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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|
N#Cc1ccc2sc(-c3ccc4nc(-c5cc6cc(C#N)ccc6s5)oc4c3)cc2c1
|
C25H11N3OS2
| 0
| 6
| 7.33456
| 6
| 6
| 2
| 30
| 0
| 0
| 61.236723
|
N#Cc1ccc2scc(-c3ccc4nc(-c5csc6ccc(C#N)cc56)oc4c3)c2c1
|
C25H11N3OS2
| 0
| 6
| 7.33456
| 6
| 6
| 2
| 30
| 0
| 0
| 61.236723
|
C[Si]1(C)c2ccsc2-c2sc(-c3ccc4nc(-c5cc6c(s5)-c5sccc5[Si]6(C)C)oc4c3)cc21
|
C27H21NOS4Si2
| 0
| 6
| 7.0138
| 8
| 8
| 2
| 30
| 0
| 0
| 85.784653
|
CN1C(=O)C(=Cc2sc(-c3ncnc(C(F)(F)F)n3)c3c2OCCS3)C(=O)N(C)C1=O
|
C17H12F3N5O4S2
| 0
| 9
| 2.5372
| 14
| 4
| 2
| 11
| 0
| 0
| 54.100516
|
Cc1nc2c(C=C3C(=O)N(C)C(=O)N(C)C3=O)sc(-c3ncnc(C(=O)O)n3)c2nc1C
|
C19H15N7O5S
| 1
| 10
| 1.29214
| 13
| 4
| 3
| 16
| 1
| 0
| 58.051895
|
O=C(c1ccoc1)c1ccc(-c2ccc3nc(-c4ccc(C(=O)c5ccoc5)s4)oc3c2)s1
|
C25H13NO5S2
| 0
| 8
| 6.9328
| 8
| 6
| 6
| 30
| 0
| 0
| 63.578309
|
O=C(c1cccs1)c1ccoc1-c1ccc2nc(-c3occc3C(=O)c3cccs3)oc2c1
|
C25H13NO5S2
| 0
| 8
| 6.9328
| 8
| 6
| 6
| 30
| 0
| 0
| 63.578309
|
CN1C(=O)C(=Cc2nc3ccc(C4=C5C(=O)N(C)C(c6cc(F)cc7nsnc67)=C5C(=O)N4C)cc3o2)C(=O)N(C)C1=O
|
C28H18FN7O6S
| 0
| 10
| 2.4718
| 15
| 7
| 3
| 20
| 0
| 0
| 77.251274
|
CN1C(=O)C(=Cc2c(F)cc(C3=C4C(=O)N(C)C(c5ccc6ncoc6c5)=C4C(=O)N3C)c3nsnc23)C(=O)N(C)C1=O
|
C28H18FN7O6S
| 0
| 10
| 2.4718
| 15
| 7
| 3
| 20
| 0
| 0
| 77.251274
|
C=Cc1ccnc(-c2ccc(C(=O)c3cocc3-c3onc(C=C4C(=O)N(C)C(=O)N(C)C4=O)c3C(=O)O)s2)n1
|
C26H17N5O8S
| 1
| 11
| 3.4591
| 14
| 5
| 7
| 21
| 1
| 0
| 71.911481
|
CN1C=C2C(=O)N(C)C(c3ccc4nc(C5=C6C(=O)N(C)C=C6C(=O)N5C)oc4c3)=C2C1=O
|
C23H17N5O5
| 0
| 6
| 0.9058
| 10
| 6
| 2
| 10
| 0
| 0
| 61.325481
|
N#CC(C#N)=C1c2ccsc2-c2sc(-c3ccc4nc(-c5cc6c(s5)-c5sccc5C6=C(C#N)C#N)oc4c3)cc21
|
C31H9N5OS4
| 0
| 10
| 9.06672
| 10
| 8
| 2
| 30
| 0
| 0
| 78.463137
|
C=c1ccc(=c2ccc(=Cc3ccc4nc(C=c5ccc(=c6ccc(=C)s6)s5)oc4c3)s2)s1
|
C27H17NOS4
| 0
| 6
| 5.12596
| 6
| 6
| 2
| 30
| 0
| 0
| 72.357481
|
O=C(O)c1conc1-c1ccc2nc(-c3nocc3C(=O)O)oc2c1
|
C15H7N3O7
| 2
| 8
| 2.5342
| 10
| 4
| 4
| 20
| 2
| 0
| 39.981551
|
O=C(O)c1cnoc1-c1ccc2nc(-c3oncc3C(=O)O)oc2c1
|
C15H7N3O7
| 2
| 8
| 2.5342
| 10
| 4
| 4
| 20
| 2
| 0
| 39.981551
|
CN1C(=O)C(=Cc2ccc(C(=O)c3cocc3-c3cc4c(=O)[nH]c(=O)c5ccc6c(=O)[nH]c(=O)c3c6c54)s2)C(=O)N(C)C1=O
|
C30H16N4O9S
| 2
| 10
| 2.5933
| 14
| 7
| 4
| 21
| 0
| 0
| 77.986688
|
c1ncc(-c2ccc3nc(-c4cncnn4)oc3c2)nn1
|
C13H7N7O
| 0
| 8
| 1.5318
| 8
| 4
| 2
| 22
| 0
| 0
| 36.049551
|
c1cnc(-c2ccc3nc(-c4nccnn4)oc3c2)nn1
|
C13H7N7O
| 0
| 8
| 1.5318
| 8
| 4
| 2
| 22
| 0
| 0
| 36.049551
|
c1cc2c(s1)-c1sccc1[SiH]2c1ccc2nc([SiH]3c4ccsc4-c4sccc43)oc2c1
|
C23H13NOS4Si2
| 0
| 6
| 2.5316
| 8
| 8
| 2
| 30
| 0
| 0
| 73.410309
|
c1cc2nc(-c3scc4c3SCCS4)oc2cc1-c1scc2c1SCCS2
|
C19H13NOS6
| 0
| 8
| 7.6804
| 8
| 6
| 2
| 20
| 0
| 0
| 61.410309
|
CN1C(=O)C2=C(c3cc4c(s3)-c3sc(-c5ncc(C#N)s5)cc3C43OCCO3)N(C)C(=O)C2=C1c1cc2c(s1)-c1sc(-c3ncc(C#N)s3)cc1C21OCCO1
|
C38H20N6O6S6
| 0
| 16
| 7.44596
| 18
| 12
| 4
| 30
| 0
| 0
| 109.02786
|
Fc1cc(-c2ccc3nc(-c4cc(F)cc5nsnc45)oc3c2)c2nsnc2c1
|
C19H7F2N5OS2
| 0
| 8
| 5.4494
| 10
| 6
| 2
| 30
| 0
| 0
| 51.323551
|
Fc1ccc2nsnc2c1-c1ccc2nc(-c3c(F)ccc4nsnc34)oc2c1
|
C19H7F2N5OS2
| 0
| 8
| 5.4494
| 10
| 6
| 2
| 30
| 0
| 0
| 51.323551
|
CN1C(=O)C(=Cc2sc(C#N)c(-c3ccnc(-c4ccsc4C(=O)c4ccoc4)n3)c2C#N)C(=O)N(C)C1=O
|
C26H14N6O5S2
| 0
| 11
| 3.93476
| 13
| 5
| 5
| 21
| 0
| 0
| 71.505102
|
Fc1ncc2nsnc2c1-c1ccc2nc(-c3c(F)ncc4nsnc34)oc2c1
|
C17H5F2N7OS2
| 0
| 10
| 4.2394
| 12
| 6
| 2
| 30
| 0
| 0
| 48.669965
|
Fc1cc2nsnc2c(-c2ccc3nc(-c4nc(F)cc5nsnc45)oc3c2)n1
|
C17H5F2N7OS2
| 0
| 10
| 4.2394
| 12
| 6
| 2
| 30
| 0
| 0
| 48.669965
|
CN1C(=O)C(=Cc2nccc(-c3ncc(-c4cc5c(s4)-c4sccc4C5=C(C#N)C#N)cn3)n2)C(=O)N(C)C1=O
|
C27H14N8O3S2
| 0
| 11
| 3.98686
| 13
| 6
| 3
| 22
| 0
| 0
| 73.861102
|
N#Cc1csc(C#N)c1-c1ccc2nc(-c3c(C#N)csc3C#N)oc2c1
|
C19H5N5OS2
| 0
| 8
| 4.77152
| 8
| 4
| 2
| 20
| 0
| 0
| 48.875965
|
N#Cc1cc(C#N)c(-c2ccc3nc(-c4sc(C#N)cc4C#N)oc3c2)s1
|
C19H5N5OS2
| 0
| 8
| 4.77152
| 8
| 4
| 2
| 20
| 0
| 0
| 48.875965
|
Cc1nc2csc(-c3ccc4nc(-c5scc6nc(C)c(C)nc56)oc4c3)c2nc1C
|
C23H17N5OS2
| 0
| 8
| 6.40488
| 8
| 6
| 2
| 30
| 0
| 0
| 63.917481
|
Fc1sc2nc3sccc3c(-c3ccc4nc(-c5c6ccsc6nc6sc(F)c(F)c56)oc4c3)c2c1F
|
C25H7F4N3OS4
| 0
| 8
| 9.367
| 12
| 8
| 2
| 38
| 0
| 0
| 66.597551
|
CN1C(=O)C(=Cc2scc(-c3sc4ccc(C#N)cc4c3-c3ncccn3)c2C(=O)O)C(=O)N(C)C1=O
|
C25H15N5O5S2
| 1
| 9
| 4.09048
| 12
| 5
| 4
| 21
| 1
| 0
| 69.311895
|
Fc1sc2nc3sc(-c4ccc5nc(-c6cc7cc8c(F)c(F)sc8nc7s6)oc5c4)cc3cc2c1F
|
C25H7F4N3OS4
| 0
| 8
| 9.367
| 12
| 8
| 2
| 38
| 0
| 0
| 66.597551
|
N#CC(C#N)=C1C=CSC(c2ccc3nc(C4=CC(=C(C#N)C#N)C=CS4)oc3c2)=C1
|
C23H9N5OS2
| 0
| 8
| 5.71812
| 8
| 4
| 2
| 10
| 0
| 0
| 58.583137
|
CN1C(=O)C(=Cc2sc(-c3cnc(-c4ccsc4C(=O)c4ccoc4)nc3)c3c2SCCO3)C(=O)N(C)C1=O
|
C26H18N4O6S3
| 0
| 11
| 4.6759
| 13
| 6
| 5
| 21
| 0
| 0
| 75.674274
|
N#Cc1ccc(C=C(c2ccc(C#N)cc2)c2ccc3nc(C(=Cc4ccc(C#N)cc4)c4ccc(C#N)cc4)oc3c2)cc1
|
C39H21N5O
| 0
| 6
| 8.49232
| 6
| 6
| 6
| 34
| 0
| 0
| 88.944653
|
c1cc2c(s1)-c1sc(-c3ccc4nc(-c5cc6c(s5)-c5sccc5C65OCCO5)oc4c3)cc1C21OCCO1
|
C29H17NO5S4
| 0
| 10
| 7.8644
| 10
| 10
| 2
| 30
| 0
| 0
| 79.085481
|
CN1C(=O)C(=Cc2sc(-c3ccnc(C(=O)O)n3)c3c2SCCS3)C(=O)N(C)C1=O
|
C18H14N4O5S3
| 1
| 9
| 2.5349
| 12
| 4
| 3
| 11
| 1
| 0
| 58.125102
|
C(=Cc1ccncn1)c1ccc2nc(C=Cc3ccncn3)oc2c1
|
C19H13N5O
| 0
| 6
| 3.7486
| 6
| 4
| 4
| 22
| 0
| 0
| 48.410309
|
CN1C(=O)C(=Cc2scc(-c3ncnc(-c4cc5c(s4)-c4sccc4[Si]5(C)C)n3)c2C(=O)O)C(=O)N(C)C1=O
|
C25H19N5O5S3Si
| 1
| 10
| 3.3251
| 14
| 6
| 4
| 21
| 1
| 0
| 80.259067
|
C=Cc1ccnc(-c2ccc3nc(-c4nccc(C=C)n4)oc3c2)n1
|
C19H13N5O
| 0
| 6
| 4.0278
| 6
| 4
| 4
| 22
| 0
| 0
| 48.410309
|
O=C(c1ccoc1)c1sccc1-c1ccc2nc(-c3ccsc3C(=O)c3ccoc3)oc2c1
|
C25H13NO5S2
| 0
| 8
| 6.9328
| 8
| 6
| 6
| 30
| 0
| 0
| 63.578309
|
O=C(c1cccs1)c1cocc1-c1ccc2nc(-c3cocc3C(=O)c3cccs3)oc2c1
|
C25H13NO5S2
| 0
| 8
| 6.9328
| 8
| 6
| 6
| 30
| 0
| 0
| 63.578309
|
Fc1csc2c1sc1c(F)c(-c3ccc4nc(-c5sc6c(sc7c(F)csc76)c5F)oc4c3)sc12
|
C23H5F4NOS6
| 0
| 8
| 10.7
| 12
| 8
| 2
| 36
| 0
| 0
| 65.343965
|
CN1C(=O)C(=Cc2nc3ccc(-c4sc5ccc(C#N)cc5c4-c4c(F)c(F)cc5nsnc45)cc3o2)C(=O)N(C)C1=O
|
C29H14F2N6O4S2
| 0
| 10
| 5.96488
| 14
| 7
| 3
| 30
| 0
| 0
| 77.097102
|
c1cc2nc(-c3scc4c3SCCO4)oc2cc1-c1scc2c1SCCO2
|
C19H13NO3S4
| 0
| 8
| 6.2538
| 8
| 6
| 2
| 20
| 0
| 0
| 57.214309
|
c1cc2nc(-c3scc4c3OCCS4)oc2cc1-c1scc2c1OCCS2
|
C19H13NO3S4
| 0
| 8
| 6.2538
| 8
| 6
| 2
| 20
| 0
| 0
| 57.214309
|
c1cc2nc(-c3c4c(cc5cscc35)N=S=N4)oc2cc1-c1c2c(cc3cscc13)N=S=N2
|
C23H9N5OS4
| 0
| 8
| 9.044
| 10
| 8
| 2
| 30
| 0
| 0
| 64.383137
|
c1cc(-c2ccc3nc(-c4ccncn4)oc3c2)ncn1
|
C15H9N5O
| 0
| 6
| 2.7418
| 6
| 4
| 2
| 22
| 0
| 0
| 38.703137
|
C(=C(c1ccc2nc(C(=Cc3cccs3)c3cccs3)oc2c1)c1cccs1)c1cccs1
|
C27H17NOS4
| 0
| 6
| 9.2516
| 6
| 6
| 6
| 30
| 0
| 0
| 72.357481
|
Fc1cc2nsnc2c(-c2ccc3nc(-c4c(F)c(F)cc5nsnc45)oc3c2)c1F
|
C19H5F4N5OS2
| 0
| 8
| 5.7276
| 12
| 6
| 2
| 30
| 0
| 0
| 51.103965
|
CN1C(=O)C(=Cc2ncc(-c3ccnc(C(=O)O)n3)nn2)C(=O)N(C)C1=O
|
C15H11N7O5
| 1
| 9
| -0.5394
| 12
| 3
| 3
| 12
| 1
| 0
| 45.444723
|
FC1=NC2C=CC=C(c3ccc4nc(C5=CC=CC6N=C(F)C(F)=NC56)oc4c3)C2N=C1F
|
C23H13F4N5O
| 0
| 6
| 4.7078
| 10
| 6
| 2
| 10
| 0
| 0
| 57.678309
|
N#CC(C#N)=C1C=COC(c2ccc3nc(C4=CC(=C(C#N)C#N)C=CO4)oc3c2)=C1
|
C23H9N5O3
| 0
| 8
| 4.28492
| 8
| 4
| 2
| 10
| 0
| 0
| 54.387137
|
O=C(O)c1cscc1-c1ccc2nc(-c3cscc3C(=O)O)oc2c1
|
C17H9NO5S2
| 2
| 6
| 4.6812
| 8
| 4
| 4
| 20
| 2
| 0
| 46.831137
|
O=C(O)c1ccsc1-c1ccc2nc(-c3sccc3C(=O)O)oc2c1
|
C17H9NO5S2
| 2
| 6
| 4.6812
| 8
| 4
| 4
| 20
| 2
| 0
| 46.831137
|
c1cc2ccn3c4ccc(-c5ccc6nc(-c7ccc8c(c7)sc7cccc9ccn8c97)oc6c5)cc4sc(c1)c23
|
C35H19N3OS2
| 0
| 6
| 9.9788
| 6
| 10
| 2
| 42
| 0
| 0
| 84.171067
|
c1ccc2c(c1)sc1cc(-c3ccc4nc(-c5cc6ccn7c8ccccc8sc(c5)c67)oc4c3)cc3ccn2c31
|
C35H19N3OS2
| 0
| 6
| 9.9788
| 6
| 10
| 2
| 42
| 0
| 0
| 84.171067
|
CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4ncc(-c5cncnn5)cn4)cc2C32OCCO2)C(=O)N(C)C1=O
|
C25H17N7O5S2
| 0
| 12
| 2.7807
| 14
| 7
| 3
| 22
| 0
| 0
| 72.845481
|
CC1(C)c2cc3c(cc2-c2sc(-c4nc5ccccc5o4)cc21)C(C)(C)c1cc(-c2nc4ccccc4o2)sc1-3
|
C34H24N2O2S2
| 0
| 6
| 10.0386
| 6
| 9
| 2
| 36
| 0
| 0
| 85.447032
|
CC1(C)c2cc3c(cc2-c2sc(-c4ccc5ncoc5c4)cc21)C(C)(C)c1cc(-c2ccc4ncoc4c2)sc1-3
|
C34H24N2O2S2
| 0
| 6
| 10.0386
| 6
| 9
| 2
| 36
| 0
| 0
| 85.447032
|
Cc1c(-c2ccc3nc(-c4cnc(-c5nc6ccc(-c7nc8ncccn8c7C)cc6o5)nc4)oc3c2)nc2ncccn12
|
C32H20N10O2
| 0
| 12
| 6.12924
| 12
| 9
| 4
| 46
| 0
| 0
| 82.25986
|
CC1(C)c2cc3c(cc2-c2sc(-c4ncccn4)cc21)C(C)(C)c1cc(-c2ncccn2)sc1-3
|
C28H22N4S2
| 0
| 6
| 7.3362
| 6
| 7
| 2
| 28
| 0
| 0
| 74.149446
|
CC1(C)c2cc3c(cc2-c2sc(-c4cncnc4)cc21)C(C)(C)c1cc(-c2cncnc2)sc1-3
|
C28H22N4S2
| 0
| 6
| 7.3362
| 6
| 7
| 2
| 28
| 0
| 0
| 74.149446
|
CN1C(=O)C(=Cc2nccc(C=Cc3sc4ccc(C#N)cc4c3-c3c(F)ccc4nsnc34)n2)C(=O)N(C)C1=O
|
C28H16FN7O3S2
| 0
| 10
| 4.97798
| 13
| 6
| 4
| 26
| 0
| 0
| 76.411688
|
CN1C(=O)C(=Cc2cocc2C(=O)c2ccc(-c3cocc3C(=O)c3cccs3)s2)C(=O)N(C)C1=O
|
C25H16N2O7S2
| 0
| 9
| 4.5584
| 11
| 5
| 6
| 20
| 0
| 0
| 68.282688
|
CN1C(=O)C(=Cc2ccsc2C(=O)c2cocc2-c2ccc(C(=O)c3ccoc3)s2)C(=O)N(C)C1=O
|
C25H16N2O7S2
| 0
| 9
| 4.5584
| 11
| 5
| 6
| 20
| 0
| 0
| 68.282688
|
CN1C(=O)C(=CC(=C(c2ccc(C(=O)O)cc2)c2ccnc(-c3ccncn3)n2)c2ccc(C(=O)O)cc2)C(=O)N(C)C1=O
|
C31H22N6O7
| 2
| 9
| 3.2659
| 13
| 5
| 7
| 24
| 2
| 0
| 81.443446
|
CN1C(=O)C(=Cc2nccc(-c3nccc(C(=Cc4ccc(C(=O)O)cc4)c4ccc(C(=O)O)cc4)n3)n2)C(=O)N(C)C1=O
|
C31H22N6O7
| 2
| 9
| 3.3527
| 13
| 5
| 7
| 24
| 2
| 0
| 81.443446
|
CN1C(=O)C(=Cc2noc(-c3nccc(-c4c(F)c(F)cc5nsnc45)n3)c2C(=O)O)C(=O)N(C)C1=O
|
C21H11F2N7O6S
| 1
| 11
| 2.2135
| 16
| 5
| 4
| 21
| 1
| 0
| 60.820723
|
CC1(C)c2cc3c(cc2-c2sc(-c4nocc4C(=O)O)cc21)C(C)(C)c1cc(-c2nocc2C(=O)O)sc1-3
|
C28H20N2O6S2
| 2
| 8
| 7.1286
| 10
| 7
| 4
| 26
| 2
| 0
| 75.42786
|
CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4ccc(C(=O)c5cocc5C#N)s4)cc2[Si]3(C)C)C(=O)N(C)C1=O
|
C27H19N3O5S3Si
| 0
| 9
| 4.47058
| 12
| 6
| 4
| 20
| 0
| 0
| 81.579067
|
CN1C(=O)C(=CC=Cc2ccnc(-c3cnc(C#N)nc3)n2)C(=O)N(C)C1=O
|
C18H13N7O3
| 0
| 8
| 0.79528
| 10
| 3
| 3
| 12
| 0
| 0
| 50.454309
|
CC1(C)c2cc3c(cc2-c2sc(-c4oncc4C(=O)O)cc21)C(C)(C)c1cc(-c2oncc2C(=O)O)sc1-3
|
C28H20N2O6S2
| 2
| 8
| 7.1286
| 10
| 7
| 4
| 26
| 2
| 0
| 75.42786
|
CC1(C)c2cc3c(cc2-c2sc(-c4cncnn4)cc21)C(C)(C)c1cc(-c2cncnn2)sc1-3
|
C26H20N6S2
| 0
| 8
| 6.1262
| 8
| 7
| 2
| 28
| 0
| 0
| 71.49586
|
CC1(C)c2cc3c(cc2-c2sc(-c4nccnn4)cc21)C(C)(C)c1cc(-c2nccnn2)sc1-3
|
C26H20N6S2
| 0
| 8
| 6.1262
| 8
| 7
| 2
| 28
| 0
| 0
| 71.49586
|
CC1(C)c2cc3c(cc2-c2sc(-c4ncncn4)cc21)C(C)(C)c1cc(-c2ncncn2)sc1-3
|
C26H20N6S2
| 0
| 8
| 6.1262
| 8
| 7
| 2
| 28
| 0
| 0
| 71.49586
|
CC1(C)c2cc3c(cc2-c2sc(-c4c(C#N)csc4C#N)cc21)C(C)(C)c1cc(-c2c(C#N)csc2C#N)sc1-3
|
C32H18N4S4
| 0
| 8
| 9.36592
| 8
| 7
| 2
| 26
| 0
| 0
| 84.322274
|
CN1C(=O)C(=Cc2nccc(-c3cnc(-c4sccc4C(=O)O)nc3)n2)C(=O)N(C)C1=O
|
C20H14N6O5S
| 1
| 9
| 1.7941
| 12
| 4
| 4
| 17
| 1
| 0
| 58.045102
|
CC1(C)c2cc3c(cc2-c2sc(-c4sc(C#N)cc4C#N)cc21)C(C)(C)c1cc(-c2sc(C#N)cc2C#N)sc1-3
|
C32H18N4S4
| 0
| 8
| 9.36592
| 8
| 7
| 2
| 26
| 0
| 0
| 84.322274
|
CN1C(=O)C(=Cc2ncc(-c3ccc(C(=O)c4cocc4-c4sccc4C(=O)O)s3)nn2)C(=O)N(C)C1=O
|
C24H15N5O7S2
| 1
| 11
| 3.2846
| 14
| 5
| 6
| 21
| 1
| 0
| 69.155895
|
CN1C(=O)C(=Cc2csc(-c3cocc3C(=O)c3ccc(-c4cncnn4)s3)c2C(=O)O)C(=O)N(C)C1=O
|
C24H15N5O7S2
| 1
| 11
| 3.2846
| 14
| 5
| 6
| 21
| 1
| 0
| 69.155895
|
CC1(C)c2cc3c(cc2-c2sc(C=Cc4ccncn4)cc21)C(C)(C)c1cc(C=Cc2ccncn2)sc1-3
|
C32H26N4S2
| 0
| 6
| 8.343
| 6
| 7
| 4
| 28
| 0
| 0
| 83.856618
|
C=Cc1ccnc(-c2cc3c(s2)-c2cc4c(cc2C3(C)C)-c2sc(-c3nccc(C=C)n3)cc2C4(C)C)n1
|
C32H26N4S2
| 0
| 6
| 8.6222
| 6
| 7
| 4
| 28
| 0
| 0
| 83.856618
|
CN1C(=O)C(=Cc2ccc3c(c2)sc2cc(-c4ncc(-c5ncccn5)cn4)cc4ccn3c42)C(=O)N(C)C1=O
|
C29H19N7O3S
| 0
| 9
| 4.4429
| 11
| 7
| 3
| 28
| 0
| 0
| 76.715067
|
CN1C(=O)C(=Cc2sc(C#N)c(-c3ncnc(C4=CC(=C(C#N)C#N)C=CS4)n3)c2C#N)C(=O)N(C)C1=O
|
C24H11N9O3S2
| 0
| 12
| 2.72242
| 14
| 4
| 3
| 11
| 0
| 0
| 67.680723
|
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3ncnc(-c4c(C#N)csc4C#N)n3)S2)C(=O)N(C)C1=O
|
C24H11N9O3S2
| 0
| 12
| 2.63562
| 14
| 4
| 3
| 11
| 0
| 0
| 67.680723
|
CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4ncc(-c5cncnn5)cn4)cc2C3=C(C#N)C#N)C(=O)N(C)C1=O
|
C26H13N9O3S2
| 0
| 12
| 3.38186
| 14
| 6
| 3
| 22
| 0
| 0
| 72.534309
|
CN1C(=O)C(=Cc2ncc(-c3cnc(-c4cc5c(s4)-c4sccc4C5=C(C#N)C#N)nc3)nn2)C(=O)N(C)C1=O
|
C26H13N9O3S2
| 0
| 12
| 3.38186
| 14
| 6
| 3
| 22
| 0
| 0
| 72.534309
|
CC1(C)c2cc3c(cc2-c2sc(-c4ccncn4)cc21)C(C)(C)c1cc(-c2ccncn2)sc1-3
|
C28H22N4S2
| 0
| 6
| 7.3362
| 6
| 7
| 2
| 28
| 0
| 0
| 74.149446
|
CN1C(=O)C(=Cc2c(C#N)sc(C3=C4C(=O)N(C)C(C(=O)O)=C4C(=O)N3C)c2C#N)C(=O)N(C)C1=O
|
C22H14N6O7S
| 1
| 9
| -0.08094
| 14
| 4
| 3
| 5
| 1
| 0
| 63.169102
|
CN1C(=O)C(=Cc2ncc(-c3ncc(-c4sccc4C(=O)O)cn3)nn2)C(=O)N(C)C1=O
|
C19H13N7O5S
| 1
| 10
| 1.1891
| 13
| 4
| 4
| 17
| 1
| 0
| 56.718309
|
CN1C(=O)C(=Cc2csc(-c3cnc(-c4cncnn4)nc3)c2C(=O)O)C(=O)N(C)C1=O
|
C19H13N7O5S
| 1
| 10
| 1.1891
| 13
| 4
| 4
| 17
| 1
| 0
| 56.718309
|
CN1C(=O)C(=Cc2sc(C#N)c(-c3ncnc(-c4ccncn4)n3)c2C#N)C(=O)N(C)C1=O
|
C20H11N9O3S
| 0
| 11
| 1.23426
| 13
| 4
| 3
| 17
| 0
| 0
| 57.740723
|
CN1C(=O)C(=Cc2nccc(-c3ncnc(-c4c(C#N)csc4C#N)n3)n2)C(=O)N(C)C1=O
|
C20H11N9O3S
| 0
| 11
| 1.23426
| 13
| 4
| 3
| 17
| 0
| 0
| 57.740723
|
CN1C(=O)C(=Cc2sc3sc4sc(-c5ccnc(-c6nocc6C(=O)O)n5)c(C#N)c4c3c2C#N)C(=O)N(C)C1=O
|
C25H11N7O6S3
| 1
| 13
| 4.16486
| 16
| 6
| 4
| 24
| 1
| 0
| 72.546723
|
CC1(C)c2cc3c(cc2-c2sc(-c4cscc4C(=O)O)cc21)C(C)(C)c1cc(-c2cscc2C(=O)O)sc1-3
|
C30H22O4S4
| 2
| 6
| 9.2756
| 8
| 7
| 4
| 26
| 2
| 0
| 82.277446
|
CN1C(=O)C(=Cc2ccsc2C(=O)c2cocc2-c2cocc2C(=O)c2ccc(-c3nccnn3)s2)C(=O)N(C)C1=O
|
C28H17N5O7S2
| 0
| 12
| 4.4104
| 14
| 6
| 7
| 26
| 0
| 0
| 77.529481
|
CC1(C)c2cc3c(cc2-c2sc(-c4sccc4C(=O)O)cc21)C(C)(C)c1cc(-c2sccc2C(=O)O)sc1-3
|
C30H22O4S4
| 2
| 6
| 9.2756
| 8
| 7
| 4
| 26
| 2
| 0
| 82.277446
|
CN1C(=O)C(=Cc2cc(F)c(-c3ncnc(-c4c(F)c(F)cc(F)c4F)n3)c3nsnc23)C(=O)N(C)C1=O
|
C22H10F5N7O3S
| 0
| 9
| 3.3396
| 16
| 5
| 3
| 22
| 0
| 0
| 61.17893
|
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