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(=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
|
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