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(=Cc2onc(-c3c(C(=O)O)sc4ccc(C#N)cc34)c2C(=O)O)C(=O)N(C)C1=O
|
C21H12N4O8S
| 2
| 9
| 2.25818
| 13
| 4
| 4
| 15
| 2
| 0
| 58.677516
|
CN1C(=O)C(=Cc2sc3ccc(C#N)cc3c2-c2c(C#N)csc2C#N)C(=O)N(C)C1=O
|
C22H11N5O3S2
| 0
| 8
| 3.67864
| 10
| 4
| 2
| 15
| 0
| 0
| 59.760723
|
CN1C(=O)C(=Cc2sc(C#N)c(-c3csc4ccc(C#N)cc34)c2C#N)C(=O)N(C)C1=O
|
C22H11N5O3S2
| 0
| 8
| 3.67864
| 10
| 4
| 2
| 15
| 0
| 0
| 59.760723
|
O=C(c1ncccn1)c1cc2sc3cc4c(cc3c2s1)sc1cc(C(=O)c2ncccn2)sc14
|
C24H10N4O2S4
| 0
| 10
| 6.5874
| 10
| 7
| 4
| 34
| 0
| 0
| 66.51193
|
CN1C(=O)C(=C[Si]2(c3c(-c4nccnn4)sc4ccc(C#N)cc34)C=C3OCCOC3=C2)C(=O)N(C)C1=O
|
C25H18N6O5SSi
| 0
| 10
| 1.70338
| 13
| 6
| 3
| 16
| 0
| 0
| 74.892274
|
CN1C(=O)C(=Cc2cnc(-c3sc4ccc(C#N)cc4c3[SiH]3C=C4OCCOC4=C3)nn2)C(=O)N(C)C1=O
|
C25H18N6O5SSi
| 0
| 10
| 1.39948
| 13
| 6
| 3
| 16
| 0
| 0
| 74.892274
|
O=C(c1cncnc1)c1cc2sc3cc4c(cc3c2s1)sc1cc(C(=O)c2cncnc2)sc14
|
C24H10N4O2S4
| 0
| 10
| 6.5874
| 10
| 7
| 4
| 34
| 0
| 0
| 66.51193
|
CN1C(=O)C(=Cc2cnc(-c3ccnc(-c4c(F)ccc5nsnc45)n3)nn2)C(=O)N(C)C1=O
|
C20H12FN9O3S
| 0
| 11
| 1.5732
| 14
| 5
| 3
| 22
| 0
| 0
| 58.964516
|
CN1C(=O)C(=Cc2cc(F)c(-c3nccc(-c4nccnn4)n3)c3nsnc23)C(=O)N(C)C1=O
|
C20H12FN9O3S
| 0
| 11
| 1.5732
| 14
| 5
| 3
| 22
| 0
| 0
| 58.964516
|
O=C(O)c1conc1C(=O)c1cc2sc3cc4c(cc3c2s1)sc1cc(C(=O)c2nocc2C(=O)O)sc14
|
C24H8N2O8S4
| 2
| 12
| 6.3798
| 14
| 7
| 6
| 32
| 2
| 0
| 67.790344
|
CN1C(=O)C(=Cc2csc(-c3ncnc(C4=C5OCCOC5=C[Si]4(C)C)n3)c2C(=O)O)C(=O)N(C)C1=O
|
C23H21N5O7SSi
| 1
| 10
| 2.1743
| 14
| 5
| 4
| 11
| 1
| 0
| 73.876653
|
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3ccc(C(=O)c4cocc4C(F)(F)F)s3)S2)C(=O)N(C)C1=O
|
C25H13F3N4O5S2
| 0
| 9
| 4.88306
| 14
| 4
| 4
| 10
| 0
| 0
| 68.549309
|
O=C(O)c1cnoc1C(=O)c1cc2sc3cc4c(cc3c2s1)sc1cc(C(=O)c2oncc2C(=O)O)sc14
|
C24H8N2O8S4
| 2
| 12
| 6.3798
| 14
| 7
| 6
| 32
| 2
| 0
| 67.790344
|
CN1C(=O)C(=Cc2cocc2C(=O)c2sccc2-c2ncc(-c3cc(F)cc4nsnc34)cn2)C(=O)N(C)C1=O
|
C26H15FN6O5S2
| 0
| 11
| 4.2737
| 14
| 6
| 5
| 26
| 0
| 0
| 72.728895
|
O=C(c1cncnn1)c1cc2sc3cc4c(cc3c2s1)sc1cc(C(=O)c2cncnn2)sc14
|
C22H8N6O2S4
| 0
| 12
| 5.3774
| 12
| 7
| 4
| 34
| 0
| 0
| 63.858344
|
CN1C(=O)C(=Cc2c(F)c(F)c(-c3nccc(C#N)n3)c3nsnc23)C(=O)N(C)C1=O
|
C18H9F2N7O3S
| 0
| 9
| 1.73198
| 13
| 4
| 2
| 16
| 0
| 0
| 51.801137
|
O=C(c1nccnn1)c1cc2sc3cc4c(cc3c2s1)sc1cc(C(=O)c2nccnn2)sc14
|
C22H8N6O2S4
| 0
| 12
| 5.3774
| 12
| 7
| 4
| 34
| 0
| 0
| 63.858344
|
CN1C(=O)C(=Cc2nc3ccc(-c4nccc(-c5cscc5C(=O)O)n4)cc3o2)C(=O)N(C)C1=O
|
C23H15N5O6S
| 1
| 9
| 3.1453
| 12
| 5
| 4
| 21
| 1
| 0
| 63.693895
|
CN1C(=O)C(=Cc2scc(-c3ccnc(-c4ccc5ncoc5c4)n3)c2C(=O)O)C(=O)N(C)C1=O
|
C23H15N5O6S
| 1
| 9
| 3.1453
| 12
| 5
| 4
| 21
| 1
| 0
| 63.693895
|
O=C(c1ncncn1)c1cc2sc3cc4c(cc3c2s1)sc1cc(C(=O)c2ncncn2)sc14
|
C22H8N6O2S4
| 0
| 12
| 5.3774
| 12
| 7
| 4
| 34
| 0
| 0
| 63.858344
|
CN1C(=O)C(=Cc2sc(-c3ncnc(-c4ncccn4)n3)c3c2SCCO3)C(=O)N(C)C1=O
|
C20H15N7O4S2
| 0
| 11
| 1.9754
| 13
| 5
| 3
| 17
| 0
| 0
| 61.909895
|
CN1C(=O)C(=Cc2ccnc(-c3ncnc(-c4scc5c4OCCS5)n3)n2)C(=O)N(C)C1=O
|
C20H15N7O4S2
| 0
| 11
| 1.9754
| 13
| 5
| 3
| 17
| 0
| 0
| 61.909895
|
CN1C(=O)C(=CC2=CC=C(c3ncc(C(F)(F)F)cn3)C3N=C(F)C(F)=NC23)C(=O)N(C)C1=O
|
C20H13F5N6O3
| 0
| 7
| 2.2824
| 14
| 4
| 2
| 6
| 0
| 0
| 55.659309
|
O=C(C=Cc1ccncn1)c1cc2sc3cc4c(cc3c2s1)sc1cc(C(=O)C=Cc2ccncn2)sc14
|
C28H14N4O2S4
| 0
| 10
| 7.9176
| 10
| 7
| 6
| 34
| 0
| 0
| 76.219102
|
CN1C(=O)C(=Cc2csc(-c3c(C4=CC(=C(C#N)C#N)C=CO4)sc4ccc(C#N)cc34)c2C(=O)O)C(=O)N(C)C1=O
|
C29H15N5O6S2
| 1
| 10
| 4.86204
| 13
| 5
| 4
| 15
| 1
| 0
| 77.153895
|
C=Cc1ccnc(C(=O)c2cc3sc4cc5c(cc4c3s2)sc2cc(C(=O)c3nccc(C=C)n3)sc25)n1
|
C28H14N4O2S4
| 0
| 10
| 7.8734
| 10
| 7
| 6
| 34
| 0
| 0
| 76.219102
|
CN1C(=O)C(=Cc2c(C#N)sc(-c3cnc(C4=CC(=C(C#N)C#N)C=CO4)nc3)c2C#N)C(=O)N(C)C1=O
|
C25H12N8O4S
| 0
| 11
| 2.61082
| 13
| 4
| 3
| 11
| 0
| 0
| 66.909516
|
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3ncc(-c4sc(C#N)cc4C#N)cn3)O2)C(=O)N(C)C1=O
|
C25H12N8O4S
| 0
| 11
| 2.52402
| 13
| 4
| 3
| 11
| 0
| 0
| 66.909516
|
CN1C(=O)C(=Cc2sc3c(sc4c(F)c(-c5ncnc(C(=O)O)n5)sc43)c2F)C(=O)N(C)C1=O
|
C19H9F2N5O5S3
| 1
| 10
| 3.4397
| 15
| 5
| 3
| 19
| 1
| 0
| 58.765137
|
O=C(c1ccncn1)c1cc2sc3cc4c(cc3c2s1)sc1cc(C(=O)c2ccncn2)sc14
|
C24H10N4O2S4
| 0
| 10
| 6.5874
| 10
| 7
| 4
| 34
| 0
| 0
| 66.51193
|
CN1C(=O)C(=CC=Cc2ccnc(-c3c(-c4scc5c4SCCS5)sc4ccc(C#N)cc34)n2)C(=O)N(C)C1=O
|
C28H19N5O3S4
| 0
| 10
| 6.14628
| 12
| 6
| 4
| 21
| 0
| 0
| 81.455067
|
CN1C(=O)C(=Cc2nc3ccc(-c4ccnc(-c5nccnn5)n4)cc3o2)C(=O)N(C)C1=O
|
C21H14N8O4
| 0
| 10
| 1.5706
| 12
| 5
| 3
| 22
| 0
| 0
| 58.303102
|
CN1C(=O)C(=Cc2cnc(-c3nccc(-c4ccc5ncoc5c4)n3)nn2)C(=O)N(C)C1=O
|
C21H14N8O4
| 0
| 10
| 1.5706
| 12
| 5
| 3
| 22
| 0
| 0
| 58.303102
|
CN1C(=O)C(=Cc2ccc3c(c2)N(C)C(=O)C3=C2C(=O)N(C)c3cc(-c4cnc(C(F)(F)F)nc4)ccc32)C(=O)N(C)C1=O
|
C30H21F3N6O5
| 0
| 7
| 3.4598
| 14
| 6
| 2
| 18
| 0
| 0
| 79.083653
|
N#Cc1sc(-c2cnc(-c3ccc4ncoc4c3)nc2)c(C#N)c1C1COc2nsnc2O1
|
C21H9N7O3S2
| 0
| 12
| 4.12066
| 12
| 6
| 3
| 26
| 0
| 0
| 58.867137
|
CN1C(=O)C(=Cc2sc(-c3sc4ccc(C#N)cc4c3-c3ncccn3)c3c2OCCS3)C(=O)N(C)C1=O
|
C26H17N5O4S3
| 0
| 10
| 4.87678
| 12
| 6
| 3
| 21
| 0
| 0
| 74.503481
|
CN1C(=O)C(=Cc2ccnc(-c3c(-c4scc5c4SCCO5)sc4ccc(C#N)cc34)n2)C(=O)N(C)C1=O
|
C26H17N5O4S3
| 0
| 10
| 4.87678
| 12
| 6
| 3
| 21
| 0
| 0
| 74.503481
|
O=C(O)c1ccsc1C(=O)c1cc2sc3cc4c(cc3c2s1)sc1cc(C(=O)c2sccc2C(=O)O)sc14
|
C26H10O6S6
| 2
| 10
| 8.5268
| 12
| 7
| 6
| 32
| 2
| 0
| 74.63993
|
CN1C(=O)C(=Cc2nccc(-c3ccc(C(=O)c4cocc4C(=O)O)s3)n2)C(=O)N(C)C1=O
|
C21H14N4O7S
| 1
| 9
| 2.1611
| 12
| 4
| 5
| 16
| 1
| 0
| 59.209102
|
CN1C(=O)C(=Cc2ncc(-c3sc4ccc(C#N)cc4c3-c3scc4c3SCCO4)nn2)C(=O)N(C)C1=O
|
C25H16N6O4S3
| 0
| 11
| 4.27178
| 13
| 6
| 3
| 21
| 0
| 0
| 73.176688
|
CN1C(=O)C(=Cc2sc(-c3c(-c4cncnn4)sc4ccc(C#N)cc34)c3c2OCCS3)C(=O)N(C)C1=O
|
C25H16N6O4S3
| 0
| 11
| 4.27178
| 13
| 6
| 3
| 21
| 0
| 0
| 73.176688
|
Cn1c(=O)c2c(-c3nc4ccccc4o3)c3c4cccc5cccc(c3c(-c3nc6ccccc6o3)c2c1=O)c54
|
C33H17N3O4
| 0
| 6
| 7.3294
| 7
| 9
| 2
| 37
| 0
| 0
| 75.923481
|
CN1C(=O)C(=Cc2sc(-c3ccnc(C=Cc4ccncn4)n3)c3c2OCCS3)C(=O)N(C)C1=O
|
C23H18N6O4S2
| 0
| 10
| 3.0838
| 12
| 5
| 4
| 17
| 0
| 0
| 68.090274
|
CN1C(=O)C(=Cc2ccc3nc(-c4cocc4C(=O)c4ccc(-c5nocc5C(=O)O)s4)oc3c2)C(=O)N(C)C1=O
|
C27H16N4O9S
| 1
| 11
| 4.1673
| 14
| 6
| 6
| 25
| 1
| 0
| 72.706688
|
Cn1c(=O)c2c(-c3ccc4ncoc4c3)c3c4cccc5cccc(c3c(-c3ccc6ncoc6c3)c2c1=O)c54
|
C33H17N3O4
| 0
| 6
| 7.3294
| 7
| 9
| 2
| 37
| 0
| 0
| 75.923481
|
Cn1c(=O)c2c(-c3cc4cc(C#N)ccc4s3)c3c4cccc5cccc(c3c(-c3cc6cc(C#N)ccc6s3)c2c1=O)c54
|
C37H17N3O2S2
| 0
| 6
| 9.21976
| 7
| 9
| 2
| 37
| 0
| 0
| 87.159481
|
CN1C(=O)C(=Cc2cnc(-c3c(-c4ccsc4C(=O)c4ccoc4)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(=Cc2cocc2C(=O)c2sccc2-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(-c3csc4ccc(C#N)cc34)c3c4cccc5cccc(c3c(-c3csc6ccc(C#N)cc36)c2c1=O)c54
|
C37H17N3O2S2
| 0
| 6
| 9.21976
| 7
| 9
| 2
| 37
| 0
| 0
| 87.159481
|
Cn1c(=O)c2c(-c3ncccn3)c3c4cccc5cccc(c3c(-c3ncccn3)c2c1=O)c54
|
C27H15N5O2
| 0
| 6
| 4.627
| 7
| 7
| 2
| 29
| 0
| 0
| 64.625895
|
CN1C(=O)C(=Cc2sc(C#N)c(-c3sc4ccc(C#N)cc4c3C(=O)O)c2C#N)C(=O)N(C)C1=O
|
C23H11N5O5S2
| 1
| 9
| 3.37684
| 12
| 4
| 3
| 15
| 1
| 0
| 63.124723
|
CN1C(=O)C(=Cc2c(F)c(F)c(-c3ncc(-c4c(F)c(F)cc5nsnc45)cn3)c(F)c2F)C(=O)N(C)C1=O
|
C23H10F6N6O3S
| 0
| 8
| 4.0837
| 16
| 5
| 3
| 22
| 0
| 0
| 62.39593
|
CN1C(=O)C(=Cc2c(F)c(F)c(-c3cnc(-c4c(F)c(F)cc(F)c4F)nc3)c3nsnc23)C(=O)N(C)C1=O
|
C23H10F6N6O3S
| 0
| 8
| 4.0837
| 16
| 5
| 3
| 22
| 0
| 0
| 62.39593
|
Cn1c(=O)c2c(-c3nocc3C(=O)O)c3c4cccc5cccc(c3c(-c3nocc3C(=O)O)c2c1=O)c54
|
C27H13N3O8
| 2
| 8
| 4.4194
| 11
| 7
| 4
| 27
| 2
| 0
| 65.904309
|
Cn1c(=O)c2c(-c3oncc3C(=O)O)c3c4cccc5cccc(c3c(-c3oncc3C(=O)O)c2c1=O)c54
|
C27H13N3O8
| 2
| 8
| 4.4194
| 11
| 7
| 4
| 27
| 2
| 0
| 65.904309
|
CN1C(=O)C(=Cc2c3c(c(-c4cnc(C(=O)O)nc4)c4cscc24)N=S=N3)C(=O)N(C)C1=O
|
C20H12N6O5S2
| 1
| 9
| 3.2167
| 13
| 5
| 3
| 16
| 1
| 0
| 59.611516
|
Cn1c(=O)c2c(-c3nccnn3)c3c4cccc5cccc(c3c(-c3nccnn3)c2c1=O)c54
|
C25H13N7O2
| 0
| 8
| 3.417
| 9
| 7
| 2
| 29
| 0
| 0
| 61.972309
|
Cn1c(=O)c2c(-c3cc(F)cc4nsnc34)c3c4cccc5cccc(c3c(-c3cc(F)cc6nsnc36)c2c1=O)c54
|
C31H13F2N5O2S2
| 0
| 8
| 7.3346
| 11
| 9
| 2
| 37
| 0
| 0
| 77.246309
|
Cn1c(=O)c2c(-c3c(F)ccc4nsnc34)c3c4cccc5cccc(c3c(-c3c(F)ccc6nsnc36)c2c1=O)c54
|
C31H13F2N5O2S2
| 0
| 8
| 7.3346
| 11
| 9
| 2
| 37
| 0
| 0
| 77.246309
|
Cn1c(=O)c2c(-c3c(F)ncc4nsnc34)c3c4cccc5cccc(c3c(-c3c(F)ncc6nsnc36)c2c1=O)c54
|
C29H11F2N7O2S2
| 0
| 10
| 6.1246
| 13
| 9
| 2
| 37
| 0
| 0
| 74.592723
|
CN1C(=O)C(=Cc2noc(-c3ncc(-c4cscc4C(=O)O)cn3)c2C(=O)O)C(=O)N(C)C1=O
|
C20H13N5O8S
| 2
| 10
| 1.6903
| 14
| 4
| 5
| 16
| 2
| 0
| 58.684309
|
Cn1c(=O)c2c(-c3nc(F)cc4nsnc34)c3c4cccc5cccc(c3c(-c3nc(F)cc6nsnc36)c2c1=O)c54
|
C29H11F2N7O2S2
| 0
| 10
| 6.1246
| 13
| 9
| 2
| 37
| 0
| 0
| 74.592723
|
Cn1c(=O)c2c(-c3c(F)c(F)cc(F)c3F)c3c4cccc5cccc(c3c(-c3c(F)c(F)cc(F)c3F)c2c1=O)c54
|
C31H11F8NO2
| 0
| 2
| 8.1598
| 11
| 7
| 2
| 29
| 0
| 0
| 69.054723
|
CN1C(=O)C(=Cc2scc(-c3nccc(-c4cc5ccn6c7ccccc7sc(c4)c56)n3)c2C(=O)O)C(=O)N(C)C1=O
|
C30H19N5O5S2
| 1
| 9
| 5.4126
| 12
| 7
| 4
| 27
| 1
| 0
| 80.779067
|
Cn1c(=O)c2c(-c3c(C#N)csc3C#N)c3c4cccc5cccc(c3c(-c3c(C#N)csc3C#N)c2c1=O)c54
|
C31H11N5O2S2
| 0
| 8
| 6.65672
| 9
| 7
| 2
| 27
| 0
| 0
| 74.798723
|
Cn1c(=O)c2c(-c3sc(C#N)cc3C#N)c3c4cccc5cccc(c3c(-c3sc(C#N)cc3C#N)c2c1=O)c54
|
C31H11N5O2S2
| 0
| 8
| 6.65672
| 9
| 7
| 2
| 27
| 0
| 0
| 74.798723
|
CN1C(=O)C(=Cc2c(F)cc(-c3ncc(-c4cscc4C(=O)O)cn3)c3nsnc23)C(=O)N(C)C1=O
|
C22H13FN6O5S2
| 1
| 10
| 3.1479
| 14
| 5
| 4
| 21
| 1
| 0
| 64.355309
|
CN1C(=O)C(=Cc2scc(-c3cnc(-c4cc(F)cc5nsnc45)nc3)c2C(=O)O)C(=O)N(C)C1=O
|
C22H13FN6O5S2
| 1
| 10
| 3.1479
| 14
| 5
| 4
| 21
| 1
| 0
| 64.355309
|
Cn1c(=O)c2c(C3=CC(=C(C#N)C#N)C=CS3)c3c4cccc5cccc(c3c(C3=CC(=C(C#N)C#N)C=CS3)c2c1=O)c54
|
C35H15N5O2S2
| 0
| 8
| 7.60332
| 9
| 7
| 2
| 17
| 0
| 0
| 84.505895
|
CN1C(=O)C(=Cc2c(F)c(F)c(-c3ncnc(-c4c(F)c(F)cc5nsnc45)n3)c(F)c2F)C(=O)N(C)C1=O
|
C22H9F6N7O3S
| 0
| 9
| 3.4787
| 17
| 5
| 3
| 22
| 0
| 0
| 61.069137
|
CN1C(=O)C(=Cc2c(F)c(F)c(-c3ncnc(-c4c(F)c(F)cc(F)c4F)n3)c3nsnc23)C(=O)N(C)C1=O
|
C22H9F6N7O3S
| 0
| 9
| 3.4787
| 17
| 5
| 3
| 22
| 0
| 0
| 61.069137
|
Cn1c(=O)c2c(C=Cc3ccncn3)c3c4cccc5cccc(c3c(C=Cc3ccncn3)c2c1=O)c54
|
C31H19N5O2
| 0
| 6
| 5.6338
| 7
| 7
| 4
| 29
| 0
| 0
| 74.333067
|
CN1C(=O)C(=Cc2cc(F)c(-c3ccnc(-c4oncc4C(=O)O)n3)c3nsnc23)C(=O)N(C)C1=O
|
C21H12FN7O6S
| 1
| 11
| 2.0744
| 15
| 5
| 4
| 21
| 1
| 0
| 60.930516
|
CN1C(=O)C(=Cc2onc(-c3ncnc(-c4sc5c(sc6c(F)csc65)c4F)n3)c2C(=O)O)C(=O)N(C)C1=O
|
C22H10F2N6O6S3
| 1
| 12
| 4.0947
| 17
| 6
| 4
| 24
| 1
| 0
| 66.61393
|
C=Cc1ccnc(-c2c3c(=O)n(C)c(=O)c3c(-c3nccc(C=C)n3)c3c4cccc5cccc(c23)c54)n1
|
C31H19N5O2
| 0
| 6
| 5.913
| 7
| 7
| 4
| 29
| 0
| 0
| 74.333067
|
CN1C(=O)C(=Cc2sc(-c3nccc(C(=O)O)n3)c3c2OCCS3)C(=O)N(C)C1=O
|
C18H14N4O6S2
| 1
| 9
| 1.8216
| 12
| 4
| 3
| 11
| 1
| 0
| 56.027102
|
CN1C(=O)C(=Cc2ccc3nc(-c4ncc(C=Cc5ccncn5)cn4)oc3c2)C(=O)N(C)C1=O
|
C24H17N7O4
| 0
| 9
| 2.679
| 11
| 5
| 4
| 22
| 0
| 0
| 64.483481
|
CN1C(=O)C(=Cc2nccc(C=Cc3cnc(-c4nc5ccccc5o4)nc3)n2)C(=O)N(C)C1=O
|
C24H17N7O4
| 0
| 9
| 2.679
| 11
| 5
| 4
| 22
| 0
| 0
| 64.483481
|
Cn1c(=O)c2c(-c3scc4c3SCCO4)c3c4cccc5cccc(c3c(-c3scc6c3SCCO6)c2c1=O)c54
|
C31H19NO4S4
| 0
| 8
| 8.139
| 9
| 9
| 2
| 27
| 0
| 0
| 83.137067
|
CN1C(=O)C(=Cc2nccc(-c3sc4ccc(C#N)cc4c3-c3sccc3C(=O)O)n2)C(=O)N(C)C1=O
|
C25H15N5O5S2
| 1
| 9
| 4.09048
| 12
| 5
| 4
| 21
| 1
| 0
| 69.311895
|
CN1C(=O)C(=Cc2csc(-c3c(-c4ccncn4)sc4ccc(C#N)cc34)c2C(=O)O)C(=O)N(C)C1=O
|
C25H15N5O5S2
| 1
| 9
| 4.09048
| 12
| 5
| 4
| 21
| 1
| 0
| 69.311895
|
Cn1c(=O)c2c(-c3scc4c3OCCS4)c3c4cccc5cccc(c3c(-c3scc6c3OCCS6)c2c1=O)c54
|
C31H19NO4S4
| 0
| 8
| 8.139
| 9
| 9
| 2
| 27
| 0
| 0
| 83.137067
|
CN1C(=O)C(=Cc2c(F)c(F)c(-c3ncnc(-c4nccnn4)n3)c(F)c2F)C(=O)N(C)C1=O
|
C19H10F4N8O3
| 0
| 9
| 1.3808
| 15
| 4
| 3
| 18
| 0
| 0
| 53.54193
|
CN1C(=O)C(=Cc2c(C#N)sc(-c3sc4ccc(C#N)cc4c3-c3cscc3C(=O)O)c2C#N)C(=O)N(C)C1=O
|
C27H13N5O5S3
| 1
| 10
| 5.10534
| 13
| 5
| 4
| 20
| 1
| 0
| 74.398309
|
CN1C(=O)C(=Cc2scc(-c3c(-c4sc(C#N)cc4C#N)sc4ccc(C#N)cc34)c2C(=O)O)C(=O)N(C)C1=O
|
C27H13N5O5S3
| 1
| 10
| 5.10534
| 13
| 5
| 4
| 20
| 1
| 0
| 74.398309
|
CN1C(=O)C(=CC=Cc2ccnc(-c3c(-c4scc5c4SCCO5)sc4ccc(C#N)cc34)n2)C(=O)N(C)C1=O
|
C28H19N5O4S3
| 0
| 10
| 5.43298
| 12
| 6
| 4
| 21
| 0
| 0
| 79.357067
|
Cn1c(=O)c2c(-c3ccncn3)c3c4cccc5cccc(c3c(-c3ccncn3)c2c1=O)c54
|
C27H15N5O2
| 0
| 6
| 4.627
| 7
| 7
| 2
| 29
| 0
| 0
| 64.625895
|
O=C(c1ccc(-c2c(F)c(F)cc(F)c2F)s1)c1cocc1C1COc2nsnc2O1
|
C19H8F4N2O4S2
| 0
| 8
| 5.1595
| 12
| 5
| 4
| 21
| 0
| 0
| 52.210344
|
CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4cnc(-c5sc(C#N)cc5C#N)nc4)cc2[Si]3(C)C)C(=O)N(C)C1=O
|
C27H18N6O3S3Si
| 0
| 10
| 3.97526
| 13
| 6
| 3
| 21
| 0
| 0
| 82.608274
|
CN1C(=O)C(=Cc2c(C#N)sc(-c3ncc(-c4cc5c(s4)-c4sccc4[Si]5(C)C)cn3)c2C#N)C(=O)N(C)C1=O
|
C27H18N6O3S3Si
| 0
| 10
| 3.97526
| 13
| 6
| 3
| 21
| 0
| 0
| 82.608274
|
CN1C(=O)C(=Cc2sc(C#N)c(-c3cnc(-c4cocc4C(=O)c4cccs4)nc3)c2C#N)C(=O)N(C)C1=O
|
C26H14N6O5S2
| 0
| 11
| 3.93476
| 13
| 5
| 5
| 21
| 0
| 0
| 71.505102
|
Cn1c(=O)c2c(C3=CC(=C(C#N)C#N)C=CO3)c3c4cccc5cccc(c3c(C3=CC(=C(C#N)C#N)C=CO3)c2c1=O)c54
|
C35H15N5O4
| 0
| 8
| 6.17012
| 9
| 7
| 2
| 17
| 0
| 0
| 80.309895
|
Cn1c(=O)c2c(-c3cscc3C(=O)O)c3c4cccc5cccc(c3c(-c3cscc3C(=O)O)c2c1=O)c54
|
C29H15NO6S2
| 2
| 6
| 6.5664
| 9
| 7
| 4
| 27
| 2
| 0
| 72.753895
|
Cn1c(=O)c2c(-c3sccc3C(=O)O)c3c4cccc5cccc(c3c(-c3sccc3C(=O)O)c2c1=O)c54
|
C29H15NO6S2
| 2
| 6
| 6.5664
| 9
| 7
| 4
| 27
| 2
| 0
| 72.753895
|
CN1C(=O)C(=Cc2cocc2C(=O)c2sccc2-c2ccnc(C#N)n2)C(=O)N(C)C1=O
|
C21H13N5O5S
| 0
| 9
| 2.33458
| 11
| 4
| 4
| 16
| 0
| 0
| 58.038309
|
c1ccc2oc(-c3ccc4nc(-c5nc6ccccc6o5)oc4c3)nc2c1
|
C21H11N3O3
| 0
| 6
| 5.4442
| 6
| 6
| 2
| 30
| 0
| 0
| 50.000723
|
CN1C(=O)C(=Cc2c(F)cc(-c3nccc(C4=C5OCCOC5=C[Si]4(C)C)n3)c3nsnc23)C(=O)N(C)C1=O
|
C25H21FN6O5SSi
| 0
| 10
| 3.1634
| 14
| 6
| 3
| 16
| 0
| 0
| 77.449653
|
c1nc2ccc(-c3ccc4nc(-c5ccc6ncoc6c5)oc4c3)cc2o1
|
C21H11N3O3
| 0
| 6
| 5.4442
| 6
| 6
| 2
| 30
| 0
| 0
| 50.000723
|
C[Si]1(C)C=C2OCCOC2=C1c1ccc2nc(C3=C4OCCOC4=C[Si]3(C)C)oc2c1
|
C23H25NO5Si2
| 0
| 6
| 4.7122
| 8
| 6
| 2
| 10
| 0
| 0
| 73.019825
|
CN1C(=O)C(=Cc2nccc(-c3nccc(-c4ccc5c(c4)sc4cccc6ccn5c64)n3)n2)C(=O)N(C)C1=O
|
C29H19N7O3S
| 0
| 9
| 4.4429
| 11
| 7
| 3
| 28
| 0
| 0
| 76.715067
|
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