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smiles-transformers

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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
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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

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Size of the auto-converted Parquet files:
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Number of rows:
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Models trained or fine-tuned on maykcaldas/smiles-transformers