Datasets:
maykcaldas
/
smiles-transformers

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text
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1
2.03k
formula
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NumHDonors
int64
0
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
⌀
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(=Cc2c(F)c(F)c(-c3ncnc(-c4c(F)ccc5nsnc45)n3)c(F)c2F)C(=O)N(C)C1=O
C22H10F5N7O3S
0
9
3.3396
16
5
3
22
0
0
61.17893
CN1C(=O)C(=Cc2nc3ccc(-c4ccnc(C5=CC(=C(C#N)C#N)C=CO5)n4)cc3o2)C(=O)N(C)C1=O
C26H15N7O5
0
10
2.94716
12
5
3
16
0
0
67.471895
C[Si]1(C)C(c2nc3ccccc3o2)=C2OCCOC2=C1c1nc2ccccc2o1
C22H18N2O4Si
0
6
4.9386
7
6
2
20
0
0
61.510274
C[Si]1(C)C(c2ccc3ncoc3c2)=C2OCCOC2=C1c1ccc2ncoc2c1
C22H18N2O4Si
0
6
4.9386
7
6
2
20
0
0
61.510274
C[Si]1(C)C=C2OCCOC2=C1C1=C2OCCOC2=C(C2=C3OCCOC3=C[Si]2(C)C)[Si]1(C)C
C24H32O6Si3
0
6
4.3122
9
6
2
0
0
0
84.529376
CN1C(=O)C(=Cc2cc(F)c(-c3ccc(C(=O)c4ccoc4)s3)c3nsnc23)C(=O)N(C)C1=O
C22H13FN4O5S2
0
9
3.8167
12
5
4
20
0
0
62.155309
C[Si]1(C)C(c2cc3cc(C#N)ccc3s2)=C2OCCOC2=C1c1cc2cc(C#N)ccc2s1
C26H18N2O2S2Si
0
6
6.82896
7
6
2
20
0
0
72.746274
C[Si]1(C)C(c2csc3ccc(C#N)cc23)=C2OCCOC2=C1c1csc2ccc(C#N)cc12
C26H18N2O2S2Si
0
6
6.82896
7
6
2
20
0
0
72.746274
CN1C(=O)C(=Cc2cc(F)c(-c3sc4ccc(C#N)cc4c3-c3sc(C#N)cc3C#N)c3nsnc23)C(=O)N(C)C1=O
C28H12FN7O3S3
0
11
5.48944
14
6
3
25
0
0
76.644516
C[Si]1(C)C(c2cncnc2)=C2OCCOC2=C1c1cncnc1
C16H16N4O2Si
0
6
2.2362
7
4
2
12
0
0
50.212688
CN1C(=O)C(=CC=Cc2ccnc(-c3ccnc(-c4cc5c(s4)-c4sccc4C5=C(C#N)C#N)n3)n2)C(=O)N(C)C1=O
C29H16N8O3S2
0
11
4.54306
13
6
4
22
0
0
78.714688
C[Si]1(C)C(c2ccc(C(=O)c3ccoc3)s2)=C2OCCOC2=C1c1ccc(C(=O)c2ccoc2)s1
C26H20O6S2Si
0
8
6.4272
9
6
6
20
0
0
75.08786
Cn1c(=O)c2cc(-c3ccnc(-c4c(F)c(F)c(C(=O)O)c(F)c4F)n3)c3c(=O)n(C)c(=O)c4cc(-c5ccnc(-c6c(F)c(F)c(C(=O)O)c(F)c6F)n5)c(c1=O)c2c43
C38H14F8N6O8
2
10
6.0486
22
8
6
35
2
0
93.687102
C[Si]1(C)C(c2occc2C(=O)c2cccs2)=C2OCCOC2=C1c1occc1C(=O)c1cccs1
C26H20O6S2Si
0
8
6.4272
9
6
6
20
0
0
75.08786
CN1C=C2C(=O)N(C)C(C3=C4OCCOC4=C(C4=C5C(=O)N(C)C=C5C(=O)N4C)[Si]3(C)C)=C2C1=O
C24H24N4O6Si
0
6
0.5058
11
6
2
0
0
0
72.835032
C=c1ccc(=c2ccc(=CC3=C4OCCOC4=C(C=c4ccc(=c5ccc(=C)s5)s4)[Si]3(C)C)s2)s1
C28H24O2S4Si
0
6
4.94376
7
6
2
20
0
0
83.867032
CN1C(=O)C(=Cc2c3cc(-c4ccncn4)sc3nc3sc(F)c(F)c23)C(=O)N(C)C1=O
C20H11F2N5O3S2
0
8
3.68
12
5
2
20
0
0
57.354723
CN1C(=O)C(=Cc2nc3ccc(-c4nccc(-c5c(F)c(F)cc(F)c5F)n4)cc3o2)C(=O)N(C)C1=O
C24H13F4N5O4
0
7
3.942
13
5
3
22
0
0
61.844309
C[Si]1(C)C(c2nocc2C(=O)O)=C2OCCOC2=C1c1nocc1C(=O)O
C16H14N2O8Si
2
8
2.0286
11
4
4
10
2
0
51.491102
C[Si]1(C)C(c2oncc2C(=O)O)=C2OCCOC2=C1c1oncc1C(=O)O
C16H14N2O8Si
2
8
2.0286
11
4
4
10
2
0
51.491102
CN1C(=O)C(=Cc2occc2C(=O)c2ccc(-c3ncnc(-c4cc(F)cc5nsnc45)n3)s2)C(=O)N(C)C1=O
C25H14FN7O5S2
0
12
3.6687
15
6
5
26
0
0
71.402102
CN1C(=O)C(=Cc2c(F)cc(-c3ncnc(-c4ccc(C(=O)c5ccoc5)s4)n3)c3nsnc23)C(=O)N(C)C1=O
C25H14FN7O5S2
0
12
3.6687
15
6
5
26
0
0
71.402102
C[Si]1(C)C(c2cncnn2)=C2OCCOC2=C1c1cncnn1
C14H14N6O2Si
0
8
1.0262
9
4
2
12
0
0
47.559102
C[Si]1(C)C(c2nccnn2)=C2OCCOC2=C1c1nccnn1
C14H14N6O2Si
0
8
1.0262
9
4
2
12
0
0
47.559102
C[Si]1(C)C([SiH]2c3ccsc3-c3sccc32)=C2OCCOC2=C1[SiH]1c2ccsc2-c2sccc21
C24H20O2S4Si3
0
6
3.71
9
8
2
20
0
0
84.91986
C[Si]1(C)C(c2scc3c2SCCS3)=C2OCCOC2=C1c1scc2c1SCCS2
C20H20O2S6Si
0
8
7.1748
9
6
2
10
0
0
72.91986
C[Si]1(C)C(c2cc(F)cc3nsnc23)=C2OCCOC2=C1c1cc(F)cc2nsnc12
C20H14F2N4O2S2Si
0
8
4.9438
11
6
2
20
0
0
62.833102
C[Si]1(C)C(c2c(F)ccc3nsnc23)=C2OCCOC2=C1c1c(F)ccc2nsnc12
C20H14F2N4O2S2Si
0
8
4.9438
11
6
2
20
0
0
62.833102
C[Si]1(C)C(c2c(F)ncc3nsnc23)=C2OCCOC2=C1c1c(F)ncc2nsnc12
C18H12F2N6O2S2Si
0
10
3.7338
13
6
2
20
0
0
60.179516
C[Si]1(C)C(c2nc(F)cc3nsnc23)=C2OCCOC2=C1c1nc(F)cc2nsnc12
C18H12F2N6O2S2Si
0
10
3.7338
13
6
2
20
0
0
60.179516
C[Si]1(C)C(c2c(C#N)csc2C#N)=C2OCCOC2=C1c1c(C#N)csc1C#N
C20H12N4O2S2Si
0
8
4.26592
9
4
2
10
0
0
60.385516
C[Si]1(C)C(c2sc(C#N)cc2C#N)=C2OCCOC2=C1c1sc(C#N)cc1C#N
C20H12N4O2S2Si
0
8
4.26592
9
4
2
10
0
0
60.385516
CN1C(=O)C(=Cc2nc3ccc(-c4ncc(-c5oncc5C(=O)O)cn4)cc3o2)C(=O)N(C)C1=O
C22H14N6O7
1
10
2.0718
13
5
4
21
1
0
60.269102
CN1C(=O)C(=Cc2noc(-c3cnc(-c4ccc5ncoc5c4)nc3)c2C(=O)O)C(=O)N(C)C1=O
C22H14N6O7
1
10
2.0718
13
5
4
21
1
0
60.269102
Cc1nc2csc(C3=C4OCCOC4=C(c4scc5nc(C)c(C)nc45)[Si]3(C)C)c2nc1C
C24H24N4O2S2Si
0
8
5.89928
9
6
2
20
0
0
75.427032
C[Si]1(C)C(C2=CC(=C(C#N)C#N)C=CS2)=C2OCCOC2=C1C1=CC(=C(C#N)C#N)C=CS1
C24H16N4O2S2Si
0
8
5.31812
9
4
2
0
0
0
70.092688
C[Si]1(C)C(C=Cc2ccncn2)=C2OCCOC2=C1C=Cc1ccncn1
C20H20N4O2Si
0
6
3.3486
7
4
4
12
0
0
59.91986
C=Cc1ccnc(C2=C3OCCOC3=C(c3nccc(C=C)n3)[Si]2(C)C)n1
C20H20N4O2Si
0
6
3.5222
7
4
4
12
0
0
59.91986
C[Si]1(C)C(c2ccsc2C(=O)c2ccoc2)=C2OCCOC2=C1c1ccsc1C(=O)c1ccoc1
C26H20O6S2Si
0
8
6.4272
9
6
6
20
0
0
75.08786
C[Si]1(C)C(c2cocc2C(=O)c2cccs2)=C2OCCOC2=C1c1cocc1C(=O)c1cccs1
C26H20O6S2Si
0
8
6.4272
9
6
6
20
0
0
75.08786
CN1C(=O)C(=Cc2csc(-c3sc4ccc(C#N)cc4c3-c3c(F)c(F)cc(F)c3F)c2C(=O)O)C(=O)N(C)C1=O
C27H13F4N3O5S2
1
7
5.85688
14
5
4
21
1
0
71.526309
C[Si]1(C)C(c2scc3c2SCCO3)=C2OCCOC2=C1c1scc2c1SCCO2
C20H20O4S4Si
0
8
5.7482
9
6
2
10
0
0
68.72386
C[Si]1(C)C(c2scc3c2OCCS3)=C2OCCOC2=C1c1scc2c1OCCS2
C20H20O4S4Si
0
8
5.7482
9
6
2
10
0
0
68.72386
C[Si]1(C)C(c2c3c(cc4cscc24)N=S=N3)=C2OCCOC2=C1c1c2c(cc3cscc13)N=S=N2
C24H16N4O2S4Si
0
8
8.5384
11
8
2
20
0
0
75.892688
C[Si]1(C)C(c2ccncn2)=C2OCCOC2=C1c1ccncn1
C16H16N4O2Si
0
6
2.2362
7
4
2
12
0
0
50.212688
CN1C(=O)C(=Cc2nccc(-c3ncnc(-c4sc(C#N)cc4C#N)n3)n2)C(=O)N(C)C1=O
C20H11N9O3S
0
11
1.23426
13
4
3
17
0
0
57.740723
C[Si]1(C)C(C(=Cc2cccs2)c2cccs2)=C2OCCOC2=C1C(=Cc1cccs1)c1cccs1
C28H24O2S4Si
0
6
9.0694
7
6
6
20
0
0
83.867032
CN1C(=O)C(=Cc2sc(-c3ncnc(-c4c(C#N)csc4C#N)n3)c3c2SCCS3)C(=O)N(C)C1=O
C22H13N7O3S4
0
12
3.70356
14
5
3
16
0
0
69.094309
C[Si]1(C)C(c2c(F)c(F)cc3nsnc23)=C2OCCOC2=C1c1c(F)c(F)cc2nsnc12
C20H12F4N4O2S2Si
0
8
5.222
13
6
2
20
0
0
62.613516
O=C(c1ccoc1)c1ccc(-c2ncc([Si]3(C4COc5nsnc5O4)C=C4OCCOC4=C3)cn2)s1
C23H16N4O6S2Si
0
12
2.8222
13
7
5
21
0
0
71.540688
C[Si]1(C)C(C2=CC=CC3N=C(F)C(F)=NC23)=C2OCCOC2=C1C1=CC=CC2N=C(F)C(F)=NC12
C24H20F4N4O2Si
0
6
4.3078
11
6
2
0
0
0
69.18786
CN1C(=O)C(=Cc2c(F)c(F)c(-c3ncnc(-c4ccc(C(=O)c5ccoc5)s4)n3)c(F)c2F)C(=O)N(C)C1=O
C25H13F4N5O5S
0
9
4.0813
15
5
5
22
0
0
67.306309
C=Cc1ccnc(-c2c3c(=O)n(C)c(=O)c3c(C=C3C(=O)N(C)C(=O)N(C)C3=O)c3c4cccc5cccc(c23)c54)n1
C32H21N5O5
0
7
4.2468
10
7
3
23
0
0
79.832653
C[Si]1(C)C(C2=CC(=C(C#N)C#N)C=CO2)=C2OCCOC2=C1C1=CC(=C(C#N)C#N)C=CO1
C24H16N4O4Si
0
8
3.88492
9
4
2
0
0
0
65.896688
C[Si]1(C)C(c2cscc2C(=O)O)=C2OCCOC2=C1c1cscc1C(=O)O
C18H16O6S2Si
2
6
4.1756
9
4
4
10
2
0
58.340688
C[Si]1(C)C(c2sccc2C(=O)O)=C2OCCOC2=C1c1sccc1C(=O)O
C18H16O6S2Si
2
6
4.1756
9
4
4
10
2
0
58.340688
CN1C(=O)C(=Cc2ccc(C(=O)c3ccoc3-c3cnc(-c4scc5c4SCCO5)nc3)s2)C(=O)N(C)C1=O
C26H18N4O6S3
0
11
4.6759
13
6
5
21
0
0
75.674274
CN1C(=O)C(=Cc2sc(-c3ncc(-c4occc4C(=O)c4cccs4)cn3)c3c2OCCS3)C(=O)N(C)C1=O
C26H18N4O6S3
0
11
4.6759
13
6
5
21
0
0
75.674274
CN1C(=O)C(=Cc2nc3ccc(-c4ccnc(-c5cc6cc7c(F)c(F)sc7nc6s5)n4)cc3o2)C(=O)N(C)C1=O
C27H14F2N6O4S2
0
10
5.4882
14
7
3
30
0
0
73.577102
CN1C(=O)C(=Cc2c3cc(-c4nccc(-c5ccc6ncoc6c5)n4)sc3nc3sc(F)c(F)c23)C(=O)N(C)C1=O
C27H14F2N6O4S2
0
10
5.4882
14
7
3
30
0
0
73.577102
N#Cc1ccc2sc(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c2c1
C23H11N3O2S
0
6
6.38938
6
6
2
30
0
0
55.618723
CN1C(=O)C(=Cc2sc3sc4sc(-c5ncnc(C(=O)O)n5)c(C#N)c4c3c2C#N)C(=O)N(C)C1=O
C21H9N7O5S3
1
12
2.90486
15
5
3
19
1
0
63.371137
N#Cc1ccc2sc(-c3ccc4ncoc4c3)c(-c3ccc4ncoc4c3)c2c1
C23H11N3O2S
0
6
6.38938
6
6
2
30
0
0
55.618723
C[Si]1(C)C=C2OCCOC2=C1c1sc2ccc(C#N)cc2c1C1=C2OCCOC2=C[Si]1(C)C
C25H25NO4SSi2
0
6
5.65738
8
6
2
10
0
0
78.637825
CN1C(=O)C(=Cc2sc(-c3ncc(-c4nc5ccccc5o4)cn3)c3c2SCCS3)C(=O)N(C)C1=O
C24H17N5O4S3
0
10
4.6449
12
6
3
21
0
0
70.983481
N#Cc1ccc2sc(-c3sc4ccc(C#N)cc4c3-c3cc4cc(C#N)ccc4s3)cc2c1
C27H11N3S3
0
6
8.27974
6
6
2
30
0
0
66.854723
N#Cc1ccc2scc(-c3sc4ccc(C#N)cc4c3-c3csc4ccc(C#N)cc34)c2c1
C27H11N3S3
0
6
8.27974
6
6
2
30
0
0
66.854723
C[Si]1(C)c2ccsc2-c2sc(-c3sc4ccc(C#N)cc4c3-c3cc4c(s3)-c3sccc3[Si]4(C)C)cc21
C29H21NS5Si2
0
6
7.95898
8
8
2
30
0
0
91.402653
N#Cc1ccc2sc(-c3ccc(C(=O)c4ccoc4)s3)c(-c3ccc(C(=O)c4ccoc4)s3)c2c1
C27H13NO4S3
0
8
7.87798
8
6
6
30
0
0
69.196309
CN1C(=O)C(=Cc2nccc(-c3ccnc(-c4cocc4C(=O)c4cccs4)n3)n2)C(=O)N(C)C1=O
C24H16N6O5S
0
10
2.9199
12
5
5
22
0
0
66.418688
N#Cc1ccc2sc(-c3occc3C(=O)c3cccs3)c(-c3occc3C(=O)c3cccs3)c2c1
C27H13NO4S3
0
8
7.87798
8
6
6
30
0
0
69.196309
CN1C=C2C(=O)N(C)C(c3sc4ccc(C#N)cc4c3C3=C4C(=O)N(C)C=C4C(=O)N3C)=C2C1=O
C25H17N5O4S
0
6
1.85098
10
6
2
10
0
0
66.943481
Cc1nc2csc(-c3ncc(-c4noc(C=C5C(=O)N(C)C(=O)N(C)C5=O)c4C(=O)O)cn3)c2nc1C
C23H17N7O6S
1
11
2.55214
14
5
4
21
1
0
67.227481
Cc1nc2c(C=C3C(=O)N(C)C(=O)N(C)C3=O)sc(-c3ncc(-c4nocc4C(=O)O)cn3)c2nc1C
C23H17N7O6S
1
11
2.55214
14
5
4
21
1
0
67.227481
C=c1ccc(=c2ccc(=Cc3sc4ccc(C#N)cc4c3C=c3ccc(=c4ccc(=C)s4)s3)s2)s1
C29H17NS5
0
6
6.07114
6
6
2
30
0
0
77.975481
C=Cc1ccnc(C2=C3C(=O)N(C)C(c4ccnc(C=C5C(=O)N(C)C(=O)N(C)C5=O)n4)=C3C(=O)N2C)n1
C25H20N8O5
0
9
0.4098
13
5
4
12
0
0
70.14586
N#Cc1ccc2sc(-c3nocc3C(=O)O)c(-c3nocc3C(=O)O)c2c1
C17H7N3O6S
2
8
3.47938
10
4
4
20
2
0
45.599551
N#Cc1ccc2sc(-c3cncnn3)c(-c3cncnn3)c2c1
C15H7N7S
0
8
2.47698
8
4
2
22
0
0
41.667551
N#Cc1ccc2sc(-c3nccnn3)c(-c3nccnn3)c2c1
C15H7N7S
0
8
2.47698
8
4
2
22
0
0
41.667551
N#Cc1ccc2sc([SiH]3c4ccsc4-c4sccc43)c([SiH]3c4ccsc4-c4sccc43)c2c1
C25H13NS5Si2
0
6
3.47678
8
8
2
30
0
0
79.028309
CN1C(=O)C(=Cc2occc2C(=O)c2ccc(-c3ncc(-c4ccsc4C(=O)c4ccoc4)cn3)s2)C(=O)N(C)C1=O
C29H18N4O7S2
0
11
5.0154
13
6
7
26
0
0
78.856274
N#Cc1ccc2sc(-c3scc4c3SCCS4)c(-c3scc4c3SCCS4)c2c1
C21H13NS7
0
8
8.62558
8
6
2
20
0
0
67.028309
CN1C(=O)C(=CC2=C3OCCOC3=C(c3c(C(=O)O)sc4ccc(C#N)cc34)[Si]2(C)C)C(=O)N(C)C1=O
C25H21N3O7SSi
1
8
3.26038
12
5
3
10
1
0
75.196653
N#Cc1ccc2sc(-c3cc(F)cc4nsnc34)c(-c3cc(F)cc4nsnc34)c2c1
C21H7F2N5S3
0
8
6.39458
10
6
2
30
0
0
56.941551
N#Cc1ccc2sc(-c3c(F)ccc4nsnc34)c(-c3c(F)ccc4nsnc34)c2c1
C21H7F2N5S3
0
8
6.39458
10
6
2
30
0
0
56.941551
N#Cc1ccc2sc(-c3c(F)ncc4nsnc34)c(-c3c(F)ncc4nsnc34)c2c1
C19H5F2N7S3
0
10
5.18458
12
6
2
30
0
0
54.287965
N#Cc1ccc2sc(-c3nc(F)cc4nsnc34)c(-c3nc(F)cc4nsnc34)c2c1
C19H5F2N7S3
0
10
5.18458
12
6
2
30
0
0
54.287965
CN1C(=O)C(=Cc2ccc(C(=O)c3ccoc3-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(-c4occc4C(=O)c4cccs4)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
N#Cc1ccc2sc(-c3c(C#N)csc3C#N)c(-c3c(C#N)csc3C#N)c2c1
C21H5N5S3
0
8
5.7167
8
4
2
20
0
0
54.493965
N#Cc1ccc2sc(-c3sc(C#N)cc3C#N)c(-c3sc(C#N)cc3C#N)c2c1
C21H5N5S3
0
8
5.7167
8
4
2
20
0
0
54.493965
Cc1nc2csc(-c3sc4ccc(C#N)cc4c3-c3scc4nc(C)c(C)nc34)c2nc1C
C25H17N5S3
0
8
7.35006
8
6
2
30
0
0
69.535481
N#CC(C#N)=C1C=CSC(c2sc3ccc(C#N)cc3c2C2=CC(=C(C#N)C#N)C=CS2)=C1
C25H9N5S3
0
8
6.6633
8
4
2
10
0
0
64.201137
CN1C(=O)C(=CC=Cc2ccnc(-c3ncc(-c4cscc4C(=O)O)cn3)n2)C(=O)N(C)C1=O
C22H16N6O5S
1
9
2.3503
12
4
5
17
1
0
62.898688
C=Cc1ccnc(-c2ncc(-c3csc(C=C4C(=O)N(C)C(=O)N(C)C4=O)c3C(=O)O)cn2)n1
C22H16N6O5S
1
9
2.4371
12
4
5
17
1
0
62.898688
CN1C(=O)C(=Cc2cc(F)c(-c3ncnc(-c4ccncn4)n3)c3nsnc23)C(=O)N(C)C1=O
C20H12FN9O3S
0
11
1.5732
14
5
3
22
0
0
58.964516
CN1C(=O)C(=Cc2nccc(-c3ncnc(-c4c(F)ccc5nsnc45)n3)n2)C(=O)N(C)C1=O
C20H12FN9O3S
0
11
1.5732
14
5
3
22
0
0
58.964516
CN1C(=O)C(=Cc2noc(-c3ccnc(C(F)(F)F)n3)c2C(=O)O)C(=O)N(C)C1=O
C16H10F3N5O6
1
8
1.2824
14
3
3
11
1
0
46.81093
N#Cc1ccc2sc(C=Cc3ccncn3)c(C=Cc3ccncn3)c2c1
C21H13N5S
0
6
4.69378
6
4
4
22
0
0
54.028309
C=Cc1ccnc(-c2sc3ccc(C#N)cc3c2-c2nccc(C=C)n2)n1
C21H13N5S
0
6
4.97298
6
4
4
22
0
0
54.028309