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(-c3ccc(C(=O)c4cocc4-c4ncccn4)s3)c2C(=O)O)C(=O)N(C)C1=O | C24H15N5O8S | 1 | 11 | 2.8161 | 14 | 5 | 6 | 21 | 1 | 0 | 67.057895 |
CN1C(=O)C(=Cc2ccnc(-c3cocc3C(=O)c3ccc(-c4nocc4C(=O)O)s3)n2)C(=O)N(C)C1=O | C24H15N5O8S | 1 | 11 | 2.8161 | 14 | 5 | 6 | 21 | 1 | 0 | 67.057895 |
O=C(c1ccc(-c2ncncn2)s1)c1ccoc1-c1ncncn1 | C15H8N6O2S | 0 | 9 | 2.2761 | 9 | 4 | 4 | 22 | 0 | 0 | 42.838344 |
Cc1nc2csc(-c3ncnc(-c4nccc(C=C5C(=O)N(C)C(=O)N(C)C5=O)n4)n3)c2nc1C | C22H17N9O3S | 0 | 11 | 2.05094 | 13 | 5 | 3 | 22 | 0 | 0 | 65.261481 |
O=C(c1ccc(-c2c(F)c(F)cc(F)c2F)s1)c1ccoc1-c1c(F)c(F)cc(F)c1F | C21H6F8O2S | 0 | 3 | 7.0189 | 11 | 4 | 4 | 22 | 0 | 0 | 49.920758 |
N#Cc1csc(C#N)c1-c1ccc(C(=O)c2ccoc2-c2c(C#N)csc2C#N)s1 | C21H6N4O2S3 | 0 | 9 | 5.51582 | 9 | 4 | 4 | 20 | 0 | 0 | 55.664758 |
CN1C(=O)C(=Cc2scc(-c3ccc(C(=O)c4ccoc4)s3)c2C(=O)O)C(=O)N(C)C1=O | C21H14N2O7S2 | 1 | 8 | 3.4326 | 11 | 4 | 5 | 15 | 1 | 0 | 59.909102 |
N#Cc1cc(C#N)c(-c2ccc(C(=O)c3ccoc3-c3sc(C#N)cc3C#N)s2)s1 | C21H6N4O2S3 | 0 | 9 | 5.51582 | 9 | 4 | 4 | 20 | 0 | 0 | 55.664758 |
Cc1nc2csc(-c3ccc(C(=O)c4ccoc4-c4scc5nc(C)c(C)nc45)s3)c2nc1C | C25H18N4O2S3 | 0 | 9 | 7.14918 | 9 | 6 | 4 | 30 | 0 | 0 | 70.706274 |
CN1C(=O)C(=Cc2nc3ccc(-c4ccc(C(=O)c5cocc5-c5sc(C#N)cc5C#N)s4)cc3o2)C(=O)N(C)C1=O | C29H15N5O6S2 | 0 | 11 | 5.28596 | 13 | 6 | 5 | 25 | 0 | 0 | 77.153895 |
CN1C(=O)C(=Cc2c(C#N)sc(-c3cocc3C(=O)c3ccc(-c4ccc5ncoc5c4)s3)c2C#N)C(=O)N(C)C1=O | C29H15N5O6S2 | 0 | 11 | 5.28596 | 13 | 6 | 5 | 25 | 0 | 0 | 77.153895 |
CN1C(=O)C(=Cc2onc(-c3ncnc(C(=O)O)n3)c2C(=O)O)C(=O)N(C)C1=O | C15H10N6O8 | 2 | 10 | -0.6432 | 14 | 3 | 4 | 11 | 2 | 0 | 46.08393 |
CN1C(=O)C(=Cc2occc2C(=O)c2ccc(-c3nccc(-c4scc5c4SCCS5)n3)s2)C(=O)N(C)C1=O | C26H18N4O5S4 | 0 | 11 | 5.3892 | 13 | 6 | 5 | 21 | 0 | 0 | 77.772274 |
CN1C(=O)C(=Cc2sc(-c3ccnc(-c4ccc(C(=O)c5ccoc5)s4)n3)c3c2SCCS3)C(=O)N(C)C1=O | C26H18N4O5S4 | 0 | 11 | 5.3892 | 13 | 6 | 5 | 21 | 0 | 0 | 77.772274 |
N#CC(C#N)=C1C=CSC(c2ccc(C(=O)c3ccoc3C3=CC(=C(C#N)C#N)C=CS3)s2)=C1 | C25H10N4O2S3 | 0 | 9 | 6.46242 | 9 | 4 | 4 | 10 | 0 | 0 | 65.37193 |
Cc1nc2c(C=C3C(=O)N(C)C(=O)N(C)C3=O)sc(C3=C4C(=O)N(C)C(C#N)=C4C(=O)N3C)c2nc1C | C24H19N7O5S | 0 | 9 | 1.17472 | 13 | 5 | 2 | 10 | 0 | 0 | 69.519067 |
CN1C(=O)C(=Cc2nccc(-c3ncc(C4=CC=CC5N=C(F)C(F)=NC45)cn3)n2)C(=O)N(C)C1=O | C23H16F2N8O3 | 0 | 9 | 1.8074 | 13 | 5 | 3 | 12 | 0 | 0 | 63.468688 |
CN1C(=O)C(=CC2=CC=C(c3cnc(-c4ccncn4)nc3)C3N=C(F)C(F)=NC23)C(=O)N(C)C1=O | C23H16F2N8O3 | 0 | 9 | 1.7206 | 13 | 5 | 3 | 12 | 0 | 0 | 63.468688 |
O=C(c1ccc(C=Cc2ccncn2)s1)c1ccoc1C=Cc1ccncn1 | C21H14N4O2S | 0 | 7 | 4.4929 | 7 | 4 | 6 | 22 | 0 | 0 | 55.199102 |
C=Cc1ccnc(-c2ccc(C(=O)c3ccoc3-c3nccc(C=C)n3)s2)n1 | C21H14N4O2S | 0 | 7 | 4.7721 | 7 | 4 | 6 | 22 | 0 | 0 | 55.199102 |
CN1C(=O)C(=Cc2c(F)cc(-c3sc4ccc(C#N)cc4c3-c3sccc3C(=O)O)c3nsnc23)C(=O)N(C)C1=O | C27H14FN5O5S3 | 1 | 10 | 5.44428 | 14 | 6 | 4 | 25 | 1 | 0 | 75.622102 |
CN1C(=O)C(=Cc2csc(-c3c(-c4cc(F)cc5nsnc45)sc4ccc(C#N)cc34)c2C(=O)O)C(=O)N(C)C1=O | C27H14FN5O5S3 | 1 | 10 | 5.44428 | 14 | 6 | 4 | 25 | 1 | 0 | 75.622102 |
CN1C(=O)C(=Cc2sc(-c3c(C(F)(F)F)sc4ccc(C#N)cc34)c3c2SCCO3)C(=O)N(C)C1=O | C23H14F3N3O4S3 | 0 | 8 | 5.43858 | 13 | 5 | 2 | 15 | 0 | 0 | 66.694102 |
O=C(c1ccc(-c2ccsc2C(=O)c2ccoc2)s1)c1ccoc1-c1ccsc1C(=O)c1ccoc1 | C27H14O6S3 | 0 | 9 | 7.6771 | 9 | 6 | 8 | 30 | 0 | 0 | 70.367102 |
O=C(c1cccs1)c1cocc1-c1ccc(C(=O)c2ccoc2-c2cocc2C(=O)c2cccs2)s1 | C27H14O6S3 | 0 | 9 | 7.6771 | 9 | 6 | 8 | 30 | 0 | 0 | 70.367102 |
CN1C(=O)C(=Cc2c(-c3ccsc3C(=O)c3ccoc3)sc3ccc(C#N)cc23)C(=O)N(C)C1=O | C25H15N3O5S2 | 0 | 8 | 4.75928 | 10 | 5 | 4 | 20 | 0 | 0 | 67.111895 |
CN1C(=O)C(=Cc2cocc2C(=O)c2sccc2-c2cc3cc(C#N)ccc3s2)C(=O)N(C)C1=O | C25H15N3O5S2 | 0 | 8 | 4.75928 | 10 | 5 | 4 | 20 | 0 | 0 | 67.111895 |
CN1C(=O)C(=Cc2scc(-c3cnc(C(=O)O)nc3)c2C(=O)O)C(=O)N(C)C1=O | C17H12N4O7S | 2 | 8 | 1.0353 | 12 | 3 | 4 | 11 | 2 | 0 | 50.835516 |
CN1C(=O)C(=Cc2cnc(-c3ncc(-c4cc5cc6c(F)c(F)sc6nc5s4)cn3)nn2)C(=O)N(C)C1=O | C23H12F2N8O3S2 | 0 | 11 | 3.532 | 15 | 6 | 3 | 26 | 0 | 0 | 66.601516 |
O=C(c1ccc(-c2scc3c2SCCO3)s1)c1ccoc1-c1scc2c1SCCO2 | C21H14O4S5 | 0 | 9 | 6.9981 | 9 | 6 | 4 | 20 | 0 | 0 | 64.003102 |
O=C(c1ccc(-c2scc3c2OCCS3)s1)c1ccoc1-c1scc2c1OCCS2 | C21H14O4S5 | 0 | 9 | 6.9981 | 9 | 6 | 4 | 20 | 0 | 0 | 64.003102 |
CN1C(=O)C(=Cc2cc3c(=O)[nH]c(=O)c4c(-c5ncc(-c6nccnn6)cn5)cc5c(=O)[nH]c(=O)c2c5c34)C(=O)N(C)C1=O | C28H15N9O7 | 2 | 12 | 0.3498 | 16 | 7 | 3 | 23 | 0 | 0 | 74.795895 |
Cc1nc2csc(-c3ncc(-c4c(F)c(F)c(C=C5C(=O)N(C)C(=O)N(C)C5=O)c(F)c4F)cn3)c2nc1C | C25H16F4N6O3S | 0 | 8 | 4.42234 | 14 | 5 | 3 | 22 | 0 | 0 | 68.802688 |
Cc1nc2c(C=C3C(=O)N(C)C(=O)N(C)C3=O)sc(-c3ncc(-c4c(F)c(F)cc(F)c4F)cn3)c2nc1C | C25H16F4N6O3S | 0 | 8 | 4.42234 | 14 | 5 | 3 | 22 | 0 | 0 | 68.802688 |
O=C(c1ccc(-c2c3c(cc4cscc24)N=S=N3)s1)c1ccoc1-c1c2c(cc3cscc13)N=S=N2 | C25H10N4O2S5 | 0 | 9 | 9.7883 | 11 | 8 | 4 | 30 | 0 | 0 | 71.17193 |
O=C(c1ccc(-c2ccncn2)s1)c1ccoc1-c1ccncn1 | C17H10N4O2S | 0 | 7 | 3.4861 | 7 | 4 | 4 | 22 | 0 | 0 | 45.49193 |
O=C(c1ccc(C(=Cc2cccs2)c2cccs2)s1)c1ccoc1C(=Cc1cccs1)c1cccs1 | C29H18O2S5 | 0 | 7 | 9.9959 | 7 | 6 | 8 | 30 | 0 | 0 | 79.146274 |
O=C(c1ccc(-c2c(F)c(F)cc3nsnc23)s1)c1ccoc1-c1c(F)c(F)cc2nsnc12 | C21H6F4N4O2S3 | 0 | 9 | 6.4719 | 13 | 6 | 4 | 30 | 0 | 0 | 57.892758 |
O=C(c1ccc(C2=CC=CC3N=C(F)C(F)=NC23)s1)c1ccoc1C1=CC=CC2N=C(F)C(F)=NC12 | C25H14F4N4O2S | 0 | 7 | 5.4521 | 11 | 6 | 4 | 10 | 0 | 0 | 64.467102 |
N#CC(C#N)=C1C=COC(c2ccc(C(=O)c3ccoc3C3=CC(=C(C#N)C#N)C=CO3)s2)=C1 | C25H10N4O4S | 0 | 9 | 5.02922 | 9 | 4 | 4 | 10 | 0 | 0 | 61.17593 |
CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4nccc(C(=O)O)n4)cc2C32SCCS2)C(=O)N(C)C1=O | C23H16N4O5S4 | 1 | 10 | 4.0601 | 13 | 6 | 3 | 16 | 1 | 0 | 71.158688 |
O=C(O)c1cscc1-c1ccc(C(=O)c2ccoc2-c2cscc2C(=O)O)s1 | C19H10O6S3 | 2 | 7 | 5.4255 | 9 | 4 | 6 | 20 | 2 | 0 | 53.61993 |
CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4nccc(-c5nc6ccccc6o5)n4)cc2[Si]3(C)C)C(=O)N(C)C1=O | C28H21N5O4S2Si | 0 | 9 | 4.3116 | 12 | 7 | 3 | 26 | 0 | 0 | 83.170653 |
O=C(c1ccc(-c2sccc2C(=O)O)s1)c1ccoc1-c1sccc1C(=O)O | C19H10O6S3 | 2 | 7 | 5.4255 | 9 | 4 | 6 | 20 | 2 | 0 | 53.61993 |
CN1C(=O)C(=Cc2csc(-c3nccc(C#N)n3)c2C(=O)O)C(=O)N(C)C1=O | C17H11N5O5S | 1 | 8 | 1.20878 | 11 | 3 | 3 | 11 | 1 | 0 | 49.664723 |
CN1C(=O)C2=C(c3nc4ccccc4o3)N(C)C(=O)C2=C1c1nc2ccccc2o1 | C22H14N4O4 | 0 | 6 | 3.0354 | 8 | 6 | 2 | 20 | 0 | 0 | 55.663102 |
CN1C(=O)C2=C(c3ccc4ncoc4c3)N(C)C(=O)C2=C1c1ccc2ncoc2c1 | C22H14N4O4 | 0 | 6 | 3.0354 | 8 | 6 | 2 | 20 | 0 | 0 | 55.663102 |
CN1C(=O)C(=Cc2ccc3c(c2)sc2cc(-c4ccnc(-c5c(C#N)csc5C#N)n4)cc4ccn3c42)C(=O)N(C)C1=O | C31H17N7O3S2 | 0 | 10 | 5.45776 | 12 | 7 | 3 | 27 | 0 | 0 | 81.801481 |
CN1C(=O)C(=C[Si]2(c3cocc3C(=O)c3ccc(-c4ccncn4)s3)C=C3OCCOC3=C2)C(=O)N(C)C1=O | C26H20N4O7SSi | 0 | 10 | 2.1075 | 13 | 6 | 5 | 16 | 0 | 0 | 77.38986 |
CN1C(=O)C2=C(C3=C4OCCOC4=C[Si]3(C)C)N(C)C(=O)C2=C1C1=C2OCCOC2=C[Si]1(C)C | C24H28N2O6Si2 | 0 | 6 | 2.409 | 10 | 6 | 2 | 0 | 0 | 0 | 78.682204 |
CN1C(=O)C(=Cc2c(C#N)sc(-c3cnc(-c4ccc5c(c4)sc4cccc6ccn5c64)nc3)c2C#N)C(=O)N(C)C1=O | C31H17N7O3S2 | 0 | 10 | 5.45776 | 12 | 7 | 3 | 27 | 0 | 0 | 81.801481 |
CN1C(=O)C2=C(c3cc4cc(C#N)ccc4s3)N(C)C(=O)C2=C1c1cc2cc(C#N)ccc2s1 | C26H14N4O2S2 | 0 | 6 | 4.92576 | 8 | 6 | 2 | 20 | 0 | 0 | 66.899102 |
CN1C(=O)C(=Cc2ncnc(C(=Cc3ccc(C(=O)O)cc3)c3ccc(C(=O)O)cc3)n2)C(=O)N(C)C1=O | C26H19N5O7 | 2 | 8 | 2.2907 | 12 | 4 | 6 | 18 | 2 | 0 | 69.543067 |
CN1C(=O)C(=CC(=C(c2ccc(C(=O)O)cc2)c2ncncn2)c2ccc(C(=O)O)cc2)C(=O)N(C)C1=O | C26H19N5O7 | 2 | 8 | 2.2039 | 12 | 4 | 6 | 18 | 2 | 0 | 69.543067 |
CN1C(=O)C2=C(c3ccc(C(=O)c4ccoc4)s3)N(C)C(=O)C2=C1c1ccc(C(=O)c2ccoc2)s1 | C26H16N2O6S2 | 0 | 8 | 4.524 | 10 | 6 | 6 | 20 | 0 | 0 | 69.240688 |
CN1C(=O)C(=Cc2ccnc(-c3ncc(C(=Cc4ccc(C(=O)O)cc4)c4ccc(C(=O)O)cc4)cn3)n2)C(=O)N(C)C1=O | C31H22N6O7 | 2 | 9 | 3.3527 | 13 | 5 | 7 | 24 | 2 | 0 | 81.443446 |
CN1C(=O)C2=C(c3occc3C(=O)c3cccs3)N(C)C(=O)C2=C1c1occc1C(=O)c1cccs1 | C26H16N2O6S2 | 0 | 8 | 4.524 | 10 | 6 | 6 | 20 | 0 | 0 | 69.240688 |
CN1C=C2C(=O)N(C)C(C3=C4C(=O)N(C)C(C5=C6C(=O)N(C)C=C6C(=O)N5C)=C4C(=O)N3C)=C2C1=O | C24H20N6O6 | 0 | 6 | -1.3974 | 12 | 6 | 2 | 0 | 0 | 0 | 66.98786 |
CN1C(=O)C(=Cc2nccc(C=CC3=C4C(=O)N(C)C(c5nc6ccccc6o5)=C4C(=O)N3C)n2)C(=O)N(C)C1=O | C28H21N7O6 | 0 | 9 | 1.6742 | 13 | 6 | 4 | 16 | 0 | 0 | 75.794653 |
C=c1ccc(=c2ccc(=CC3=C4C(=O)N(C)C(C=c5ccc(=c6ccc(=C)s6)s5)=C4C(=O)N3C)s2)s1 | C28H20N2O2S4 | 0 | 6 | 3.04056 | 8 | 6 | 2 | 20 | 0 | 0 | 78.01986 |
CN1C(=O)C(=Cc2c(F)c(F)c(-c3ccnc(C4=CC=CC5N=C(F)C(F)=NC45)n3)c3nsnc23)C(=O)N(C)C1=O | C25H14F4N8O3S | 0 | 10 | 3.3003 | 16 | 6 | 3 | 16 | 0 | 0 | 69.669102 |
CN1C(=O)C(=CC2=CC=C(c3nccc(-c4c(F)c(F)cc5nsnc45)n3)C3N=C(F)C(F)=NC23)C(=O)N(C)C1=O | C25H14F4N8O3S | 0 | 10 | 3.2135 | 16 | 6 | 3 | 16 | 0 | 0 | 69.669102 |
CN1C(=O)C2=C(c3nocc3C(=O)O)N(C)C(=O)C2=C1c1nocc1C(=O)O | C16H10N4O8 | 2 | 8 | 0.1254 | 12 | 4 | 4 | 10 | 2 | 0 | 45.64393 |
CN1C(=O)C2=C(c3oncc3C(=O)O)N(C)C(=O)C2=C1c1oncc1C(=O)O | C16H10N4O8 | 2 | 8 | 0.1254 | 12 | 4 | 4 | 10 | 2 | 0 | 45.64393 |
CN1C(=O)C2=C(c3cncnn3)N(C)C(=O)C2=C1c1cncnn1 | C14H10N8O2 | 0 | 8 | -0.877 | 10 | 4 | 2 | 12 | 0 | 0 | 41.71193 |
CN1C(=O)C2=C(c3nccnn3)N(C)C(=O)C2=C1c1nccnn1 | C14H10N8O2 | 0 | 8 | -0.877 | 10 | 4 | 2 | 12 | 0 | 0 | 41.71193 |
CN1C(=O)C2=C([SiH]3c4ccsc4-c4sccc43)N(C)C(=O)C2=C1[SiH]1c2ccsc2-c2sccc21 | C24H16N2O2S4Si2 | 0 | 6 | 1.8068 | 10 | 8 | 2 | 20 | 0 | 0 | 79.072688 |
CN1C(=O)C2=C(c3scc4c3SCCS4)N(C)C(=O)C2=C1c1scc2c1SCCS2 | C20H16N2O2S6 | 0 | 8 | 5.2716 | 10 | 6 | 2 | 10 | 0 | 0 | 67.072688 |
CN1C(=O)C2=C(c3cc(F)cc4nsnc34)N(C)C(=O)C2=C1c1cc(F)cc2nsnc12 | C20H10F2N6O2S2 | 0 | 8 | 3.0406 | 12 | 6 | 2 | 20 | 0 | 0 | 56.98593 |
CN1C(=O)C2=C(c3c(F)ccc4nsnc34)N(C)C(=O)C2=C1c1c(F)ccc2nsnc12 | C20H10F2N6O2S2 | 0 | 8 | 3.0406 | 12 | 6 | 2 | 20 | 0 | 0 | 56.98593 |
CN1C(=O)C2=C(c3c(F)ncc4nsnc34)N(C)C(=O)C2=C1c1c(F)ncc2nsnc12 | C18H8F2N8O2S2 | 0 | 10 | 1.8306 | 14 | 6 | 2 | 20 | 0 | 0 | 54.332344 |
CN1C(=O)C2=C(c3nc(F)cc4nsnc34)N(C)C(=O)C2=C1c1nc(F)cc2nsnc12 | C18H8F2N8O2S2 | 0 | 10 | 1.8306 | 14 | 6 | 2 | 20 | 0 | 0 | 54.332344 |
CN1C(=O)C(=Cc2nccc(-c3ncc(-c4ncccn4)cn3)n2)C(=O)N(C)C1=O | C19H14N8O3 | 0 | 9 | 0.8244 | 11 | 4 | 3 | 18 | 0 | 0 | 53.981102 |
CN1C(=O)C(=Cc2ccnc(-c3cnc(-c4ccncn4)nc3)n2)C(=O)N(C)C1=O | C19H14N8O3 | 0 | 9 | 0.8244 | 11 | 4 | 3 | 18 | 0 | 0 | 53.981102 |
CN1C(=O)C(=Cc2cc3c(=O)[nH]c(=O)c4c(-c5ncc(C(F)(F)F)cn5)cc5c(=O)[nH]c(=O)c2c5c34)C(=O)N(C)C1=O | C26H13F3N6O7 | 2 | 9 | 1.5166 | 16 | 6 | 2 | 17 | 0 | 0 | 68.313309 |
CN1C(=O)C(=Cc2ncc(-c3cc(F)cc4nsnc34)cn2)C(=O)N(C)C1=O | C17H11FN6O3S | 0 | 8 | 1.7212 | 11 | 4 | 2 | 16 | 0 | 0 | 49.717723 |
CN1C(=O)C(=Cc2c(F)cc(-c3cncnc3)c3nsnc23)C(=O)N(C)C1=O | C17H11FN6O3S | 0 | 8 | 1.7212 | 11 | 4 | 2 | 16 | 0 | 0 | 49.717723 |
CN1C(=O)C2=C(c3c(C#N)csc3C#N)N(C)C(=O)C2=C1c1c(C#N)csc1C#N | C20H8N6O2S2 | 0 | 8 | 2.36272 | 10 | 4 | 2 | 10 | 0 | 0 | 54.538344 |
CN1C(=O)C2=C(c3sc(C#N)cc3C#N)N(C)C(=O)C2=C1c1sc(C#N)cc1C#N | C20H8N6O2S2 | 0 | 8 | 2.36272 | 10 | 4 | 2 | 10 | 0 | 0 | 54.538344 |
CN1C(=O)C(=Cc2noc(-c3ncc(-c4c5c(cc6cscc46)N=S=N5)cn3)c2C(=O)O)C(=O)N(C)C1=O | C23H13N7O6S2 | 1 | 11 | 3.8717 | 15 | 6 | 4 | 21 | 1 | 0 | 67.460309 |
Cc1nc2csc(C3=C4C(=O)N(C)C(c5scc6nc(C)c(C)nc56)=C4C(=O)N3C)c2nc1C | C24H20N6O2S2 | 0 | 8 | 3.99608 | 10 | 6 | 2 | 20 | 0 | 0 | 69.57986 |
CN1C(=O)C(=Cc2c3c(c(-c4nccc(C#N)n4)c4cscc24)N=S=N3)C(=O)N(C)C1=O | C20H11N7O3S2 | 0 | 9 | 3.39018 | 12 | 5 | 2 | 16 | 0 | 0 | 58.440723 |
CN1C(=O)C2=C(C3=CC(=C(C#N)C#N)C=CS3)N(C)C(=O)C2=C1C1=CC(=C(C#N)C#N)C=CS1 | C24H12N6O2S2 | 0 | 8 | 3.41492 | 10 | 4 | 2 | 0 | 0 | 0 | 64.245516 |
CN1C(=O)C(=Cc2c(C#N)sc(-c3c(C(F)(F)F)sc4ccc(C#N)cc34)c2C#N)C(=O)N(C)C1=O | C23H10F3N5O3S2 | 0 | 8 | 4.69744 | 13 | 4 | 2 | 15 | 0 | 0 | 62.52493 |
CN1C(=O)C(=Cc2sc(-c3ncnc(C4=CC(=C(C#N)C#N)C=CO4)n3)c3c2SCCS3)C(=O)N(C)C1=O | C24H15N7O4S3 | 0 | 12 | 3.46026 | 14 | 5 | 3 | 11 | 0 | 0 | 71.849895 |
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3ncnc(-c4scc5c4SCCS5)n3)O2)C(=O)N(C)C1=O | C24H15N7O4S3 | 0 | 12 | 3.37346 | 14 | 5 | 3 | 11 | 0 | 0 | 71.849895 |
Cc1nc2csc(-c3nccc(C=C4C(=O)N(C)C(=O)N(C)C4=O)n3)c2nc1C | C19H16N6O3S | 0 | 8 | 2.19894 | 10 | 4 | 2 | 16 | 0 | 0 | 56.014688 |
Cc1nc2c(C=C3C(=O)N(C)C(=O)N(C)C3=O)sc(-c3ncccn3)c2nc1C | C19H16N6O3S | 0 | 8 | 2.19894 | 10 | 4 | 2 | 16 | 0 | 0 | 56.014688 |
CN1C(=O)C2=C(C=Cc3ccncn3)N(C)C(=O)C2=C1C=Cc1ccncn1 | C20H16N6O2 | 0 | 6 | 1.4454 | 8 | 4 | 4 | 12 | 0 | 0 | 54.072688 |
C=Cc1ccnc(C2=C3C(=O)N(C)C(c4nccc(C=C)n4)=C3C(=O)N2C)n1 | C20H16N6O2 | 0 | 6 | 1.619 | 8 | 4 | 4 | 12 | 0 | 0 | 54.072688 |
CN1C(=O)C(=Cc2onc(-c3cc4c(=O)n(C)c(=O)c5ccc6c(=O)n(C)c(=O)c3c6c54)c2C(=O)O)C(=O)N(C)C1=O | C27H17N5O10 | 1 | 10 | 1.0784 | 15 | 6 | 3 | 16 | 1 | 0 | 72.375481 |
N#Cc1ccc2sc(-c3ccc4ncoc4c3)c([Si]3(C4COc5nsnc5O4)C=C4OCCOC4=C3)c2c1 | C26H16N4O5S2Si | 0 | 11 | 4.37428 | 12 | 8 | 3 | 25 | 0 | 0 | 76.018688 |
CN1C(=O)C(=Cc2sc(-c3nccc(-c4scc5c4OCCS5)n3)c3c2SCCS3)C(=O)N(C)C1=O | C23H18N4O4S5 | 0 | 11 | 5.0497 | 13 | 6 | 3 | 16 | 0 | 0 | 74.590274 |
CN1C(=O)C(=Cc2sc(-c3ccnc(-c4scc5c4SCCS5)n3)c3c2SCCO3)C(=O)N(C)C1=O | C23H18N4O4S5 | 0 | 11 | 5.0497 | 13 | 6 | 3 | 16 | 0 | 0 | 74.590274 |
CN1C(=O)C2=C(c3ccsc3C(=O)c3ccoc3)N(C)C(=O)C2=C1c1ccsc1C(=O)c1ccoc1 | C26H16N2O6S2 | 0 | 8 | 4.524 | 10 | 6 | 6 | 20 | 0 | 0 | 69.240688 |
CN1C(=O)C2=C(c3cocc3C(=O)c3cccs3)N(C)C(=O)C2=C1c1cocc1C(=O)c1cccs1 | C26H16N2O6S2 | 0 | 8 | 4.524 | 10 | 6 | 6 | 20 | 0 | 0 | 69.240688 |
CN1C(=O)C(=Cc2noc(-c3ncc(-c4ccsc4C(=O)c4ccoc4)cn3)c2C(=O)O)C(=O)N(C)C1=O | C24H15N5O8S | 1 | 11 | 2.8161 | 14 | 5 | 6 | 21 | 1 | 0 | 67.057895 |
CN1C(=O)C(=Cc2cocc2C(=O)c2sccc2-c2cnc(-c3oncc3C(=O)O)nc2)C(=O)N(C)C1=O | C24H15N5O8S | 1 | 11 | 2.8161 | 14 | 5 | 6 | 21 | 1 | 0 | 67.057895 |
CN1C(=O)C(=Cc2cc3c(=O)n(C)c(=O)c4c(-c5sc(C#N)cc5C#N)cc5c(=O)n(C)c(=O)c2c5c34)C(=O)N(C)C1=O | C29H16N6O7S | 0 | 10 | 2.19706 | 14 | 6 | 2 | 16 | 0 | 0 | 76.822688 |
CN1C(=O)C(=Cc2c(C#N)sc(-c3cc4c(=O)n(C)c(=O)c5ccc6c(=O)n(C)c(=O)c3c6c54)c2C#N)C(=O)N(C)C1=O | C29H16N6O7S | 0 | 10 | 2.19706 | 14 | 6 | 2 | 16 | 0 | 0 | 76.822688 |