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
⌀ |
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Fc1csc2c1sc1c(F)c(-c3cnc(-c4sc5c(sc6c(F)csc65)c4F)nn3)sc12 | C19H3F4N3S6 | 0 | 9 | 8.7438 | 13 | 7 | 2 | 32 | 0 | 0 | 58.368379 |
c1nc(-c2scc3c2SCCO3)nnc1-c1scc2c1SCCO2 | C15H11N3O2S4 | 0 | 9 | 4.2976 | 9 | 5 | 2 | 16 | 0 | 0 | 50.238723 |
c1nc(-c2scc3c2OCCS3)nnc1-c1scc2c1OCCS2 | C15H11N3O2S4 | 0 | 9 | 4.2976 | 9 | 5 | 2 | 16 | 0 | 0 | 50.238723 |
c1nc(-c2c3c(cc4cscc24)N=S=N3)nnc1-c1c2c(cc3cscc13)N=S=N2 | C19H7N7S4 | 0 | 9 | 7.0878 | 11 | 7 | 2 | 26 | 0 | 0 | 57.407551 |
c1cc(-c2cnc(-c3ccncn3)nn2)ncn1 | C11H7N7 | 0 | 7 | 0.7856 | 7 | 3 | 2 | 18 | 0 | 0 | 31.727551 |
C=Cc1ccnc(-c2c(-c3sc(C=C4C(=O)N(C)C(=O)N(C)C4=O)c4c3SCCS4)sc3ccc(C#N)cc23)n1 | C28H19N5O3S4 | 0 | 10 | 6.23308 | 12 | 6 | 4 | 21 | 0 | 0 | 81.455067 |
C(=C(c1cnc(C(=Cc2cccs2)c2cccs2)nn1)c1cccs1)c1cccs1 | C23H15N3S4 | 0 | 7 | 7.2954 | 7 | 5 | 6 | 26 | 0 | 0 | 65.381895 |
CN1C(=O)C(=Cc2ccc3nc(-c4c(C#N)sc5ccc(C#N)cc45)oc3c2)C(=O)N(C)C1=O | C24H13N5O4S | 0 | 8 | 3.88666 | 10 | 5 | 2 | 20 | 0 | 0 | 62.516309 |
Fc1cc2nsnc2c(-c2cnc(-c3c(F)c(F)cc4nsnc34)nn2)c1F | C15H3F4N7S2 | 0 | 9 | 3.7714 | 13 | 5 | 2 | 26 | 0 | 0 | 44.128379 |
CN1C(=O)C(=Cc2occc2C(=O)c2ccc(-c3ccnc(-c4cocc4C(=O)c4cccs4)n3)s2)C(=O)N(C)C1=O | C29H18N4O7S2 | 0 | 11 | 5.0154 | 13 | 6 | 7 | 26 | 0 | 0 | 78.856274 |
N#Cc1csc2sc3sc(-c4cnc(-c5sc6sc7scc(C#N)c7c6c5C#N)nn4)c(C#N)c3c12 | C23H3N7S6 | 0 | 13 | 7.67412 | 13 | 7 | 2 | 32 | 0 | 0 | 67.580379 |
FC1=NC2C=CC=C(c3cnc(C4=CC=CC5N=C(F)C(F)=NC45)nn3)C2N=C1F | C19H11F4N7 | 0 | 7 | 2.7516 | 11 | 5 | 2 | 6 | 0 | 0 | 50.702723 |
CN1C(=O)C(=Cc2cc(F)c(-c3sc4ccc(C#N)cc4c3C=Cc3ccncn3)c3nsnc23)C(=O)N(C)C1=O | C28H16FN7O3S2 | 0 | 10 | 4.97798 | 13 | 6 | 4 | 26 | 0 | 0 | 76.411688 |
N#CC(C#N)=C1C=COC(c2cnc(C3=CC(=C(C#N)C#N)C=CO3)nn2)=C1 | C19H7N7O2 | 0 | 9 | 2.32872 | 9 | 3 | 2 | 6 | 0 | 0 | 47.411551 |
O=C(O)c1cscc1-c1cnc(-c2cscc2C(=O)O)nn1 | C13H7N3O4S2 | 2 | 7 | 2.725 | 9 | 3 | 4 | 16 | 2 | 0 | 39.855551 |
CN1C(=O)C(=Cc2ccc3nc(-c4sc5ccc(C#N)cc5c4-c4ncccn4)oc3c2)C(=O)N(C)C1=O | C27H16N6O4S | 0 | 9 | 4.47198 | 11 | 6 | 3 | 26 | 0 | 0 | 70.896688 |
CN1C(=O)C(=Cc2ccnc(-c3c(-c4nc5ccccc5o4)sc4ccc(C#N)cc34)n2)C(=O)N(C)C1=O | C27H16N6O4S | 0 | 9 | 4.47198 | 11 | 6 | 3 | 26 | 0 | 0 | 70.896688 |
O=C(O)c1ccsc1-c1cnc(-c2sccc2C(=O)O)nn1 | C13H7N3O4S2 | 2 | 7 | 2.725 | 9 | 3 | 4 | 16 | 2 | 0 | 39.855551 |
c1cc2ccn3c4ccc(-c5cnc(-c6ccc7c(c6)sc6cccc8ccn7c86)nn5)cc4sc(c1)c23 | C31H17N5S2 | 0 | 7 | 8.0226 | 7 | 9 | 2 | 38 | 0 | 0 | 77.195481 |
CN1C(=O)C(=Cc2occc2C(=O)c2ccc(-c3ncnc(-c4c(F)ccc5nsnc45)n3)s2)C(=O)N(C)C1=O | C25H14FN7O5S2 | 0 | 12 | 3.6687 | 15 | 6 | 5 | 26 | 0 | 0 | 71.402102 |
CN1C(=O)C(=Cc2cc(F)c(-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 |
CN1C(=O)C(=Cc2cnc(-c3c(-c4c(F)ccc5nsnc45)sc4ccc(C#N)cc34)nn2)C(=O)N(C)C1=O | C25H13FN8O3S2 | 0 | 11 | 3.86958 | 14 | 6 | 3 | 26 | 0 | 0 | 70.231309 |
c1ccc2c(c1)sc1cc(-c3cnc(-c4cc5ccn6c7ccccc7sc(c4)c56)nn3)cc3ccn2c31 | C31H17N5S2 | 0 | 7 | 8.0226 | 7 | 9 | 2 | 38 | 0 | 0 | 77.195481 |
c1ccc2oc([Si]3(c4nc5ccccc5o4)c4ccsc4-c4sccc43)nc2c1 | C22H12N2O2S2Si | 0 | 6 | 3.4498 | 7 | 7 | 2 | 30 | 0 | 0 | 61.705516 |
c1nc2ccc([Si]3(c4ccc5ncoc5c4)c4ccsc4-c4sccc43)cc2o1 | C22H12N2O2S2Si | 0 | 6 | 3.4498 | 7 | 7 | 2 | 30 | 0 | 0 | 61.705516 |
CN1C(=O)C(=Cc2sc(-c3ccnc(C#N)n3)c3c2SCCO3)C(=O)N(C)C1=O | C18H13N5O4S2 | 0 | 9 | 1.99508 | 11 | 4 | 2 | 11 | 0 | 0 | 54.856309 |
C[Si]1(C)C=C2OCCOC2=C1[Si]1(C2=C3OCCOC3=C[Si]2(C)C)c2ccsc2-c2sccc21 | C24H26O4S2Si3 | 0 | 6 | 4.4018 | 9 | 7 | 2 | 10 | 0 | 0 | 84.724618 |
N#Cc1ccc2sc([Si]3(c4cc5cc(C#N)ccc5s4)c4ccsc4-c4sccc43)cc2c1 | C26H12N2S4Si | 0 | 6 | 5.34016 | 7 | 7 | 2 | 30 | 0 | 0 | 72.941516 |
N#Cc1ccc2scc([Si]3(c4csc5ccc(C#N)cc45)c4ccsc4-c4sccc43)c2c1 | C26H12N2S4Si | 0 | 6 | 5.34016 | 7 | 7 | 2 | 30 | 0 | 0 | 72.941516 |
CN1C(=O)C(=Cc2nccc(C=Cc3ncc(-c4c5ccsc5nc5sc(F)c(F)c45)cn3)n2)C(=O)N(C)C1=O | C26H15F2N7O3S2 | 0 | 10 | 4.6404 | 14 | 6 | 4 | 26 | 0 | 0 | 72.781895 |
O=C(c1ccoc1)c1ccc([Si]2(c3ccc(C(=O)c4ccoc4)s3)c3ccsc3-c3sccc32)s1 | C26H14O4S4Si | 0 | 8 | 4.9384 | 9 | 7 | 6 | 30 | 0 | 0 | 75.283102 |
C1=C2OCCOC2=C[Si]1(c1cncnc1)C1COc2nsnc2O1 | C14H12N4O4SSi | 0 | 9 | 0.2697 | 10 | 5 | 2 | 11 | 0 | 0 | 48.529516 |
O=C(c1cccs1)c1ccoc1[Si]1(c2occc2C(=O)c2cccs2)c2ccsc2-c2sccc21 | C26H14O4S4Si | 0 | 8 | 4.9384 | 9 | 7 | 6 | 30 | 0 | 0 | 75.283102 |
CN1C=C2C(=O)N(C)C([Si]3(C4=C5C(=O)N(C)C=C5C(=O)N4C)c4ccsc4-c4sccc43)=C2C1=O | C24H18N4O4S2Si | 0 | 6 | 0.5954 | 11 | 7 | 2 | 10 | 0 | 0 | 73.030274 |
C=c1ccc(=c2ccc(=C[Si]3(C=c4ccc(=c5ccc(=C)s5)s4)c4ccsc4-c4sccc43)s2)s1 | C28H18S6Si | 0 | 6 | 5.03336 | 7 | 7 | 2 | 30 | 0 | 0 | 84.062274 |
O=C(O)c1conc1[Si]1(c2nocc2C(=O)O)c2ccsc2-c2sccc21 | C16H8N2O6S2Si | 2 | 8 | 0.5398 | 11 | 5 | 4 | 20 | 2 | 0 | 51.686344 |
O=C(O)c1cnoc1[Si]1(c2oncc2C(=O)O)c2ccsc2-c2sccc21 | C16H8N2O6S2Si | 2 | 8 | 0.5398 | 11 | 5 | 4 | 20 | 2 | 0 | 51.686344 |
c1ncc([Si]2(c3cncnn3)c3ccsc3-c3sccc32)nn1 | C14H8N6S2Si | 0 | 8 | -0.4626 | 9 | 5 | 2 | 22 | 0 | 0 | 47.754344 |
CN1C(=O)C(=Cc2nccc(-c3ccc(C(=O)c4cocc4C(F)(F)F)s3)n2)C(=O)N(C)C1=O | C21H13F3N4O5S | 0 | 8 | 3.4817 | 13 | 4 | 4 | 16 | 0 | 0 | 58.609309 |
c1cc2c(s1)-c1sccc1[SiH]2[Si]1([SiH]2c3ccsc3-c3sccc32)c2ccsc2-c2sccc21 | C24H14S6Si3 | 0 | 6 | 3.7996 | 9 | 9 | 2 | 30 | 0 | 0 | 85.115102 |
c1cc2c(s1)-c1sccc1[Si]2(c1scc2c1SCCS2)c1scc2c1SCCS2 | C20H14S8Si | 0 | 8 | 5.686 | 9 | 7 | 2 | 20 | 0 | 0 | 73.115102 |
CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4ncnc(-c5ccncn5)n4)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(=Cc2nccc(-c3ncnc(-c4cc5c(s4)-c4sccc4C5=C(C#N)C#N)n3)n2)C(=O)N(C)C1=O | C26H13N9O3S2 | 0 | 12 | 3.38186 | 14 | 6 | 3 | 22 | 0 | 0 | 72.534309 |
CN1C(=O)C(=Cc2ncc(-c3ccnc(C#N)n3)nn2)C(=O)N(C)C1=O | C15H10N8O3 | 0 | 9 | -0.36592 | 11 | 3 | 2 | 12 | 0 | 0 | 44.27393 |
CN1C(=O)C(=Cc2cnc(-c3nccc(-c4cc(F)cc5nsnc45)n3)nn2)C(=O)N(C)C1=O | C20H12FN9O3S | 0 | 11 | 1.5732 | 14 | 5 | 3 | 22 | 0 | 0 | 58.964516 |
Fc1cc2nsnc2c([Si]2(c3nc(F)cc4nsnc34)c3ccsc3-c3sccc32)n1 | C18H6F2N6S4Si | 0 | 10 | 2.245 | 13 | 7 | 2 | 30 | 0 | 0 | 60.374758 |
N#Cc1csc(C#N)c1[Si]1(c2c(C#N)csc2C#N)c2ccsc2-c2sccc21 | C20H6N4S4Si | 0 | 8 | 2.77712 | 9 | 5 | 2 | 20 | 0 | 0 | 60.580758 |
CN1C(=O)C(=Cc2c(F)cc(-c3ccnc([SiH]4C=C5OCCOC5=C4)n3)c3nsnc23)C(=O)N(C)C1=O | C23H17FN6O5SSi | 0 | 10 | 1.0619 | 14 | 6 | 3 | 16 | 0 | 0 | 71.262481 |
Cc1nc2csc([Si]3(c4scc5nc(C)c(C)nc45)c4ccsc4-c4sccc43)c2nc1C | C24H18N4S4Si | 0 | 8 | 4.41048 | 9 | 7 | 2 | 30 | 0 | 0 | 75.622274 |
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3ccc(C(=O)c4cocc4C(=O)O)s3)S2)C(=O)N(C)C1=O | C25H14N4O7S2 | 1 | 10 | 3.56246 | 13 | 4 | 5 | 10 | 1 | 0 | 69.149102 |
N#CC(C#N)=C1C=CSC([Si]2(C3=CC(=C(C#N)C#N)C=CS3)c3ccsc3-c3sccc32)=C1 | C24H10N4S4Si | 0 | 8 | 5.40772 | 9 | 5 | 2 | 10 | 0 | 0 | 70.28793 |
C(=C[Si]1(C=Cc2ccncn2)c2ccsc2-c2sccc21)c1ccncn1 | C20H14N4S2Si | 0 | 6 | 3.4382 | 7 | 5 | 4 | 22 | 0 | 0 | 60.115102 |
C=Cc1ccnc([Si]2(c3nccc(C=C)n3)c3ccsc3-c3sccc32)n1 | C20H14N4S2Si | 0 | 6 | 2.0334 | 7 | 5 | 4 | 22 | 0 | 0 | 60.115102 |
O=C(c1ccoc1)c1sccc1[Si]1(c2ccsc2C(=O)c2ccoc2)c2ccsc2-c2sccc21 | C26H14O4S4Si | 0 | 8 | 4.9384 | 9 | 7 | 6 | 30 | 0 | 0 | 75.283102 |
O=C(c1cccs1)c1cocc1[Si]1(c2cocc2C(=O)c2cccs2)c2ccsc2-c2sccc21 | C26H14O4S4Si | 0 | 8 | 4.9384 | 9 | 7 | 6 | 30 | 0 | 0 | 75.283102 |
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3c(-c4ccncn4)sc4ccc(C#N)cc34)S2)C(=O)N(C)C1=O | C28H15N7O3S2 | 0 | 10 | 4.52214 | 12 | 5 | 3 | 16 | 0 | 0 | 75.187895 |
CN1C(=O)C(=Cc2nccc(-c3sc4ccc(C#N)cc4c3C3=CC(=C(C#N)C#N)C=CS3)n2)C(=O)N(C)C1=O | C28H15N7O3S2 | 0 | 10 | 4.60894 | 12 | 5 | 3 | 16 | 0 | 0 | 75.187895 |
c1cc2c(s1)-c1sccc1[Si]2(c1scc2c1SCCO2)c1scc2c1SCCO2 | C20H14O2S6Si | 0 | 8 | 4.2594 | 9 | 7 | 2 | 20 | 0 | 0 | 68.919102 |
c1cc2c(s1)-c1sccc1[Si]2(c1scc2c1OCCS2)c1scc2c1OCCS2 | C20H14O2S6Si | 0 | 8 | 4.2594 | 9 | 7 | 2 | 20 | 0 | 0 | 68.919102 |
CN1C(=O)C(=Cc2ccsc2C(=O)c2cocc2-c2ncnc(-c3c(C#N)csc3C#N)n2)C(=O)N(C)C1=O | C25H13N7O5S2 | 0 | 12 | 3.32976 | 14 | 5 | 5 | 21 | 0 | 0 | 70.178309 |
c1cc2c(s1)-c1sccc1[Si]2(c1c2c(cc3cscc13)N=S=N2)c1c2c(cc3cscc13)N=S=N2 | C24H10N4S6Si | 0 | 8 | 7.0496 | 11 | 9 | 2 | 30 | 0 | 0 | 76.08793 |
c1cc([Si]2(c3ccncn3)c3ccsc3-c3sccc32)ncn1 | C16H10N4S2Si | 0 | 6 | 0.7474 | 7 | 5 | 2 | 22 | 0 | 0 | 50.40793 |
C(=C(c1cccs1)[Si]1(C(=Cc2cccs2)c2cccs2)c2ccsc2-c2sccc21)c1cccs1 | C28H18S6Si | 0 | 6 | 9.159 | 7 | 7 | 6 | 30 | 0 | 0 | 84.062274 |
CN1C(=O)C(=Cc2ccc3nc(-c4ccnc(-c5sc6sc7scc(C#N)c7c6c5C#N)n4)oc3c2)C(=O)N(C)C1=O | C28H13N7O4S3 | 0 | 12 | 5.61986 | 14 | 7 | 3 | 29 | 0 | 0 | 77.556309 |
N#CC(C#N)=C1C=COC(c2ncnc(-c3noc(C4COc5nsnc5O4)c3C(=O)O)n2)=C1 | C19H8N8O6S | 1 | 14 | 1.81736 | 15 | 5 | 4 | 16 | 1 | 0 | 55.286344 |
Fc1cc2nsnc2c([Si]2(c3c(F)c(F)cc4nsnc34)c3ccsc3-c3sccc32)c1F | C20H6F4N4S4Si | 0 | 8 | 3.7332 | 13 | 7 | 2 | 30 | 0 | 0 | 62.808758 |
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3ncnc(C=Cc4ccncn4)n3)O2)C(=O)N(C)C1=O | C24H15N9O4 | 0 | 11 | 1.40756 | 13 | 4 | 4 | 12 | 0 | 0 | 65.349895 |
CN1C(=O)C(=Cc2onc(-c3ccc(C(=O)c4cocc4-c4nc5ccccc5o4)s3)c2C(=O)O)C(=O)N(C)C1=O | C27H16N4O9S | 1 | 11 | 4.1673 | 14 | 6 | 6 | 25 | 1 | 0 | 72.706688 |
N#CC(C#N)=C1C=COC([Si]2(C3=CC(=C(C#N)C#N)C=CO3)c3ccsc3-c3sccc32)=C1 | C24H10N4O2S2Si | 0 | 8 | 3.97452 | 9 | 5 | 2 | 10 | 0 | 0 | 66.09193 |
O=C(O)c1cscc1[Si]1(c2cscc2C(=O)O)c2ccsc2-c2sccc21 | C18H10O4S4Si | 2 | 6 | 2.6868 | 9 | 5 | 4 | 20 | 2 | 0 | 58.53593 |
O=C(O)c1ccsc1[Si]1(c2sccc2C(=O)O)c2ccsc2-c2sccc21 | C18H10O4S4Si | 2 | 6 | 2.6868 | 9 | 5 | 4 | 20 | 2 | 0 | 58.53593 |
CN1C(=O)C(=Cc2c(C#N)sc(-c3ncnc(C#N)n3)c2C#N)C(=O)N(C)C1=O | C17H8N8O3S | 0 | 10 | 0.64894 | 12 | 3 | 2 | 11 | 0 | 0 | 49.360344 |
CN1C(=O)C(=Cc2c(C#N)sc(-c3nccc(C(F)(F)F)n3)c2C#N)C(=O)N(C)C1=O | C18H9F3N6O3S | 0 | 8 | 2.40106 | 13 | 3 | 2 | 11 | 0 | 0 | 51.258137 |
CN1C(=O)C(=Cc2sc(C3=C4C(=O)N(C)C(C(F)(F)F)=C4C(=O)N3C)c3c2SCCO3)C(=O)N(C)C1=O | C22H17F3N4O6S2 | 0 | 8 | 2.1379 | 15 | 5 | 2 | 5 | 0 | 0 | 66.738481 |
O=c1[nH]c(=O)c2cc3sc4cc5c(=O)n(-c6ncccn6)c(=O)c6cc(-c7ncccn7)c7c8ccc1c2c8c3c4c7c65 | C32H12N6O4S | 1 | 10 | 4.3783 | 11 | 10 | 2 | 46 | 0 | 0 | 77.029516 |
CN1C(=O)C(=Cc2scc(-c3c(C=Cc4ccncn4)sc4ccc(C#N)cc34)c2C(=O)O)C(=O)N(C)C1=O | C27H17N5O5S2 | 1 | 9 | 4.59388 | 12 | 5 | 5 | 21 | 1 | 0 | 74.165481 |
O=c1[nH]c(=O)c2cc3sc4cc5c(=O)n(-c6cncnc6)c(=O)c6cc(-c7cncnc7)c7c8ccc1c2c8c3c4c7c65 | C32H12N6O4S | 1 | 10 | 4.3783 | 11 | 10 | 2 | 46 | 0 | 0 | 77.029516 |
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3sc4ccc(C#N)cc4c3-c3oncc3C(=O)O)O2)C(=O)N(C)C1=O | C28H14N6O7S | 1 | 11 | 3.70174 | 14 | 5 | 4 | 15 | 1 | 0 | 73.729102 |
CN1C(=O)C(=Cc2nc3ccc(-c4sc5ccc(C#N)cc5c4-c4oncc4C(=O)O)cc3o2)C(=O)N(C)C1=O | C27H15N5O7S | 1 | 10 | 4.36818 | 13 | 6 | 4 | 25 | 1 | 0 | 71.535895 |
CN1C(=O)C(=Cc2noc(-c3c(-c4ccc5ncoc5c4)sc4ccc(C#N)cc34)c2C(=O)O)C(=O)N(C)C1=O | C27H15N5O7S | 1 | 10 | 4.36818 | 13 | 6 | 4 | 25 | 1 | 0 | 71.535895 |
O=c1[nH]c(=O)c2cc3sc4cc5c(=O)n(-c6cncnn6)c(=O)c6cc(-c7cncnn7)c7c8ccc1c2c8c3c4c7c65 | C30H10N8O4S | 1 | 12 | 3.1683 | 13 | 10 | 2 | 46 | 0 | 0 | 74.37593 |
CN1C(=O)C(=Cc2occc2C(=O)c2ccc(-c3ccnc(-c4c(C#N)csc4C#N)n3)s2)C(=O)N(C)C1=O | C26H14N6O5S2 | 0 | 11 | 3.93476 | 13 | 5 | 5 | 21 | 0 | 0 | 71.505102 |
O=c1[nH]c(=O)c2cc3sc4cc5c(=O)n(-c6nccnn6)c(=O)c6cc(-c7nccnn7)c7c8ccc1c2c8c3c4c7c65 | C30H10N8O4S | 1 | 12 | 3.1683 | 13 | 10 | 2 | 46 | 0 | 0 | 74.37593 |
CN1C(=O)C(=Cc2c3c(=O)n(C)c(=O)c3c(-c3nc4ccccc4o3)c3c4cccc5c(C#N)ccc(c23)c54)C(=O)N(C)C1=O | C34H19N5O6 | 0 | 8 | 4.82668 | 11 | 8 | 2 | 27 | 0 | 0 | 82.821067 |
CN1C(=O)C(=Cc2ccc3nc(-c4c5c(=O)n(C)c(=O)c5cc5c6ccc(C#N)c7cccc(c45)c76)oc3c2)C(=O)N(C)C1=O | C34H19N5O6 | 0 | 8 | 4.82668 | 11 | 8 | 2 | 27 | 0 | 0 | 82.821067 |
O=c1[nH]c(=O)c2cc3sc4cc5c(=O)n(-c6ncncn6)c(=O)c6cc(-c7ncncn7)c7c8ccc1c2c8c3c4c7c65 | C30H10N8O4S | 1 | 12 | 3.1683 | 13 | 10 | 2 | 46 | 0 | 0 | 74.37593 |
CN1C(=O)C(=Cc2nc3ccc(-c4ccnc(-c5ccncn5)n4)cc3o2)C(=O)N(C)C1=O | C22H15N7O4 | 0 | 9 | 2.1756 | 11 | 5 | 3 | 22 | 0 | 0 | 59.629895 |
CN1C(=O)C(=Cc2nccc(-c3nccc(-c4ccc5ncoc5c4)n3)n2)C(=O)N(C)C1=O | C22H15N7O4 | 0 | 9 | 2.1756 | 11 | 5 | 3 | 22 | 0 | 0 | 59.629895 |
CN1C(=O)C(=Cc2sc3sc4sc(-c5nccc(C(F)(F)F)n5)c(C#N)c4c3c2C#N)C(=O)N(C)C1=O | C22H9F3N6O3S3 | 0 | 10 | 4.83046 | 15 | 5 | 2 | 19 | 0 | 0 | 64.098137 |
CN1C(=O)C(=CC2=CC=C(C3=C4C(=O)N(C)C(C(F)(F)F)=C4C(=O)N3C)C3N=C(F)C(F)=NC23)C(=O)N(C)C1=O | C24H17F5N6O5 | 0 | 7 | 1.3309 | 16 | 5 | 2 | 0 | 0 | 0 | 66.970481 |
CN1C(=O)C(=Cc2onc(-c3c(C4=CC(=C(C#N)C#N)C=CO4)sc4ccc(C#N)cc34)c2C(=O)O)C(=O)N(C)C1=O | C28H14N6O7S | 1 | 11 | 3.78854 | 14 | 5 | 4 | 15 | 1 | 0 | 73.729102 |
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3sc4ccc(C#N)cc4c3-c3nocc3C(=O)O)O2)C(=O)N(C)C1=O | C28H14N6O7S | 1 | 11 | 3.70174 | 14 | 5 | 4 | 15 | 1 | 0 | 73.729102 |
CN1C(=O)C(=CC2=C3OCCOC3=C(c3nccc(-c4cscc4C(=O)O)n3)[Si]2(C)C)C(=O)N(C)C1=O | C24H22N4O7SSi | 1 | 9 | 2.6925 | 13 | 5 | 4 | 11 | 1 | 0 | 75.203446 |
CN1C(=O)C(=Cc2scc(-c3ccnc(C4=C5OCCOC5=C[Si]4(C)C)n3)c2C(=O)O)C(=O)N(C)C1=O | C24H22N4O7SSi | 1 | 9 | 2.7793 | 13 | 5 | 4 | 11 | 1 | 0 | 75.203446 |
O=c1[nH]c(=O)c2cc3sc4cc5c(=O)n(-c6ccncn6)c(=O)c6cc(-c7ccncn7)c7c8ccc1c2c8c3c4c7c65 | C32H12N6O4S | 1 | 10 | 4.3783 | 11 | 10 | 2 | 46 | 0 | 0 | 77.029516 |
CN1C(=O)C(=Cc2cc3ccn4c5ccc(-c6cnc(C=Cc7ccncn7)nc6)cc5sc(c2)c34)C(=O)N(C)C1=O | C31H21N7O3S | 0 | 9 | 4.9463 | 11 | 7 | 4 | 28 | 0 | 0 | 81.568653 |
O=C(O)c1c(-c2nccc(-c3ccc4c(c3)sc3cccc5ccn4c53)n2)csc1C1COc2nsnc2O1 | C27H15N5O4S3 | 1 | 11 | 6.3428 | 12 | 8 | 4 | 32 | 1 | 0 | 74.929895 |
CN1C(=O)C(=Cc2sc(C#N)c(-c3ccnc(-c4cc5ccn6c7ccccc7sc(c4)c56)n3)c2C#N)C(=O)N(C)C1=O | C31H17N7O3S2 | 0 | 10 | 5.45776 | 12 | 7 | 3 | 27 | 0 | 0 | 81.801481 |
CN1C(=O)C(=Cc2ccc3c(c2)sc2cc(-c4nccc(-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(=Cc2cocc2C(=O)c2ccc(-c3cc4c(s3)-c3sccc3[Si]4(C)C)s2)C(=O)N(C)C1=O | C26H20N2O5S3Si | 0 | 8 | 4.5989 | 11 | 6 | 4 | 20 | 0 | 0 | 79.38586 |
Subsets and Splits