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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C(O)c1conc1C=c1ccc(=c2ccc(=Cc3nocc3C(=O)O)s2)s1 | C18H10N2O6S2 | 2 | 8 | 2.12658 | 10 | 4 | 4 | 20 | 2 | 0 | 51.15993 |
O=C(O)c1cnoc1C=c1ccc(=c2ccc(=Cc3oncc3C(=O)O)s2)s1 | C18H10N2O6S2 | 2 | 8 | 2.12658 | 10 | 4 | 4 | 20 | 2 | 0 | 51.15993 |
C(c1cncnn1)=c1ccc(=c2ccc(=Cc3cncnn3)s2)s1 | C16H10N6S2 | 0 | 8 | 1.12418 | 8 | 4 | 2 | 22 | 0 | 0 | 47.22793 |
C(c1nccnn1)=c1ccc(=c2ccc(=Cc3nccnn3)s2)s1 | C16H10N6S2 | 0 | 8 | 1.12418 | 8 | 4 | 2 | 22 | 0 | 0 | 47.22793 |
CN1C(=O)C(=Cc2c(C#N)sc(-c3nccc(-c4occc4C(=O)c4cccs4)n3)c2C#N)C(=O)N(C)C1=O | C26H14N6O5S2 | 0 | 11 | 3.93476 | 13 | 5 | 5 | 21 | 0 | 0 | 71.505102 |
C(=c1ccc(=c2ccc(=C[SiH]3c4ccsc4-c4sccc43)s2)s1)[SiH]1c2ccsc2-c2sccc21 | C26H16S6Si2 | 0 | 6 | 4.02578 | 8 | 8 | 2 | 30 | 0 | 0 | 84.588688 |
CN1C(=O)C(=Cc2nccc(-c3cnc(-c4oncc4C(=O)O)nc3)n2)C(=O)N(C)C1=O | C19H13N7O6 | 1 | 10 | 0.7206 | 13 | 4 | 4 | 17 | 1 | 0 | 54.620309 |
C(c1scc2c1SCCS2)=c1ccc(=c2ccc(=Cc3scc4c3SCCS4)s2)s1 | C22H16S8 | 0 | 8 | 7.27278 | 8 | 6 | 2 | 20 | 0 | 0 | 72.588688 |
Fc1cc(C=c2ccc(=c3ccc(=Cc4cc(F)cc5nsnc45)s3)s2)c2nsnc2c1 | C22H10F2N4S4 | 0 | 8 | 5.04178 | 10 | 6 | 2 | 30 | 0 | 0 | 62.50193 |
Fc1ccc2nsnc2c1C=c1ccc(=c2ccc(=Cc3c(F)ccc4nsnc34)s2)s1 | C22H10F2N4S4 | 0 | 8 | 5.04178 | 10 | 6 | 2 | 30 | 0 | 0 | 62.50193 |
Fc1ncc2nsnc2c1C=c1ccc(=c2ccc(=Cc3c(F)ncc4nsnc34)s2)s1 | C20H8F2N6S4 | 0 | 10 | 3.83178 | 12 | 6 | 2 | 30 | 0 | 0 | 59.848344 |
Fc1cc2nsnc2c(C=c2ccc(=c3ccc(=Cc4nc(F)cc5nsnc45)s3)s2)n1 | C20H8F2N6S4 | 0 | 10 | 3.83178 | 12 | 6 | 2 | 30 | 0 | 0 | 59.848344 |
C(c1ncncn1)=c1ccc(=c2ccc(=Cc3ncncn3)s2)s1 | C16H10N6S2 | 0 | 8 | 1.12418 | 8 | 4 | 2 | 22 | 0 | 0 | 47.22793 |
Fc1cc(F)c(F)c(C=c2ccc(=c3ccc(=Cc4c(F)c(F)cc(F)c4F)s3)s2)c1F | C22H8F8S2 | 0 | 2 | 5.86698 | 10 | 4 | 2 | 22 | 0 | 0 | 54.310344 |
N#Cc1csc(C#N)c1C=c1ccc(=c2ccc(=Cc3c(C#N)csc3C#N)s2)s1 | C22H8N4S4 | 0 | 8 | 4.3639 | 8 | 4 | 2 | 20 | 0 | 0 | 60.054344 |
N#Cc1cc(C#N)c(C=c2ccc(=c3ccc(=Cc4sc(C#N)cc4C#N)s3)s2)s1 | C22H8N4S4 | 0 | 8 | 4.3639 | 8 | 4 | 2 | 20 | 0 | 0 | 60.054344 |
CN1C(=O)C(=Cc2c(F)c(F)c(-c3cnc(-c4oncc4C(=O)O)nc3)c3nsnc23)C(=O)N(C)C1=O | C21H11F2N7O6S | 1 | 11 | 2.2135 | 16 | 5 | 4 | 21 | 1 | 0 | 60.820723 |
Cc1nc2csc(C=c3ccc(=c4ccc(=Cc5scc6nc(C)c(C)nc56)s4)s3)c2nc1C | C26H20N4S4 | 0 | 8 | 5.99726 | 8 | 6 | 2 | 30 | 0 | 0 | 75.09586 |
CN1C(=O)C(=Cc2occc2C(=O)c2ccc(-c3cnc(-c4nccnn4)nc3)s2)C(=O)N(C)C1=O | C23H15N7O5S | 0 | 11 | 2.3149 | 13 | 5 | 5 | 22 | 0 | 0 | 65.091895 |
CN1C(=O)C(=Cc2cnc(-c3ncc(-c4ccc(C(=O)c5ccoc5)s4)cn3)nn2)C(=O)N(C)C1=O | C23H15N7O5S | 0 | 11 | 2.3149 | 13 | 5 | 5 | 22 | 0 | 0 | 65.091895 |
N#CC(C#N)=C1C=CSC(C=c2ccc(=c3ccc(=CC4=CC(=C(C#N)C#N)C=CS4)s3)s2)=C1 | C26H12N4S4 | 0 | 8 | 5.6339 | 8 | 4 | 2 | 10 | 0 | 0 | 69.761516 |
CN1C(=O)C(=Cc2sc3ccc(C#N)cc3c2-c2cc3cc4c(F)c(F)sc4nc3s2)C(=O)N(C)C1=O | C25H12F2N4O3S3 | 0 | 8 | 5.97638 | 12 | 6 | 2 | 24 | 0 | 0 | 68.621516 |
CN1C(=O)C(=Cc2c3cc(-c4csc5ccc(C#N)cc45)sc3nc3sc(F)c(F)c23)C(=O)N(C)C1=O | C25H12F2N4O3S3 | 0 | 8 | 5.97638 | 12 | 6 | 2 | 24 | 0 | 0 | 68.621516 |
C(=Cc1ccncn1)C=c1ccc(=c2ccc(=CC=Cc3ccncn3)s2)s1 | C22H16N4S2 | 0 | 6 | 3.66438 | 6 | 4 | 4 | 22 | 0 | 0 | 59.588688 |
CN1C(=O)C(=Cc2ncc(-c3cnc(-c4scc5c4OCCS5)nc3)nn2)C(=O)N(C)C1=O | C20H15N7O4S2 | 0 | 11 | 1.9754 | 13 | 5 | 3 | 17 | 0 | 0 | 61.909895 |
C=Cc1ccnc(C=c2ccc(=c3ccc(=Cc4nccc(C=C)n4)s3)s2)n1 | C22H16N4S2 | 0 | 6 | 3.62018 | 6 | 4 | 4 | 22 | 0 | 0 | 59.588688 |
CN1C(=O)C(=CC2=C3OCCOC3=C(c3ncnc(-c4sccc4C(=O)O)n3)[Si]2(C)C)C(=O)N(C)C1=O | C23H21N5O7SSi | 1 | 10 | 2.0875 | 14 | 5 | 4 | 11 | 1 | 0 | 73.876653 |
CN1C(=O)C(=Cc2nc3ccc(-c4sc5ccc(C#N)cc5c4-c4cc(F)cc5nsnc45)cc3o2)C(=O)N(C)C1=O | C29H15FN6O4S2 | 0 | 10 | 5.82578 | 13 | 7 | 3 | 30 | 0 | 0 | 77.206895 |
CN1C(=O)C(=Cc2c(F)cc(-c3c(-c4ccc5ncoc5c4)sc4ccc(C#N)cc34)c3nsnc23)C(=O)N(C)C1=O | C29H15FN6O4S2 | 0 | 10 | 5.82578 | 13 | 7 | 3 | 30 | 0 | 0 | 77.206895 |
O=C(c1ccoc1)c1sccc1C=c1ccc(=c2ccc(=Cc3ccsc3C(=O)c3ccoc3)s2)s1 | C28H16O4S4 | 0 | 8 | 6.52518 | 8 | 6 | 6 | 30 | 0 | 0 | 74.756688 |
CN1C(=O)C(=Cc2c3cc(-c4cncnc4)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(=Cc2c3c(c(-c4nccc(C(F)(F)F)n4)c4cscc24)N=S=N3)C(=O)N(C)C1=O | C20H11F3N6O3S2 | 0 | 8 | 4.5373 | 14 | 5 | 2 | 16 | 0 | 0 | 59.011723 |
CN1C(=O)C(=Cc2ccc3c(c2)N(C)C(=O)C3=C2C(=O)N(C)c3cc(-c4ncnc(C(=O)O)n4)ccc32)C(=O)N(C)C1=O | C29H21N7O7 | 1 | 9 | 1.5342 | 14 | 6 | 3 | 18 | 1 | 0 | 78.356653 |
O=C(c1cccs1)c1cocc1C=c1ccc(=c2ccc(=Cc3cocc3C(=O)c3cccs3)s2)s1 | C28H16O4S4 | 0 | 8 | 6.52518 | 8 | 6 | 6 | 30 | 0 | 0 | 74.756688 |
C(c1scc2c1SCCO2)=c1ccc(=c2ccc(=Cc3scc4c3SCCO4)s2)s1 | C22H16O2S6 | 0 | 8 | 5.84618 | 8 | 6 | 2 | 20 | 0 | 0 | 68.392688 |
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3ccc(C(=O)c4ccoc4)s3)O2)C(=O)N(C)C1=O | C24H14N4O6S | 0 | 9 | 3.14766 | 11 | 4 | 4 | 10 | 0 | 0 | 63.687102 |
CN1C(=O)C(=Cc2cc3c(-c4ccnc(C5=CC(=C(C#N)C#N)C=CO5)n4)c4c(F)c(F)sc4nc3s2)C(=O)N(C)C1=O | C28H13F2N7O4S2 | 0 | 11 | 4.90856 | 15 | 6 | 3 | 20 | 0 | 0 | 75.770309 |
C(c1scc2c1OCCS2)=c1ccc(=c2ccc(=Cc3scc4c3OCCS4)s2)s1 | C22H16O2S6 | 0 | 8 | 5.84618 | 8 | 6 | 2 | 20 | 0 | 0 | 68.392688 |
CN1C(=O)C(=Cc2ncc(-c3cc4c(s3)-c3sccc3[Si]4(c3ccccc3)c3ccccc3)cn2)C(=O)N(C)C1=O | C31H22N4O3S2Si | 0 | 7 | 3.0582 | 10 | 7 | 4 | 28 | 0 | 0 | 87.215446 |
CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4cncnc4)cc2[Si]3(c2ccccc2)c2ccccc2)C(=O)N(C)C1=O | C31H22N4O3S2Si | 0 | 7 | 3.0582 | 10 | 7 | 4 | 28 | 0 | 0 | 87.215446 |
C(c1c2c(cc3cscc13)N=S=N2)=c1ccc(=c2ccc(=Cc3c4c(cc5cscc35)N=S=N4)s2)s1 | C26H12N4S6 | 0 | 8 | 8.63638 | 10 | 8 | 2 | 30 | 0 | 0 | 75.561516 |
CN1C(=O)C(=Cc2ccnc(C3=C4C(=O)N(C)C(C=Cc5ccncn5)=C4C(=O)N3C)n2)C(=O)N(C)C1=O | C25H20N8O5 | 0 | 9 | 0.323 | 13 | 5 | 4 | 12 | 0 | 0 | 70.14586 |
C(c1ccncn1)=c1ccc(=c2ccc(=Cc3ccncn3)s2)s1 | C18H12N4S2 | 0 | 6 | 2.33418 | 6 | 4 | 2 | 22 | 0 | 0 | 49.881516 |
C(=C(C=c1ccc(=c2ccc(=CC(=Cc3cccs3)c3cccs3)s2)s1)c1cccs1)c1cccs1 | C30H20S6 | 0 | 6 | 9.38518 | 6 | 6 | 6 | 30 | 0 | 0 | 83.53586 |
Fc1cc2nsnc2c(C=c2ccc(=c3ccc(=Cc4c(F)c(F)cc5nsnc45)s3)s2)c1F | C22H8F4N4S4 | 0 | 8 | 5.31998 | 12 | 6 | 2 | 30 | 0 | 0 | 62.282344 |
CN1C(=O)C(=Cc2onc(C3=C4C(=O)N(C)C(C(=O)O)=C4C(=O)N3C)c2C(=O)O)C(=O)N(C)C1=O | C20H15N5O10 | 2 | 9 | -1.1996 | 15 | 4 | 4 | 5 | 2 | 0 | 58.721895 |
FC1=NC2C=CC=C(C=c3ccc(=c4ccc(=CC5=CC=CC6N=C(F)C(F)=NC56)s4)s3)C2N=C1F | C26H16F4N4S2 | 0 | 6 | 4.62358 | 10 | 6 | 2 | 10 | 0 | 0 | 68.856688 |
N#CC(C#N)=C1C=COC(C=c2ccc(=c3ccc(=CC4=CC(=C(C#N)C#N)C=CO4)s3)s2)=C1 | C26H12N4O2S2 | 0 | 8 | 4.2007 | 8 | 4 | 2 | 10 | 0 | 0 | 65.565516 |
O=C(O)c1cscc1C=c1ccc(=c2ccc(=Cc3cscc3C(=O)O)s2)s1 | C20H12O4S4 | 2 | 6 | 4.27358 | 8 | 4 | 4 | 20 | 2 | 0 | 58.009516 |
CN1C(=O)C(=Cc2onc(-c3cnc(-c4cc5ccn6c7ccccc7sc(c4)c56)nc3)c2C(=O)O)C(=O)N(C)C1=O | C29H18N6O6S | 1 | 10 | 4.3391 | 13 | 7 | 4 | 27 | 1 | 0 | 77.354274 |
CN1C(=O)C(=Cc2ccc3c(c2)sc2cc(-c4ncc(-c5nocc5C(=O)O)cn4)cc4ccn3c42)C(=O)N(C)C1=O | C29H18N6O6S | 1 | 10 | 4.3391 | 13 | 7 | 4 | 27 | 1 | 0 | 77.354274 |
O=C(O)c1ccsc1C=c1ccc(=c2ccc(=Cc3sccc3C(=O)O)s2)s1 | C20H12O4S4 | 2 | 6 | 4.27358 | 8 | 4 | 4 | 20 | 2 | 0 | 58.009516 |
CN1C(=O)C(=Cc2c(F)c(F)c(-c3sc4ccc(C#N)cc4c3-c3ccncn3)c(F)c2F)C(=O)N(C)C1=O | C26H13F4N5O3S | 0 | 7 | 4.88718 | 13 | 5 | 3 | 22 | 0 | 0 | 67.462309 |
CN1C(=O)C(=Cc2nccc(-c3c(-c4c(F)c(F)cc(F)c4F)sc4ccc(C#N)cc34)n2)C(=O)N(C)C1=O | C26H13F4N5O3S | 0 | 7 | 4.88718 | 13 | 5 | 3 | 22 | 0 | 0 | 67.462309 |
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3cnc(C4=CC=CC5N=C(F)C(F)=NC45)nc3)S2)C(=O)N(C)C1=O | C27H16F2N8O3S | 0 | 10 | 3.20876 | 14 | 5 | 3 | 6 | 0 | 0 | 73.408688 |
CN1C(=O)C(=CC2=CC=C(c3ncc(C4=CC(=C(C#N)C#N)C=CS4)cn3)C3N=C(F)C(F)=NC23)C(=O)N(C)C1=O | C27H16F2N8O3S | 0 | 10 | 3.20876 | 14 | 5 | 3 | 6 | 0 | 0 | 73.408688 |
CN1C(=O)C(=Cc2scc(-c3ccnc(-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)C(=Cc2ccc3c(c2)sc2cc(-c4nccc(-c5cscc5C(=O)O)n4)cc4ccn3c42)C(=O)N(C)C1=O | C30H19N5O5S2 | 1 | 9 | 5.4126 | 12 | 7 | 4 | 27 | 1 | 0 | 80.779067 |
CN1C(=O)C(=Cc2sc(C#N)c(-c3ncnc(C4=CC(=C(C#N)C#N)C=CO4)n3)c2C#N)C(=O)N(C)C1=O | C24H11N9O4S | 0 | 12 | 2.00582 | 14 | 4 | 3 | 11 | 0 | 0 | 65.582723 |
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3ncnc(-c4c(C#N)csc4C#N)n3)O2)C(=O)N(C)C1=O | C24H11N9O4S | 0 | 12 | 1.91902 | 14 | 4 | 3 | 11 | 0 | 0 | 65.582723 |
CN1C(=O)C(=Cc2nccc(C=Cc3ccnc(C4=CC=CC5N=C(F)C(F)=NC45)n3)n2)C(=O)N(C)C1=O | C25H18F2N8O3 | 0 | 9 | 2.3108 | 13 | 5 | 4 | 12 | 0 | 0 | 68.322274 |
CN1C(=O)C(=CC2=CC=C(c3nccc(C=Cc4ccncn4)n3)C3N=C(F)C(F)=NC23)C(=O)N(C)C1=O | C25H18F2N8O3 | 0 | 9 | 2.224 | 13 | 5 | 4 | 12 | 0 | 0 | 68.322274 |
CN1C(=O)C(=Cc2c(F)cc(-c3cnc(-c4sccc4C(=O)O)nc3)c3nsnc23)C(=O)N(C)C1=O | C22H13FN6O5S2 | 1 | 10 | 3.1479 | 14 | 5 | 4 | 21 | 1 | 0 | 64.355309 |
c1ccc(C2(c3ccccc3)c3cc4c(cc3-c3sccc32)C(c2cncnn2)(c2cncnn2)c2ccsc2-4)cc1 | C34H20N6S2 | 0 | 8 | 6.9058 | 8 | 9 | 4 | 40 | 0 | 0 | 85.57586 |
c1ccc(C2(c3ccccc3)c3cc4c(cc3-c3sccc32)C(c2nccnn2)(c2nccnn2)c2ccsc2-4)cc1 | C34H20N6S2 | 0 | 8 | 6.9058 | 8 | 9 | 4 | 40 | 0 | 0 | 85.57586 |
CN1C(=O)C(=Cc2sc3sc4sc(-c5ccc(C(=O)c6ccoc6)s5)c(C#N)c4c3c2C#N)C(=O)N(C)C1=O | C26H12N4O5S4 | 0 | 11 | 5.90716 | 13 | 6 | 4 | 23 | 0 | 0 | 73.771516 |
CN1C(=O)C(=C[Si]2(c3sc4ccc(C#N)cc4c3C(F)(F)F)C=C3OCCOC3=C2)C(=O)N(C)C1=O | C23H16F3N3O5SSi | 0 | 7 | 2.87018 | 13 | 5 | 2 | 10 | 0 | 0 | 68.409688 |
CN1C(=O)C(=Cc2sc(-c3cnc(-c4sc(C#N)cc4C#N)nc3)c3c2SCCS3)C(=O)N(C)C1=O | C23H14N6O3S4 | 0 | 11 | 4.30856 | 13 | 5 | 3 | 16 | 0 | 0 | 70.421102 |
CN1C(=O)C(=Cc2c(C#N)sc(-c3ncc(-c4scc5c4SCCS5)cn3)c2C#N)C(=O)N(C)C1=O | C23H14N6O3S4 | 0 | 11 | 4.30856 | 13 | 5 | 3 | 16 | 0 | 0 | 70.421102 |
c1ccc(C2(c3ccccc3)c3cc4c(cc3-c3sccc32)C(c2ccncn2)(c2ccncn2)c2ccsc2-4)cc1 | C36H22N4S2 | 0 | 6 | 8.1158 | 6 | 9 | 4 | 40 | 0 | 0 | 88.229446 |
CN1C(=O)C(=Cc2nccc(C=Cc3ccnc(-c4c5c(cc6cscc46)N=S=N5)n3)n2)C(=O)N(C)C1=O | C25H16N8O3S2 | 0 | 10 | 4.4789 | 13 | 6 | 4 | 22 | 0 | 0 | 71.674688 |
CN1C(=O)C(=Cc2c3c(c(-c4nccc(C=Cc5ccncn5)n4)c4cscc24)N=S=N3)C(=O)N(C)C1=O | C25H16N8O3S2 | 0 | 10 | 4.4789 | 13 | 6 | 4 | 22 | 0 | 0 | 71.674688 |
CN1C(=O)C(=Cc2ccc(C(=O)c3ccoc3-c3ncnc(C(F)(F)F)n3)s2)C(=O)N(C)C1=O | C20H12F3N5O5S | 0 | 9 | 2.8767 | 14 | 4 | 4 | 16 | 0 | 0 | 57.282516 |
CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4nccc(-c5cncnn5)n4)cc2[Si]3(C)C)C(=O)N(C)C1=O | C24H19N7O3S2Si | 0 | 10 | 2.3554 | 13 | 6 | 3 | 22 | 0 | 0 | 76.195067 |
O=C(O)c1c(-c2nc3ccccc3o2)noc1-c1nc2ccccc2o1 | C18H9N3O5 | 1 | 7 | 3.9892 | 8 | 5 | 3 | 25 | 1 | 0 | 44.991137 |
O=C(O)c1c(-c2ccc3ncoc3c2)noc1-c1ccc2ncoc2c1 | C18H9N3O5 | 1 | 7 | 3.9892 | 8 | 5 | 3 | 25 | 1 | 0 | 44.991137 |
C[Si]1(C)C=C2OCCOC2=C1c1noc(C2=C3OCCOC3=C[Si]2(C)C)c1C(=O)O | C20H23NO7Si2 | 1 | 7 | 3.2572 | 10 | 5 | 3 | 5 | 1 | 0 | 68.010239 |
N#Cc1ccc2sc(-c3noc(-c4cc5cc(C#N)ccc5s4)c3C(=O)O)cc2c1 | C22H9N3O3S2 | 1 | 7 | 5.87956 | 8 | 5 | 3 | 25 | 1 | 0 | 56.227137 |
CN1C(=O)C(=Cc2cnc(-c3ccnc(-c4sc5c(sc6c(F)csc65)c4F)n3)nn2)C(=O)N(C)C1=O | C22H11F2N7O3S3 | 0 | 11 | 4.1985 | 15 | 6 | 3 | 25 | 0 | 0 | 65.974723 |
CN1C(=O)C(=Cc2sc3c(sc4c(F)c(-c5nccc(-c6nccnn6)n5)sc43)c2F)C(=O)N(C)C1=O | C22H11F2N7O3S3 | 0 | 11 | 4.1985 | 15 | 6 | 3 | 25 | 0 | 0 | 65.974723 |
N#Cc1ccc2scc(-c3noc(-c4csc5ccc(C#N)cc45)c3C(=O)O)c2c1 | C22H9N3O3S2 | 1 | 7 | 5.87956 | 8 | 5 | 3 | 25 | 1 | 0 | 56.227137 |
O=C(O)c1c(-c2ncccn2)noc1-c1ncccn1 | C12H7N5O3 | 1 | 7 | 1.2868 | 8 | 3 | 3 | 17 | 1 | 0 | 33.693551 |
C[Si]1(C)c2ccsc2-c2sc(-c3noc(-c4cc5c(s4)-c4sccc4[Si]5(C)C)c3C(=O)O)cc21 | C24H19NO3S4Si2 | 1 | 7 | 5.5588 | 10 | 7 | 3 | 25 | 1 | 0 | 80.775067 |
O=C(c1ccoc1)c1ccc(-c2noc(-c3ccc(C(=O)c4ccoc4)s3)c2C(=O)O)s1 | C22H11NO7S2 | 1 | 9 | 5.4778 | 10 | 5 | 7 | 25 | 1 | 0 | 58.568723 |
O=C(c1cccs1)c1ccoc1-c1noc(-c2occc2C(=O)c2cccs2)c1C(=O)O | C22H11NO7S2 | 1 | 9 | 5.4778 | 10 | 5 | 7 | 25 | 1 | 0 | 58.568723 |
CN1C=C2C(=O)N(C)C(c3noc(C4=C5C(=O)N(C)C=C5C(=O)N4C)c3C(=O)O)=C2C1=O | C20H15N5O7 | 1 | 7 | -0.5492 | 12 | 5 | 3 | 5 | 1 | 0 | 56.315895 |
CN1C(=O)C(=C[Si]2(c3ccnc(-c4cscc4C(=O)O)n3)C=C3OCCOC3=C2)C(=O)N(C)C1=O | C22H18N4O7SSi | 1 | 9 | 0.9817 | 13 | 5 | 4 | 11 | 1 | 0 | 69.016274 |
CN1C(=O)C(=Cc2scc(-c3nccc([SiH]4C=C5OCCOC5=C4)n3)c2C(=O)O)C(=O)N(C)C1=O | C22H18N4O7SSi | 1 | 9 | 0.6778 | 13 | 5 | 4 | 11 | 1 | 0 | 69.016274 |
N#CC(C#N)=C1c2ccsc2-c2sc(-c3noc(-c4cc5c(s4)-c4sccc4C5=C(C#N)C#N)c3C(=O)O)cc21 | C28H7N5O3S4 | 1 | 11 | 7.61172 | 12 | 7 | 3 | 25 | 1 | 0 | 73.453551 |
C=c1ccc(=c2ccc(=Cc3noc(C=c4ccc(=c5ccc(=C)s5)s4)c3C(=O)O)s2)s1 | C24H15NO3S4 | 1 | 7 | 3.67096 | 8 | 5 | 3 | 25 | 1 | 0 | 67.347895 |
O=C(O)c1conc1-c1noc(-c2nocc2C(=O)O)c1C(=O)O | C12H5N3O9 | 3 | 9 | 1.0792 | 12 | 3 | 5 | 15 | 3 | 0 | 34.971965 |
CN1C(=O)C(=CC2=CC=C(c3nccc(-c4scc5c4OCCS5)n3)C3N=C(F)C(F)=NC23)C(=O)N(C)C1=O | C25H18F2N6O4S2 | 0 | 10 | 3.4766 | 14 | 6 | 3 | 11 | 0 | 0 | 72.724274 |
O=C(O)c1cnoc1-c1noc(-c2oncc2C(=O)O)c1C(=O)O | C12H5N3O9 | 3 | 9 | 1.0792 | 12 | 3 | 5 | 15 | 3 | 0 | 34.971965 |
O=C(O)c1c(-c2cncnn2)noc1-c1cncnn1 | C10H5N7O3 | 1 | 9 | 0.0768 | 10 | 3 | 3 | 17 | 1 | 0 | 31.039965 |
O=C(O)c1c(-c2nccnn2)noc1-c1nccnn1 | C10H5N7O3 | 1 | 9 | 0.0768 | 10 | 3 | 3 | 17 | 1 | 0 | 31.039965 |
O=C(O)c1c([SiH]2c3ccsc3-c3sccc32)noc1[SiH]1c2ccsc2-c2sccc21 | C20H11NO3S4Si2 | 1 | 7 | 1.0766 | 10 | 7 | 3 | 25 | 1 | 0 | 68.400723 |
CN1C(=O)C(=Cc2cnc(-c3cnc(-c4ncccn4)nc3)nn2)C(=O)N(C)C1=O | C18H13N9O3 | 0 | 10 | 0.2194 | 12 | 4 | 3 | 18 | 0 | 0 | 52.654309 |
CN1C(=O)C(=Cc2ccnc(-c3ncc(-c4nccnn4)cn3)n2)C(=O)N(C)C1=O | C18H13N9O3 | 0 | 10 | 0.2194 | 12 | 4 | 3 | 18 | 0 | 0 | 52.654309 |
O=C(O)c1c(-c2scc3c2SCCS3)noc1-c1scc2c1SCCS2 | C16H11NO3S6 | 1 | 9 | 6.2254 | 10 | 5 | 3 | 15 | 1 | 0 | 56.400723 |
Cc1nc2c(C=C3C(=O)N(C)C(=O)N(C)C3=O)sc(-c3ccc(C(=O)c4cocc4-c4cncnn4)s3)c2nc1C | C27H19N7O5S2 | 0 | 12 | 4.14644 | 14 | 6 | 5 | 26 | 0 | 0 | 77.699067 |
Subsets and Splits