Datasets:
maykcaldas
/
smiles-transformers

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text
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1
2.03k
formula
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25
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NumHDonors
int64
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131
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NumHAcceptors
int64
0
276
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MolLogP
float64
-98.2
181
⌀
NumHeteroatoms
int64
0
384
⌀
RingCount
int64
0
85
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NumRotatableBonds
int64
0
294
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NumAromaticBonds
int64
0
432
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NumAcidGroups
int64
0
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NumBasicGroups
int64
0
56
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Apol
float64
0.2
1.48k
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N#Cc1ccc2sc(-c3ccc4nc(-c5cc6cc(C#N)ccc6s5)oc4c3)cc2c1
C25H11N3OS2
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N#Cc1ccc2scc(-c3ccc4nc(-c5csc6ccc(C#N)cc56)oc4c3)c2c1
C25H11N3OS2
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C[Si]1(C)c2ccsc2-c2sc(-c3ccc4nc(-c5cc6c(s5)-c5sccc5[Si]6(C)C)oc4c3)cc21
C27H21NOS4Si2
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CN1C(=O)C(=Cc2sc(-c3ncnc(C(F)(F)F)n3)c3c2OCCS3)C(=O)N(C)C1=O
C17H12F3N5O4S2
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C19H15N7O5S
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O=C(c1ccoc1)c1ccc(-c2ccc3nc(-c4ccc(C(=O)c5ccoc5)s4)oc3c2)s1
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CN1C(=O)C(=Cc2nc3ccc(C4=C5C(=O)N(C)C(c6cc(F)cc7nsnc67)=C5C(=O)N4C)cc3o2)C(=O)N(C)C1=O
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CN1C=C2C(=O)N(C)C(c3ccc4nc(C5=C6C(=O)N(C)C=C6C(=O)N5C)oc4c3)=C2C1=O
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N#CC(C#N)=C1c2ccsc2-c2sc(-c3ccc4nc(-c5cc6c(s5)-c5sccc5C6=C(C#N)C#N)oc4c3)cc21
C31H9N5OS4
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C=c1ccc(=c2ccc(=Cc3ccc4nc(C=c5ccc(=c6ccc(=C)s6)s5)oc4c3)s2)s1
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C15H7N3O7
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CN1C(=O)C(=Cc2ccc(C(=O)c3cocc3-c3cc4c(=O)[nH]c(=O)c5ccc6c(=O)[nH]c(=O)c3c6c54)s2)C(=O)N(C)C1=O
C30H16N4O9S
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C13H7N7O
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c1cnc(-c2ccc3nc(-c4nccnn4)oc3c2)nn1
C13H7N7O
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c1cc2c(s1)-c1sccc1[SiH]2c1ccc2nc([SiH]3c4ccsc4-c4sccc43)oc2c1
C23H13NOS4Si2
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c1cc2nc(-c3scc4c3SCCS4)oc2cc1-c1scc2c1SCCS2
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Fc1ccc2nsnc2c1-c1ccc2nc(-c3c(F)ccc4nsnc34)oc2c1
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CN1C(=O)C(=Cc2sc(C#N)c(-c3ccnc(-c4ccsc4C(=O)c4ccoc4)n3)c2C#N)C(=O)N(C)C1=O
C26H14N6O5S2
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Fc1ncc2nsnc2c1-c1ccc2nc(-c3c(F)ncc4nsnc34)oc2c1
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C17H5F2N7OS2
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C27H14N8O3S2
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C19H5N5OS2
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Cc1nc2csc(-c3ccc4nc(-c5scc6nc(C)c(C)nc56)oc4c3)c2nc1C
C23H17N5OS2
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Fc1sc2nc3sccc3c(-c3ccc4nc(-c5c6ccsc6nc6sc(F)c(F)c56)oc4c3)c2c1F
C25H7F4N3OS4
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CN1C(=O)C(=Cc2scc(-c3sc4ccc(C#N)cc4c3-c3ncccn3)c2C(=O)O)C(=O)N(C)C1=O
C25H15N5O5S2
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Fc1sc2nc3sc(-c4ccc5nc(-c6cc7cc8c(F)c(F)sc8nc7s6)oc5c4)cc3cc2c1F
C25H7F4N3OS4
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C23H9N5OS2
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CN1C(=O)C(=Cc2sc(-c3cnc(-c4ccsc4C(=O)c4ccoc4)nc3)c3c2SCCO3)C(=O)N(C)C1=O
C26H18N4O6S3
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N#Cc1ccc(C=C(c2ccc(C#N)cc2)c2ccc3nc(C(=Cc4ccc(C#N)cc4)c4ccc(C#N)cc4)oc3c2)cc1
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c1cc2c(s1)-c1sc(-c3ccc4nc(-c5cc6c(s5)-c5sccc5C65OCCO5)oc4c3)cc1C21OCCO1
C29H17NO5S4
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CN1C(=O)C(=Cc2sc(-c3ccnc(C(=O)O)n3)c3c2SCCS3)C(=O)N(C)C1=O
C18H14N4O5S3
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C(=Cc1ccncn1)c1ccc2nc(C=Cc3ccncn3)oc2c1
C19H13N5O
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CN1C(=O)C(=Cc2scc(-c3ncnc(-c4cc5c(s4)-c4sccc4[Si]5(C)C)n3)c2C(=O)O)C(=O)N(C)C1=O
C25H19N5O5S3Si
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C=Cc1ccnc(-c2ccc3nc(-c4nccc(C=C)n4)oc3c2)n1
C19H13N5O
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C25H13NO5S2
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C25H13NO5S2
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C23H5F4NOS6
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C29H14F2N6O4S2
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C19H13NO3S4
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c1cc2nc(-c3scc4c3OCCS4)oc2cc1-c1scc2c1OCCS2
C19H13NO3S4
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c1cc2nc(-c3c4c(cc5cscc35)N=S=N4)oc2cc1-c1c2c(cc3cscc13)N=S=N2
C23H9N5OS4
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C15H9N5O
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C(=C(c1ccc2nc(C(=Cc3cccs3)c3cccs3)oc2c1)c1cccs1)c1cccs1
C27H17NOS4
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C19H5F4N5OS2
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CN1C(=O)C(=Cc2ncc(-c3ccnc(C(=O)O)n3)nn2)C(=O)N(C)C1=O
C15H11N7O5
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FC1=NC2C=CC=C(c3ccc4nc(C5=CC=CC6N=C(F)C(F)=NC56)oc4c3)C2N=C1F
C23H13F4N5O
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C23H9N5O3
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CC1(C)c2cc3c(cc2-c2sc(-c4nc5ccccc5o4)cc21)C(C)(C)c1cc(-c2nc4ccccc4o2)sc1-3
C34H24N2O2S2
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C28H22N4S2
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C28H16FN7O3S2
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CN1C(=O)C(=Cc2cocc2C(=O)c2ccc(-c3cocc3C(=O)c3cccs3)s2)C(=O)N(C)C1=O
C25H16N2O7S2
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CN1C(=O)C(=Cc2ccsc2C(=O)c2cocc2-c2ccc(C(=O)c3ccoc3)s2)C(=O)N(C)C1=O
C25H16N2O7S2
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C31H22N6O7
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C31H22N6O7
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CN1C(=O)C(=Cc2noc(-c3nccc(-c4c(F)c(F)cc5nsnc45)n3)c2C(=O)O)C(=O)N(C)C1=O
C21H11F2N7O6S
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C28H20N2O6S2
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CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4ccc(C(=O)c5cocc5C#N)s4)cc2[Si]3(C)C)C(=O)N(C)C1=O
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