Datasets:

gbyuvd
/

bioactives-naturals-smiles-molgen

SMILES stringlengths 1 952
CC=C(N=CS)C(=O)OC1C(COC(C)=O)OC(C2(O)CC(=O)C(N)=C(C(=O)O)C2=O)C(O)C1OC1CC(OC)C(O)C(C)O1
COc1cc(C)cc2c1C(=O)OC1C(O)C=CC3c4c(cc(OC)c5c4C(=O)c4c(OC)ccc(OC)c4C5=O)CC31C2O
COc1cc(C)cc2c1C(=O)OC1C(O)C=CC3c4c(cc(OC)c5c4C(=O)c4cccc(O)c4C5=O)CC31C2O
CC1(C)CC2C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)CC(C)(CCOC(=O)C(C)(C)C)C2C1
COc1cc(C)cc2c1C(=O)OC1C(O)C=CC3c4c(cc(O)c5c4C(=O)c4cccc(O)c4C5=O)CC31C2O
CC1OC(=O)C2(C(C)CCC(O)C2O)C1O
CC(=O)Oc1cc(C)cc2c1C(=O)OC1C(OC(C)=O)C=CC3c4c(cc(OC(C)=O)c5c4C(=O)c4c(OC(C)=O)ccc(OC(C)=O)c4C5=O)CC31C2OC(C)=O
CC(=O)OCCC1(C)CC(OC(C)=O)C(OC(C)=O)C2CC(C)(C)CC21
CC1(C)CC2C(O)C(=O)CC(C)(CC=O)C2C1
COc1cccc2c1C(=O)c1c(OC)cc3c(c1C2=O)C1C=CC(=O)C2(O)C(=O)c4c(OC)cc(C)cc4C(=O)C12C3
Cc1cc(O)c2c(c1)C(=O)C13Cc4cc(O)c5c(c4C1C=CC(=O)C3(O)C2=O)C(=O)c1cccc(O)c1C5=O
COc1ccc(C2Oc3c(I)c(OC)cc(OC)c3CC2OC)cc1OC
COc1c(C)c(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
COc1cc(OC(C)=O)c(I)c2c1CCC(c1ccccc1)O2
COc1c(Cl)c(OC(C)=O)c(Cl)c2c1CCC(c1ccccc1)O2
C=C(c1cc(-c2cc3cc(C=CC)ccc3o2)c(OC)cc1OC(C)=O)c1cc(C=CC)ccc1OC(=O)c1ccc(O)cc1
C=C(c1cc(C=CC)ccc1O)c1cc(-c2cc3cc(C=CC)ccc3o2)c(OC)cc1O
COc1ccc(C2CC(=O)c3c(OC)c(Cl)c(OC)c(Cl)c3O2)cc1Cl
COc1ccc(C2CC(=O)c3c(OC)c(Cl)c(OC)c(Cl)c3O2)cc1
COc1c(Cl)ccc2c1C(=O)CC(c1ccccc1)O2
CCC1c2cc3c(C)c(-c4ccc(O)cc4)oc3cc2C(c2ccc3oc(-c4ccc(O)cc4)c(C)c3c2)C1C
C=CC1(C)CCC(C(C)C(=O)C(C=C(C)C)OC(C)=O)C12C(=O)Oc1cc(OC)ccc1C2=O
O=C(O)C1ON=C(c2ccccc2)C1C(=O)O
ON=C(Cl)Cc1cc(-c2ccccc2)no1
COC=Cc1cc(-c2ccccc2)no1
c1ccc(-c2cc(-c3cc(-c4ccccc4)on3)on2)cc1
CCC(C(C)=Cc1ccc2c(c1)C(C)C(c1ccc(O)cc1)O2)c1ccc2c(c1)C(C)C(c1ccc(O)cc1)O2
CC(=O)OCC1=C2C(=O)C(OC(C)=O)C2(C)C2CC(C)(C)CC2C1OC(C)=O
ON=Cc1cc(-c2cc(C=NO)no2)on1
c1cc(-c2cc(-c3cc(-c4cc(-c5cc(-c6cc(-c7cc(-c8ccon8)no7)on6)on5)no4)no3)on2)no1
CCOC(OCC)c1cc(-c2cc(C(OCC)OCC)on2)no1
CC1(C(=O)O)ON=C(c2ccccc2)C1C(=O)O
CC(=O)OCC1(C)Cc2cc3c(c(C)c2C1)C(=O)COC3
CC(=O)OC1C(C2OC2C(C)(C)O)=CC(=O)C(C)C1OC(C)=O
CC(=O)OC1C(C2OC2C(C)(C)O)=CC(=O)C(C)C1O
CC(=O)Oc1cc2c(cc1C)OC13CC(C)=CC2C1(C=CC(C)(C)O)C(=O)C=C(C)C3=O
CC(=O)OCC1(C)CC2=C(C)c3c(coc3C(=O)O)CC2C1
COC(=O)c1occ2c1C(C)=C1CC(C)(C)CC1C2
Cc1cc(O)c2c(c1)OC1(C)CCC(C(C)C)C2C1
Cc1cc(O)cc(OC2CC(C)CCC2C(C)C)c1
COc1cc(O)c2c(c1)CCCCCCCCCCCCCC(C)OC2=O
CC(=O)Oc1cc(CCCCCCCCCCCCCC(C)OC(C)=O)c(C(=O)O)c(OC(C)=O)c1
CCCCC(C#CC(CC)OC(=O)C(OC)(c1ccccc1)C(F)(F)F)OC(=O)C(OC)(c1ccccc1)C(F)(F)F
CCC(O)C=CCO
CC(=O)Oc1cc(C)cc(OC2CC(C)CC=C2C(C)C)c1
Cc1ccc2c(c1)OC1(C)CCCCC21
Cc1cc(O)c(C2=C(C(C)C)CCC(C)C2)c(O)c1
Cc1cc(O)c2c(c1)OC1(C(C)C)CCC(C)CC21
CC1=C(CCCCCCCCCCCCCCC(C)O)C(=O)NC1=O
CC(=O)CCCCCCCCCCCCCCC1=C(C)C(=O)NC1=O
CC1=C(CCCCCCCCCCCCCCC(C)O)COC1=O
O=c1oc(-c2ccccc2)cc2ccncc12
COc1cc(C2Oc3c(OC)cc4ccc(=O)oc4c3OC2C)ccc1OC(C)=O
O=c1c2cnccc2cc(-c2ccccc2)n1Cc1c[nH]c2ccccc12
CC1(O)Cc2ccncc2C(=O)N1Cc1c[nH]c2ccccc12
Cc1cc2ccncc2c(=O)n1Cc1c[nH]c2ccccc12
Cc1cc2c(c(=O)n1Cc1c[nH]c3ccccc13)CN1CCc3c([nH]c4ccccc34)C1C2
COc1c(CC(C)OC(C)=O)c2c3c(CC(C)OC(C)=O)c(OC)c(=O)c4c(OC(C)=O)cc(OC)c(c5c(OC)cc(OC(C)=O)c(c1=O)c52)c43
COc1c(OC)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(OC)c(OC)c(CC(C)O)c(c(c1CC(C)O)c23)c54
Cc1ccc(O)c(C=CC(C)(C)O)c1
COC1=CC(=O)c2c(O)c(OC)c(CC(C)O)c3c2C12OOC31C(CC(C)O)=C(OC)C(=O)c3c(O)cc(OC)c2c31
CC12Cc3ccccc3CN1CCc1c2[nH]c2ccccc12
COc1cc(O)c2c(c1N)C(=O)C(N)=CC2=O
COc1cc2c(c3c1CCC(c1ccccc1)O3)C1CC(c3ccccc3)Oc3cc(O)cc(c31)O2
COc1cc2c(c3c1CCC(c1ccccc1)O3)C1CC(c3ccccc3)Oc3cc(O)c(C)c(c31)O2
COc1cc2c(c3c1CCC(c1ccccc1)O3)C1CC(c3ccccc3)(Oc3cc(OC(C)=O)c(C)c(OC(C)=O)c31)O2
CCCCCc1cc(O)cc2c1C(C)(C)C1CCC(C)CC1O2
CCCCCc1cc(O)c2c(c1)Oc1cc(C)ccc1C2(C)C
CCCCCc1cc(OC(C)=O)cc2c1C(C)(C)C1=CCC(C)CC1O2
CCCCCc1cc(O)c2c(c1)OC1CC(C)CC=C1C2(C)C
CCCCCc1cc(O)cc2c1C1CC(C)CC(O2)C1=C(C)C
CCCCCc1cc(O)c2c(c1)OC1CC(C)CC2C1=C(C)C
CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)CC21
CCCCCc1cc(O)cc2c1C1CC(C)CC=C1C(C)(C)O2
O=c1oc2ccccc2cc1-c1ccccc1OCc1ccccc1
CC(C(=O)O)C1CCCC1C(=O)O
CC(C=O)C1CCCC1C(=O)O
CC(=O)Oc1ccc(OC(C)=O)c2c1C(=O)C=C(N)C2=O
COc1c2c(cc3cc(OC(C)=O)c4c(=O)cc(C)oc4c13)C=CC2=O
COc1c(C)c2cc3c(c(OC)c2c2oc(C)cc(=O)c12)C(=O)CC3
CCOC1CN(C)CCO1
C#CCOC1CN(C)CCO1
CN1CCOC(OCC(F)(F)F)C1
CC(O)C(Oc1ccccc1O)c1ccccc1
C=CCc1ccc2c(c1)OC(c1cc(OC)c(OC)c(OC)c1)C(C)O2
COc1cc2cc3c(c(OC)c2c2oc(C)cc(=O)c12)C(=O)CC3
Cc1cc(=O)c2c(O)cc3c(c2o1)CC1C(O)CCC1C3
CC1CCC2=C(O1)c1cc3c(cc1C(=O)C2=O)CCC3
CC1CC(=O)c2c(O)cc3cc4c(cc3c2O1)CCC4
CC1CCc2c(O)cc3c(c2O1)CC1CCCC1C3
CC1CC(=O)c2c(O)cc3c(c2O1)CC1CCCC1C3
COc1c2c(cc3cc(OC(C)=O)c4c(=O)cc(C)oc4c13)CCC2=O
COc1cc2c3c4c(cc(OC)c5c(=O)c6c(c(c7c(CC(C)O)c(O)c(=O)c1c37)c54)CC(C)O6)OCO2
COc1c(N)c2c(=O)cc3c4c5c(cc(=O)c6c(N)c(OC)c(CC(C)O)c(c(c1CC(C)O)c24)c65)OCO3
CC(=O)OC1=CC=C2C3c4c(ccc(OC(C)=O)c4C(=O)CC3OC(C)=O)C3C(OC(C)=O)CC(=O)C1C23
CCOC1CCCN(Cc2ccccc2)CO1
CCOC1CCC[N+](C)(Cc2ccccc2)CO1
CC(=O)OC1CN(Cc2ccccc2)CCO1
CCN1CCOC(OC(C)=O)C1
CN1CCOC(OC(=O)CCC(c2ccccc2)c2ccccc2)C1

End of preview. Expand in Data Studio

Valid Bioactives and Natural Product SMILES

~2.7M valid SMILES built and curated from ChemBL34 (Zdrazil et al. 2023), COCONUTDB (Sorokina et al. 2021), and Supernatural3 (Gallo et al. 2023) dataset.

Curated by: gbyuvd

References

BibTeX

COCONUTDB

@article{sorokina2021coconut,
  title={COCONUT online: Collection of Open Natural Products database},
  author={Sorokina, Maria and Merseburger, Peter and Rajan, Kohulan and Yirik, Mehmet Aziz and Steinbeck, Christoph},
  journal={Journal of Cheminformatics},
  volume={13},
  number={1},
  pages={2},
  year={2021},
  doi={10.1186/s13321-020-00478-9}
}

ChemBL34

@article{zdrazil2023chembl,
  title={The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods},
  author={Zdrazil, Barbara and Felix, Eloy and Hunter, Fiona and Manners, Emma J and Blackshaw, James and Corbett, Sybilla and de Veij, Marleen and Ioannidis, Harris and Lopez, David Mendez and Mosquera, Juan F and Magarinos, Maria Paula and Bosc, Nicolas and Arcila, Ricardo and Kizil{\"o}ren, Tevfik and Gaulton, Anna and Bento, A Patr{\'i}cia and Adasme, Melissa F and Monecke, Peter and Landrum, Gregory A and Leach, Andrew R},
  journal={Nucleic Acids Research},
  year={2023},
  volume={gkad1004},
  doi={10.1093/nar/gkad1004}
}

@misc{chembl34,
  title={ChemBL34},
  year={2023},
  doi={10.6019/CHEMBL.database.34}
}

SuperNatural3

@article{Gallo2023,
  author = {Gallo, K and Kemmler, E and Goede, A and Becker, F and Dunkel, M and Preissner, R and Banerjee, P},
  title = {{SuperNatural 3.0-a database of natural products and natural product-based derivatives}},
  journal = {Nucleic Acids Research},
  year = {2023},
  month = jan,
  day = {6},
  volume = {51},
  number = {D1},
  pages = {D654-D659},
  doi = {10.1093/nar/gkac1008}
}

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