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 |