Datasets:
maykcaldas
/
smiles-transformers

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text
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2.03k
formula
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NumHAcceptors
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MolLogP
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NumHeteroatoms
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RingCount
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NumRotatableBonds
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Apol
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N#Cc1ccc2sc(-c3ccsc3C(=O)c3ccoc3)c(-c3ccsc3C(=O)c3ccoc3)c2c1
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CN1C(=O)C(=Cc2cnc(-c3cocc3C(=O)c3ccc(-c4ccsc4C(=O)c4ccoc4)s3)nn2)C(=O)N(C)C1=O
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CN1C(=O)C(=Cc2cocc2C(=O)c2sccc2-c2ccc(C(=O)c3cocc3-c3nccnn3)s2)C(=O)N(C)C1=O
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N#Cc1ccc2sc(-c3cnc(-c4cc5cc(C#N)ccc5s4)nc3)cc2c1
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N#Cc1ccc2scc(-c3cnc(-c4csc5ccc(C#N)cc45)nc3)c2c1
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CN1C(=O)C(=Cc2ccc3nc(-c4sc5ccc(C#N)cc5c4C(=O)O)oc3c2)C(=O)N(C)C1=O
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C[Si]1(C)c2ccsc2-c2sc(-c3cnc(-c4cc5c(s4)-c4sccc4[Si]5(C)C)nc3)cc21
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O=C(c1ccoc1)c1ccc(-c2cnc(-c3ccc(C(=O)c4ccoc4)s3)nc2)s1
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CN1C(=O)C(=Cc2nc3ccc(-c4cnc(C#N)nc4)cc3o2)C(=O)N(C)C1=O
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O=C(c1cccs1)c1ccoc1-c1cnc(-c2occc2C(=O)c2cccs2)nc1
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CN1C=C2C(=O)N(C)C(c3cnc(C4=C5C(=O)N(C)C=C5C(=O)N4C)nc3)=C2C1=O
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CN1C(=O)C(=Cc2nccc(C=Cc3ccnc(-c4cc5c(s4)-c4sccc4[Si]5(C)C)n3)n2)C(=O)N(C)C1=O
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C=c1ccc(=c2ccc(=Cc3cnc(C=c4ccc(=c5ccc(=C)s5)s4)nc3)s2)s1
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C12H6N4O6
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C12H6N4O6
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CN1C(=O)C(=Cc2ccc(C(=O)c3ccoc3-c3nccc(-c4oncc4C(=O)O)n3)s2)C(=O)N(C)C1=O
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CN1C(=O)C(=Cc2nc3ccc(-c4ccnc(-c5ccc(C(=O)c6ccoc6)s5)n4)cc3o2)C(=O)N(C)C1=O
C27H17N5O6S
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CN1C(=O)C(=Cc2occc2C(=O)c2ccc(-c3nccc(-c4ccc5ncoc5c4)n3)s2)C(=O)N(C)C1=O
C27H17N5O6S
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c1cc2c(s1)-c1sccc1[SiH]2c1cnc([SiH]2c3ccsc3-c3sccc32)nc1
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CN1C(=O)C(=Cc2cocc2C(=O)c2sccc2-c2nccc(C3=CC(=C(C#N)C#N)C=CS3)n2)C(=O)N(C)C1=O
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51.565516
CN1C(=O)C(=Cc2sc(C#N)c(-c3ccnc(-c4sccc4C(=O)O)n3)c2C#N)C(=O)N(C)C1=O
C22H12N6O5S2
1
10
2.80896
13
4
4
16
1
0
63.131516
CN1C(=O)C(=Cc2csc(-c3nccc(-c4c(C#N)csc4C#N)n3)c2C(=O)O)C(=O)N(C)C1=O
C22H12N6O5S2
1
10
2.80896
13
4
4
16
1
0
63.131516
C(=C(c1cnc(C(=Cc2cccs2)c2cccs2)nc1)c1cccs1)c1cccs1
C24H16N2S4
0
6
7.9004
6
5
6
26
0
0
66.708688
CN1C(=O)C(=Cc2cocc2C(=O)c2sccc2-c2ccnc(-c3cocc3C(=O)c3cccs3)n2)C(=O)N(C)C1=O
C29H18N4O7S2
0
11
5.0154
13
6
7
26
0
0
78.856274
Fc1cc2nsnc2c(-c2cnc(-c3c(F)c(F)cc4nsnc34)nc2)c1F
C16H4F4N6S2
0
8
4.3764
12
5
2
26
0
0
45.455172
N#Cc1csc2sc3sc(-c4cnc(-c5sc6sc7scc(C#N)c7c6c5C#N)nc4)c(C#N)c3c12
C24H4N6S6
0
12
8.27912
12
7
2
32
0
0
68.907172
O=C(c1ccc(-c2cocc2C(=O)c2sccc2C2CSc3cscc3S2)s1)c1cocc1-c1cocc1C(=O)c1sccc1C1CSc2cscc2S1
C39H22O6S9
0
15
13.6783
15
10
10
40
0
0
114.221446
CN1C(=O)C(=CC2=C3C(=O)N(C)C(c4scc5c4OCCS5)=C3C(=O)N2C)C(=O)N(C)C1=O
C21H18N4O6S2
0
8
1.1186
12
5
2
5
0
0
63.974274
FC1=NC2C=CC=C(c3cnc(C4=CC=CC5N=C(F)C(F)=NC45)nc3)C2N=C1F
C20H12F4N6
0
6
3.3566
10
5
2
6
0
0
52.029516
CN1C(=O)C(=Cc2c(C#N)sc(C3=C4C(=O)N(C)C(c5cscc5C(=O)O)=C4C(=O)N3C)c2C#N)C(=O)N(C)C1=O
C26H16N6O7S2
1
10
1.75136
15
5
4
10
1
0
74.442688
CN1C(=O)C(=Cc2scc(C3=C4C(=O)N(C)C(c5sc(C#N)cc5C#N)=C4C(=O)N3C)c2C(=O)O)C(=O)N(C)C1=O
C26H16N6O7S2
1
10
1.75136
15
5
4
10
1
0
74.442688
N#CC(C#N)=C1C=COC(c2cnc(C3=CC(=C(C#N)C#N)C=CO3)nc2)=C1
C20H8N6O2
0
8
2.93372
8
3
2
6
0
0
48.738344
O=C(O)c1cscc1-c1cnc(-c2cscc2C(=O)O)nc1
C14H8N2O4S2
2
6
3.33
8
3
4
16
2
0
41.182344
CN1C(=O)C(=Cc2ccnc(-c3ncc(-c4cc5c(=O)[nH]c(=O)c6ccc7c(=O)[nH]c(=O)c4c7c65)cn3)n2)C(=O)N(C)C1=O
C29H16N8O7
2
11
0.9548
15
7
3
23
0
0
76.122688
O=C(O)c1ccsc1-c1cnc(-c2sccc2C(=O)O)nc1
C14H8N2O4S2
2
6
3.33
8
3
4
16
2
0
41.182344
c1cc2ccn3c4ccc(-c5cnc(-c6ccc7c(c6)sc6cccc8ccn7c86)nc5)cc4sc(c1)c23
C32H18N4S2
0
6
8.6276
6
9
2
38
0
0
78.522274
c1ccc2c(c1)sc1cc(-c3cnc(-c4cc5ccn6c7ccccc7sc(c4)c56)nc3)cc3ccn2c31
C32H18N4S2
0
6
8.6276
6
9
2
38
0
0
78.522274
CN1C(=O)C(=Cc2cnc(-c3ccnc(-c4oncc4C(=O)O)n3)nn2)C(=O)N(C)C1=O
C18H12N8O6
1
11
0.1156
14
4
4
17
1
0
53.293516
C=Cc1ccnc(C2=C3C(=O)N(C)C(c4c(C#N)sc(C=C5C(=O)N(C)C(=O)N(C)C5=O)c4C#N)=C3C(=O)N2C)n1
C27H18N8O5S
0
10
1.42466
14
5
4
11
0
0
75.232274
CN1C(=O)C(=CC=Cc2ccnc(C3=C4C(=O)N(C)C(c5c(C#N)csc5C#N)=C4C(=O)N3C)n2)C(=O)N(C)C1=O
C27H18N8O5S
0
10
1.33786
14
5
4
11
0
0
75.232274
C[Si]1(C)c2cc(-c3nc4ccccc4o3)sc2-c2sc(-c3nc4ccccc4o3)cc21
C24H16N2O2S2Si
0
6
6.229
7
7
2
30
0
0
67.892688