H])[C@]1(C)C[C@H](O)[C@@H](O2)C(C)(C)O
Compound: candelalide C
SMILES: [H][C@@]12CC[C@]3(C)[C@H](Cc4c(OC)oc(C)c(C)c4=O)C(=C)CC[C@@]3([H])[C@]1(C)CC[C@@H](O2)C(C)(C)O
Compound: capilliposide B
SMILES: [H][C@@]1(CO[C@@H](O[C@@]2([H])CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC[C@@]35O[C@@H](O)[C@]6([C@H](O)C[C@@]43C)[C@H](CC(C)(C)C[C@@]56[H])OC(=O)CCCCC)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@]1([H])OC[C@@H](O)[C@H](O)[C@H]1O
Compound: Capillolide
SMILES: [H][C@]12CC[C@@](C)(OC(=O)C1=C)[C@@H](O)CCC(C)=CCC[C@](C)(O)[C@H](O)C2
Compound: cardivin A
SMILES: [H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(\C)=C/C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)CC
Compound: cardivin B
SMILES: [H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(C)CC)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)C
Compound: cardivin C
SMILES: [H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(C)C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(\C)=C/C
Compound: cardivin D
SMILES: [H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(C)C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)C
Compound: caribenol A
SMILES: [H][C@]12CC[C@H](C)C3=C1[C@@](O)(OC3=O)[C@@]1(C)CC(C)=C[C@@]1([H])C[C@@H]2C
Compound: caribenol B
SMILES: [H][C@]12CC[C@H](C)C3=C1[C@](O)([C@@H](C[C@@H]2C)C=C(C)C)[C@](C)(O)C3=O
Compound: Carmabin A
SMILES: COc1ccc(C[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)C(C)CC(C)CCCCC#C)C(N)=O)cc1
Compound: dragomabin
SMILES: COc1ccc(C[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)CCCCC#C)C(N)=O)cc1
Compound: dragonamide A
SMILES: CC(C)[C@H](N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C)CCCCC#C)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
Compound: carnosic acid
SMILES: C1CC([C@]2([C@](C1)(C3=C(CC2)C=C(C(=C3O)O)C(C)C)C(=O)O)[H])(C)C
Compound: caseamemebrol A
SMILES: [H][C@]12C[C@@H](OC(=O)C(C)CC)C=C3[C@@H](O[C@H](OC(C)=O)[C@]13[C@H](O)C[C@H](C)[C@]2(C)C\C=C(/C)C=C)OC(C)=O
Compound: caseamemebrol B
SMILES: [H][C@]12C[C@@H](OC(=O)C(C)CC)C=C3[C@@H](O[C@H](OC(C)=O)[C@]13[C@H](O)C[C@H](C)[C@]2(C)C[C@H](O)C(=C)C=C)OC(C)=O
Compound: caseanigrescen A
SMILES: [H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(C)=O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O
Compound: caseanigrescen B
SMILES: [H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O
Compound: lucumin
SMILES: O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Compound: caseanigrescen C
SMILES: [H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O
Compound: caseanigrescen D
SMILES: [H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)C[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O
Compound: caseargrewiin A
SMILES: [H][C@]12C[C@H](OC(=O)CC(C)C)C=C3[C@@H](O[C@H](OC(C)=O)[C@]13[C@@H](C[C@H](C)[C@]2(C)CCC(=C)C=C)OC)OC(C)=O
Compound: caseargrewiin B
SMILES: [H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\C=C\c1ccc(O)cc1)[C@@H](C)[C@@]2(C)C\C=C(\C)C=C)OC(C)=O
Compound: caseargrewiin C
SMILES: [H][C@@]12C[C@@H](OC(=O)CC(C)C)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(C)=O)[C@@H](C)[C@@]2(C)C\C=C(\C)C=C)OC(C)=O
Compound: caseargrewiin D
SMILES: [H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13CC[C@@H](C)[C@@]2(C)C\C=C(\C)C=C)OC(C)=O
Compound: cassiarin A
SMILES: Cc1cc2cc(O)cc3oc(C)cc(n1)c23
Compound: cassiarin B
SMILES: COC(=O)CCCn1c(C)cc2cc(=O)cc3oc(C)cc1c23
Compound: cassiaside C2
SMILES: [H][C@]1(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4cc5cc(C)oc(=O)c5c(O)c34)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
Compound: cathestatin A
SMILES: NCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(O)=O
Compound: Ludovicin A
SMILES: C[C@@]12O[C@@H]1C[C@H](O)[C@]1(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]21
Compound: cathestatin B
SMILES: NCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1O[C@@H]1C(O)=O
Compound: catiguanin A
SMILES: COC(=O)C[C@@H]1c2cc(O)c(O)cc2Oc2cc(O)c3C[C@@H](O)[C@H](Oc3c12)c1ccc(O)c(O)c1
Compound: catiguanin B
SMILES: COC(=O)C[C@H]1c2cc(O)c(O)cc2Oc2cc(O)c3C[C@@H](O)[C@H](Oc3c12)c1ccc(O)c(O)c1
Compound: caudatin-3-O-beta-cymaropyranoside
SMILES: [H][C@@]1(C[C@H](OC)[C@H](O)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1(O)[C@]2([H])C[C@@H](OC(=O)\C=C(/C)C(C)C)[C@]2(C)[C@@](O)(CC[C@]12O)C(C)=O
Compound: caulophine
SMILES: COc1ccc2C(=O)c3c(OC)cc(CCN(C)C)c(O)c3-c2c1O
Compound: celasdin B
SMILES: [H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@]12C
Compound: celebixanthone
SMILES: COc1c(O)c(O)c2oc3cccc(O)c3c(=O)c2c1CC=C(C)C
Compound: 5-O-methylcelebixanthone
SMILES: COc1c(O)c(OC)c2oc3cccc(O)c3c(=O)c2c1CC=C(C)C
Compound: ceratamine A
SMILES: CNc1nc2ccn(C)c(=O)c(Cc3cc(Br)c(OC)c(Br)c3)c2n1
Compound: ceratamine B
SMILES: CNc1nc2cc[nH]c(=O)c(Cc3cc(Br)c(OC)c(Br)c3)c2n1
Compound: chaetominine
SMILES: [H][C@]12N3[C@@H](C)C(=O)N1c1ccccc1[C@@]2(O)C[C@H](C3=O)n1cnc2ccccc2c1=O
Compound: chaetoxanthone A
SMILES: [H][C@]12C[C@@H](O)C[C@](C)(Oc3cc4oc5cccc(OC)c5c(=O)c4c(O)c13)O2
Compound: chaetoxanthone B
SMILES: COc1cccc2oc3cc4OC5(C)CCCC(O5)c4c(O)c3c(=O)c12
Compound: chaetoxanthone C
SMILES: COc1cccc2oc3c(Cl)c(O)c([C@H]4CCC[C@@H](C)O4)c(O)c3c(=O)c12
Compound: chamaejasmenin A
SMILES: [H][C@]1(Oc2cc(O)cc(O)c2C(=O)[C@@]1([H])[C@@]1([H])C(=O)c2c(O)cc(O)cc2O[C@]1([H])c1ccc(OC)cc1)c1ccc(OC)cc1
Compound: chamaejasmenin D
SMILES: [H][C@@]1(Oc2cc(O)cc(O)c2C(=O)[C@@]1([H])[C@]1([H])C(=O)c2c(O)cc(OC)cc2O[C@]1([H])c1ccc(OC)cc1)c1ccc(O)cc1
Compound: Chemomicin A
SMILES: CC1(O)C(O)C(O)C2(O)C(CCC34OC23C(O)c2cccc(O)c2C4=O)C1=O
Compound: 2alpha-(2'-pyrrolyl)-4alpha-methoxycarbonyl-5beta-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane
SMILES: CCCCCC(C)C[C@H]1CO[C@@H](N[C@@H]1C(=O)OC)c1ccc[nH]1
Compound: chloropeptin I
SMILES: [H][C@]1(Cc2ccc(Oc3cc4cc(c3O)-c3cccc5c(C[C@@H](NC(=O)C(=O)c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@@H](C(=O)N[C@@]4([H])C(=O)N[C@@H](C(=O)N1C)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1)c[nH]c35)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1
Compound: chloropeptin II
SMILES: [H][C@@]12NC(=O)[C@H](NC(=O)[C@@H](Cc3c[nH]c4cc(ccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(O)=O)c2ccc(O)cc2)cc1)c3O)NC(=O)C(=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1
Compound: 3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4,5-trimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one
SMILES: [H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H]2OC(C)=O)[C@]1(O)[C@@H](C)C(=O)CCC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O