Hugging Face's logo

Datasets:
maykcaldas
/
smiles-transformers

Modalities:
Tabular
Text
Formats:
parquet
Languages:
English
Size:
1B - 10B
Libraries:
Datasets
Dask
License:
Dataset card Viewer Files Community
Dataset Viewer
Auto-converted to Parquet
Full Screen
text
stringlengths
1
2.03k
formula
stringlengths
1
25
⌀
NumHDonors
int64
0
131
⌀
NumHAcceptors
int64
0
276
⌀
MolLogP
float64
-98.2
181
⌀
NumHeteroatoms
int64
0
384
⌀
RingCount
int64
0
85
⌀
NumRotatableBonds
int64
0
294
⌀
NumAromaticBonds
int64
0
432
⌀
NumAcidGroups
int64
0
48
⌀
NumBasicGroups
int64
0
56
⌀
Apol
float64
0.2
1.48k
⌀
CN1C(=O)C(=Cc2occc2C(=O)c2ccc(-c3ncc(C4=CC=CC5N=C(F)C(F)=NC45)cn3)s2)C(=O)N(C)C1=O
C28H18F2N6O5S
0
10
3.9029
14
6
5
16
0
0
75.906274
CN1C(=O)C(=CC2=CC=C(c3cnc(-c4ccc(C(=O)c5ccoc5)s4)nc3)C3N=C(F)C(F)=NC23)C(=O)N(C)C1=O
C28H18F2N6O5S
0
10
3.8161
14
6
5
16
0
0
75.906274
CN1C(=O)C(=Cc2ncc(-c3ccc(C(=O)c4cocc4C=Cc4ccncn4)s3)nn2)C(=O)N(C)C1=O
C25H17N7O5S
0
11
2.8183
13
5
6
22
0
0
69.945481
CN1C(=O)C(=Cc2nccc(C=Cc3cocc3C(=O)c3ccc(-c4cncnn4)s3)n2)C(=O)N(C)C1=O
C25H17N7O5S
0
11
2.8183
13
5
6
22
0
0
69.945481
CN1C(=O)C(=Cc2sc(C#N)c(-c3ncc(-c4ccsc4C(=O)c4ccoc4)cn3)c2C#N)C(=O)N(C)C1=O
C26H14N6O5S2
0
11
3.93476
13
5
5
21
0
0
71.505102
CN1C(=O)C(=Cc2cocc2C(=O)c2sccc2-c2cnc(-c3c(C#N)csc3C#N)nc2)C(=O)N(C)C1=O
C26H14N6O5S2
0
11
3.93476
13
5
5
21
0
0
71.505102
CN1C(=O)C(=Cc2c(F)cc(-c3sc4ccc(C#N)cc4c3C=Cc3ccncn3)c3nsnc23)C(=O)N(C)C1=O
C28H16FN7O3S2
0
10
4.97798
13
6
4
26
0
0
76.411688
CN1C(=O)C(=Cc2nccc(C=Cc3c(-c4cc(F)cc5nsnc45)sc4ccc(C#N)cc34)n2)C(=O)N(C)C1=O
C28H16FN7O3S2
0
10
4.97798
13
6
4
26
0
0
76.411688
CN1C(=O)C(=Cc2nc3ccc(-c4cnc(-c5occc5C(=O)c5cccs5)nc4)cc3o2)C(=O)N(C)C1=O
C27H17N5O6S
0
10
4.2711
12
6
5
26
0
0
72.067481
CN1C(=O)C(=Cc2ccc(C(=O)c3ccoc3-c3ncc(-c4ccc5ncoc5c4)cn3)s2)C(=O)N(C)C1=O
C27H17N5O6S
0
10
4.2711
12
6
5
26
0
0
72.067481
CN1C(=O)C(=Cc2ncc(-c3ncc(-c4cc5c(s4)-c4sccc4C54OCCO4)cn3)nn2)C(=O)N(C)C1=O
C25H17N7O5S2
0
12
2.7807
14
7
3
22
0
0
72.845481
CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4cnc(-c5cncnn5)nc4)cc2C32OCCO2)C(=O)N(C)C1=O
C25H17N7O5S2
0
12
2.7807
14
7
3
22
0
0
72.845481
CN1C(=O)C(=Cc2ccnc(-c3ccnc(-c4cscc4C(=O)O)n3)n2)C(=O)N(C)C1=O
C20H14N6O5S
1
9
1.7941
12
4
4
17
1
0
58.045102
CN1C(=O)C(=Cc2scc(-c3nccc(-c4ncccn4)n3)c2C(=O)O)C(=O)N(C)C1=O
C20H14N6O5S
1
9
1.7941
12
4
4
17
1
0
58.045102
CN1C(=O)C(=Cc2ccnc(-c3ncc([SiH]4C=C5OCCOC5=C4)cn3)n2)C(=O)N(C)C1=O
C21H18N6O5Si
0
9
-0.2919
12
5
3
12
0
0
64.952274
CN1C(=O)C(=Cc2c(F)c(F)c(-c3c(C(=O)O)sc4ccc(C#N)cc34)c(F)c2F)C(=O)N(C)C1=O
C23H11F4N3O5S
1
6
4.12838
13
4
3
16
1
0
60.252723
CN1C(=O)C(=Cc2onc(-c3cnc(-c4scc5c4SCCS5)nc3)c2C(=O)O)C(=O)N(C)C1=O
C21H15N5O6S3
1
11
3.1899
14
5
4
16
1
0
65.973895
CN1C(=O)C(=Cc2sc(-c3ncc(-c4nocc4C(=O)O)cn3)c3c2SCCS3)C(=O)N(C)C1=O
C21H15N5O6S3
1
11
3.1899
14
5
4
16
1
0
65.973895
CN1C(=O)C(=Cc2noc(-c3ncnc(-c4cc5c(s4)-c4sccc4C54OCCO4)n3)c2C(=O)O)C(=O)N(C)C1=O
C25H16N6O8S2
1
13
2.6769
16
7
4
21
1
0
73.484688
CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4ncnc(-c5oncc5C(=O)O)n4)cc2C32OCCO2)C(=O)N(C)C1=O
C25H16N6O8S2
1
13
2.6769
16
7
4
21
1
0
73.484688
CN1C(=O)C(=Cc2sc(C#N)c(-c3cnc(-c4sc(C#N)cc4C#N)nc3)c2C#N)C(=O)N(C)C1=O
C23H10N8O3S2
0
11
2.85412
13
4
3
16
0
0
64.15393
CN1C(=O)C(=Cc2c(C#N)sc(-c3ncc(-c4c(C#N)csc4C#N)cn3)c2C#N)C(=O)N(C)C1=O
C23H10N8O3S2
0
11
2.85412
13
4
3
16
0
0
64.15393
CN1C(=O)C(=Cc2sc(C#N)c(-c3cnc(C=Cc4ccncn4)nc3)c2C#N)C(=O)N(C)C1=O
C23H14N8O3S
0
10
2.34266
12
4
4
17
0
0
63.921102
CN1C(=O)C(=Cc2nccc(C=Cc3ncc(-c4c(C#N)csc4C#N)cn3)n2)C(=O)N(C)C1=O
C23H14N8O3S
0
10
2.34266
12
4
4
17
0
0
63.921102
CN1C(=O)C(=Cc2ncc(-c3c(C4=CC(=C(C#N)C#N)C=CS4)sc4ccc(C#N)cc34)nn2)C(=O)N(C)C1=O
C27H14N8O3S2
0
11
4.00394
13
5
3
16
0
0
73.861102
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3sc4ccc(C#N)cc4c3-c3cncnn3)S2)C(=O)N(C)C1=O
C27H14N8O3S2
0
11
3.91714
13
5
3
16
0
0
73.861102
Cc1nc2c(C=C3C(=O)N(C)C(=O)N(C)C3=O)sc(-c3ccc(C(=O)c4cocc4C#N)s3)c2nc1C
C25H17N5O5S2
0
10
4.16612
12
5
4
20
0
0
70.645481
CN1C(=O)C(=Cc2c(C#N)sc(-c3ncnc(C=Cc4ccncn4)n3)c2C#N)C(=O)N(C)C1=O
C22H13N9O3S
0
11
1.73766
13
4
4
17
0
0
62.594309
CN1C(=O)C(=Cc2nccc(C=Cc3ncnc(-c4sc(C#N)cc4C#N)n3)n2)C(=O)N(C)C1=O
C22H13N9O3S
0
11
1.73766
13
4
4
17
0
0
62.594309
CN1C(=O)C(=Cc2cc(F)c(-c3ccnc(C4=CC(=C(C#N)C#N)C=CS4)n3)c3nsnc23)C(=O)N(C)C1=O
C25H13FN8O3S2
0
11
3.66636
14
5
3
16
0
0
70.231309
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3nccc(-c4c(F)ccc5nsnc45)n3)S2)C(=O)N(C)C1=O
C25H13FN8O3S2
0
11
3.57956
14
5
3
16
0
0
70.231309
CN1C(=O)C(=Cc2sc(C#N)c(-c3nccc(C4=CC(=C(C#N)C#N)C=CS4)n3)c2C#N)C(=O)N(C)C1=O
C25H12N8O3S2
0
11
3.32742
13
4
3
11
0
0
69.007516
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3ccnc(-c4c(C#N)csc4C#N)n3)S2)C(=O)N(C)C1=O
C25H12N8O3S2
0
11
3.24062
13
4
3
11
0
0
69.007516
CN1C(=O)C(=Cc2ccnc(-c3ncc(C(F)(F)F)cn3)n2)C(=O)N(C)C1=O
C16H11F3N6O3
0
7
1.3862
12
3
2
12
0
0
46.171723
CN1C(=O)C(=Cc2ccc(C(=O)c3ccoc3-c3ccnc(C4=CC(=C(C#N)C#N)C=CS4)n3)s2)C(=O)N(C)C1=O
C28H16N6O5S2
0
11
4.40806
13
5
5
16
0
0
76.358688
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3nccc(-c4occc4C(=O)c4cccs4)n3)S2)C(=O)N(C)C1=O
C28H16N6O5S2
0
11
4.32126
13
5
5
16
0
0
76.358688
CN1C(=O)C(=Cc2ncnc(C3=CC=CC4N=C(F)C(F)=NC34)n2)C(=O)N(C)C1=O
C18H13F2N7O3
0
8
0.7454
12
4
2
6
0
0
51.568309
CN1C(=O)C(=CC2=CC=C(c3ncncn3)C3N=C(F)C(F)=NC23)C(=O)N(C)C1=O
C18H13F2N7O3
0
8
0.6586
12
4
2
6
0
0
51.568309
CN1C(=O)C(=Cc2cc(F)c(-c3ncc(C4=CC(=C(C#N)C#N)C=CS4)cn3)c3nsnc23)C(=O)N(C)C1=O
C25H13FN8O3S2
0
11
3.66636
14
5
3
16
0
0
70.231309
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3cnc(-c4c(F)ccc5nsnc45)nc3)S2)C(=O)N(C)C1=O
C25H13FN8O3S2
0
11
3.57956
14
5
3
16
0
0
70.231309
CN1C(=O)C(=Cc2noc(-c3sc4ccc(C#N)cc4c3C3=CC(=C(C#N)C#N)C=CS3)c2C(=O)O)C(=O)N(C)C1=O
C28H14N6O6S2
1
11
4.50514
14
5
4
15
1
0
75.827102
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3c(-c4oncc4C(=O)O)sc4ccc(C#N)cc34)S2)C(=O)N(C)C1=O
C28H14N6O6S2
1
11
4.41834
14
5
4
15
1
0
75.827102
C=Cc1ccnc(-c2sc3ccc(C#N)cc3c2-c2nc3ccc(C=C4C(=O)N(C)C(=O)N(C)C4=O)cc3o2)n1
C29H18N6O4S
0
9
5.11498
11
6
4
26
0
0
75.750274
CN1C(=O)C(=CC=Cc2ccnc(-c3sc4ccc(C#N)cc4c3-c3nc4ccccc4o3)n2)C(=O)N(C)C1=O
C29H18N6O4S
0
9
5.02818
11
6
4
26
0
0
75.750274
CN1C(=O)C(=CC=Cc2ccnc(-c3cocc3C(=O)c3ccc(-c4ncccn4)s3)n2)C(=O)N(C)C1=O
C26H18N6O5S
0
10
3.4761
12
5
6
22
0
0
71.272274
C=Cc1ccnc(-c2cocc2C(=O)c2ccc(-c3nccc(C=C4C(=O)N(C)C(=O)N(C)C4=O)n3)s2)n1
C26H18N6O5S
0
10
3.5629
12
5
6
22
0
0
71.272274
N#Cc1ccc2sc(-c3scc4c3SCCO4)c(-c3c(F)c(F)cc4nsnc34)c2c1
C21H9F2N3OS4
0
8
6.93588
10
6
2
25
0
0
59.777137
CN1C(=O)C(=C[Si]2(c3nccc(-c4ccsc4C(=O)c4ccoc4)n3)C=C3OCCOC3=C2)C(=O)N(C)C1=O
C26H20N4O7SSi
0
10
2.1075
13
6
5
16
0
0
77.38986
CN1C(=O)C(=Cc2cocc2C(=O)c2sccc2-c2ccnc([SiH]3C=C4OCCOC4=C3)n2)C(=O)N(C)C1=O
C26H20N4O7SSi
0
10
1.8036
13
6
5
16
0
0
77.38986
N#Cc1sc(-c2ccnc(-c3cc4cc5c(F)c(F)sc5nc4s3)n2)c(C#N)c1C1COc2nsnc2O1
C23H7F2N7O2S4
0
13
6.08206
15
7
3
30
0
0
67.165551
CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4ccnc(-c5ncccn5)n4)cc2C3=C(C#N)C#N)C(=O)N(C)C1=O
C27H14N8O3S2
0
11
3.98686
13
6
3
22
0
0
73.861102
CN1C(=O)C(=Cc2ccnc(-c3nccc(-c4cc5c(s4)-c4sccc4C5=C(C#N)C#N)n3)n2)C(=O)N(C)C1=O
C27H14N8O3S2
0
11
3.98686
13
6
3
22
0
0
73.861102
CN1C(=O)C(=Cc2sc(-c3ccnc(-c4cscc4C(=O)O)n3)c3c2OCCS3)C(=O)N(C)C1=O
C22H16N4O6S3
1
10
3.5501
13
5
4
16
1
0
67.300688
CN1C(=O)C(=Cc2scc(-c3nccc(-c4scc5c4SCCO5)n3)c2C(=O)O)C(=O)N(C)C1=O
C22H16N4O6S3
1
10
3.5501
13
5
4
16
1
0
67.300688
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3cocc3C(=O)c3ccc(-c4ccncn4)s3)S2)C(=O)N(C)C1=O
C28H16N6O5S2
0
11
4.32126
13
5
5
16
0
0
76.358688
CN1C(=O)C(=Cc2nccc(-c3ccc(C(=O)c4cocc4C4=CC(=C(C#N)C#N)C=CS4)s3)n2)C(=O)N(C)C1=O
C28H16N6O5S2
0
11
4.40806
13
5
5
16
0
0
76.358688
O=C(c1ccoc1)c1cccs1
C9H6O2S
0
3
2.5721
3
2
2
10
0
0
24.344758
CN1C(=O)C(=Cc2ccsc2C(=O)c2cocc2-c2ccnc(-c3scc4c3SCCO4)n2)C(=O)N(C)C1=O
C26H18N4O6S3
0
11
4.6759
13
6
5
21
0
0
75.674274
CN1C(=O)C(=Cc2sc(-c3nccc(-c4cocc4C(=O)c4cccs4)n3)c3c2OCCS3)C(=O)N(C)C1=O
C26H18N4O6S3
0
11
4.6759
13
6
5
21
0
0
75.674274
CN1C(=O)C(=Cc2noc(-c3nccc(-c4c5ccsc5nc5sc(F)c(F)c45)n3)c2C(=O)O)C(=O)N(C)C1=O
C24H12F2N6O6S2
1
11
4.0332
16
6
4
25
1
0
68.567516
c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
C26H20
0
0
6.694
0
4
4
24
0
0
59.09586
Fc1c(F)c(F)c(C=Cc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
C14H2F10
0
0
5.248
10
2
2
12
0
0
31.543586
CN1C(=O)C(=Cc2nc3ccc(-c4cnc(-c5cc6c(s5)-c5sccc5C6=C(C#N)C#N)nc4)cc3o2)C(=O)N(C)C1=O
C30H15N7O4S2
0
11
5.33806
13
7
3
26
0
0
79.509895
O=C(O)c1ccc(C=Cc2ccc(C(=O)O)cc2)cc1
C16H12O4
2
2
3.2534
4
2
4
12
2
0
39.369516
CN1C(=O)C(=Cc2sc3ccc(C#N)cc3c2-c2c(F)c(F)cc(F)c2F)C(=O)N(C)C1=O
C22H11F4N3O3S
0
5
4.43018
11
4
2
16
0
0
56.888723
CN1C(=O)C(=Cc2c(F)c(F)c(-c3csc4ccc(C#N)cc34)c(F)c2F)C(=O)N(C)C1=O
C22H11F4N3O3S
0
5
4.43018
11
4
2
16
0
0
56.888723
CN1C(=O)C(=Cc2noc(-c3sc4ccc(C#N)cc4c3C(F)(F)F)c2C(=O)O)C(=O)N(C)C1=O
C21H11F3N4O6S
1
8
3.57878
14
4
3
15
1
0
58.077723
O=C1Nc2ccccc2C1=c1ccc(=c2ccc(=C3C(=O)Nc4ccccc43)s2)s1
C24H14N2O2S2
2
4
3.39878
6
6
0
22
0
0
61.179102
N#Cc1ccc(C=Cc2ccc(C#N)cc2)cc1
C16H10N2
0
2
3.60036
2
2
2
12
0
0
37.02793
CN1C(=O)C(=Cc2ccc3nc(-c4ncnc(-c5c(F)c(F)cc6nsnc56)n4)oc3c2)C(=O)N(C)C1=O
C23H12F2N8O4S
0
11
3.0635
15
6
3
26
0
0
64.503516
CN1C(=O)C(=Cc2c(F)c(F)c(-c3ncnc(-c4nc5ccccc5o4)n3)c3nsnc23)C(=O)N(C)C1=O
C23H12F2N8O4S
0
11
3.0635
15
6
3
26
0
0
64.503516
CN1C(=O)C(=C[Si]2(c3ccc(C(=O)c4cocc4-c4nccnn4)s3)C=C3OCCOC3=C2)C(=O)N(C)C1=O
C25H19N5O7SSi
0
11
1.5025
14
6
5
16
0
0
76.063067
CN1C(=O)C(=Cc2cnc(-c3cocc3C(=O)c3ccc([SiH]4C=C5OCCOC5=C4)s3)nn2)C(=O)N(C)C1=O
C25H19N5O7SSi
0
11
1.1986
14
6
5
16
0
0
76.063067
CN1C(=O)C(=Cc2c(F)c(F)c(-c3cc4c(=O)n(C)c(=O)c5ccc6c(=O)n(C)c(=O)c3c6c54)c(F)c2F)C(=O)N(C)C1=O
C29H16F4N4O7
0
7
2.9486
15
6
2
17
0
0
73.950688
N#CC(C#N)=C1C(=CC=C2Nc3ccccc3S2)C(=O)c2ccccc21
C21H11N3OS
1
5
4.66926
5
4
1
12
0
0
51.296723
CN1C(=CC=C2C(=O)c3ccccc3C2=C(C#N)C#N)C(C)(C)c2ccccc21
C25H19N3O
0
4
4.92156
4
4
1
12
0
0
60.771067
c1ncc(-c2ncnc(-c3cc4c(s3)-c3sc(C5COc6nsnc6O5)cc3C43SCCS3)n2)nn1
C21H12N8O2S5
0
15
4.5391
15
8
3
27
0
0
69.865516
O=C(n1ccnc1)n1ccnc1
C7H6N4O
0
5
0.596
5
2
0
10
0
0
21.522758
C=C1c2ccccc2N(C)C2C(=C(C#N)C#N)c3ccccc3N(C)C12
C22H18N4
0
4
3.83756
4
4
0
12
0
0
55.122274
Cc1nc2csc(-c3ncnc([Si]4(C=C5C(=O)N(C)C(=O)N(C)C5=O)C=C5OCCOC5=C4)n3)c2nc1C
C24H21N7O5SSi
0
11
1.23854
14
6
3
16
0
0
76.232653
Cc1nc2c(C=C3C(=O)N(C)C(=O)N(C)C3=O)sc(-c3ncnc([SiH]4C=C5OCCOC5=C4)n3)c2nc1C
C24H21N7O5SSi
0
11
0.93464
14
6
3
16
0
0
76.232653
CN1C(=O)C(=CC2=C3C(=O)N(C)C(c4cc5c(s4)-c4sccc4C54SCCS4)=C3C(=O)N2C)C(=O)N(C)C1=O
C26H20N4O5S4
0
9
3.3571
13
7
2
10
0
0
79.10586
N#CC(C#N)=C1C(=CC=C2Nc3ccccc3O2)C(=O)c2ccccc21
C21H11N3O2
1
5
3.95596
5
4
1
12
0
0
49.198723
CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4ncc(-c5nccnn5)cn4)cc2[Si]3(C)C)C(=O)N(C)C1=O
C24H19N7O3S2Si
0
10
2.3554
13
6
3
22
0
0
76.195067
CN1C(=O)C(=Cc2cnc(-c3cnc(-c4cc5c(s4)-c4sccc4[Si]5(C)C)nc3)nn2)C(=O)N(C)C1=O
C24H19N7O3S2Si
0
10
2.3554
13
6
3
22
0
0
76.195067
C=Cc1ccnc(-c2ncnc(-c3cc4c(C=C5C(=O)N(C)C(=O)N(C)C5=O)c5c(F)c(F)sc5nc4s3)n2)n1
C25H14F2N8O3S2
0
11
4.175
15
6
4
26
0
0
71.455102
CN1C(=O)C(=CC=Cc2ccnc(-c3ncnc(-c4cc5cc6c(F)c(F)sc6nc5s4)n3)n2)C(=O)N(C)C1=O
C25H14F2N8O3S2
0
11
4.0882
15
6
4
26
0
0
71.455102
CN1C(=O)C(=Cc2ccc3nc(-c4ncnc(-c5ccsc5C(=O)c5ccoc5)n4)oc3c2)C(=O)N(C)C1=O
C26H16N6O6S
0
11
3.6661
13
6
5
26
0
0
70.740688
CN1C(=O)C(=Cc2cocc2C(=O)c2sccc2-c2ncnc(-c3nc4ccccc4o3)n2)C(=O)N(C)C1=O
C26H16N6O6S
0
11
3.6661
13
6
5
26
0
0
70.740688
CN1C(=CC=C2C(=O)c3ccccc3C2=C(C#N)C#N)Sc2ccccc21
C22H13N3OS
0
5
4.69356
5
4
1
12
0
0
54.390309
CN1C(=O)C(=Cc2cnc(-c3c(-c4cocc4C(=O)c4cccs4)sc4ccc(C#N)cc34)nn2)C(=O)N(C)C1=O
C28H16N6O5S2
0
11
4.61128
13
6
5
26
0
0
76.358688
CN1C(=O)C(=Cc2ccsc2C(=O)c2cocc2-c2sc3ccc(C#N)cc3c2-c2nccnn2)C(=O)N(C)C1=O
C28H16N6O5S2
0
11
4.61128
13
6
5
26
0
0
76.358688
Cn1c(=O)c2c(-c3cccs3)c3c4cccc5cccc(c3c(-c3cccs3)c2c1=O)c54
C27H15NO2S2
0
4
7.17
5
7
2
27
0
0
66.025895
CN1C(=O)C(=Cc2onc(-c3ncnc(-c4c(F)c(F)cc5nsnc45)n3)c2C(=O)O)C(=O)N(C)C1=O
C20H10F2N8O6S
1
12
1.6085
17
5
4
21
1
0
59.49393
CN1C(=O)C(=Cc2c(F)c(F)c(-c3ncnc(-c4nocc4C(=O)O)n3)c3nsnc23)C(=O)N(C)C1=O
C20H10F2N8O6S
1
12
1.6085
17
5
4
21
1
0
59.49393
CN1C(=O)C(=Cc2nc3ccc(-c4cnc(-c5scc6c5OCCS6)nc4)cc3o2)C(=O)N(C)C1=O
C24H17N5O5S2
0
10
3.9316
12
6
3
21
0
0
68.885481
CN1C(=O)C(=Cc2sc(-c3ncc(-c4ccc5ncoc5c4)cn3)c3c2SCCO3)C(=O)N(C)C1=O
C24H17N5O5S2
0
10
3.9316
12
6
3
21
0
0
68.885481
CN1C(=O)C(=Cc2ccsc2C(=O)c2cocc2-c2ccncn2)C(=O)N(C)C1=O
C20H14N4O5S
0
8
2.4629
10
4
4
16
0
0
55.845102
O=C(c1nc2ccccc2o1)c1cc2sc3cc4c(cc3c2s1)sc1cc(C(=O)c2nc3ccccc3o2)sc14
C30H12N2O4S4
0
10
9.2898
10
9
4
42
0
0
77.809516
O=C(c1ccc2ncoc2c1)c1cc2sc3cc4c(cc3c2s1)sc1cc(C(=O)c2ccc3ncoc3c2)sc14
C30H12N2O4S4
0
10
9.2898
10
9
4
42
0
0
77.809516
End of preview. Expand in Dataset Viewer.

smiles-transformers dataset

TODO: Add references to the datasets we curated

dataset features

  • name: text
    • Molecule SMILES : string
  • name: formula
    • Molecular formula : string
  • name: NumHDonors
    • Number of hidrogen bond donors : int
  • name: NumHAcceptors
    • Number of hidrogen bond acceptors : int
  • name: MolLogP
    • Wildman-Crippen LogP : float
  • name: NumHeteroatoms
    • Number of hetero atoms: int
  • name: RingCount
    • Number of rings : int
  • name: NumRotatableBonds
    • Number of rotable bonds : int
  • name: NumAromaticBonds
    • Number of aromatic bonds : int
  • name: NumAcidGroups
    • Number of acid groups : int
  • name: NumBasicGroups
    • Number of basic groups : int
  • name: Apol

citation information

Downloads last month
2,012
Edit dataset card
Size of downloaded dataset files:
35 GB
Size of the auto-converted Parquet files:
35 GB
Number of rows:
1,009,179,703

Models trained or fine-tuned on maykcaldas/smiles-transformers