clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -72.94 187 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
COc1cc(C(=O)NC[C@@H](C)NC(=O)c2cc(C)no2)cc(F)c1F | CP003228185488 | -29.26 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COC(=O)c1cc(C(=O)NC(C)CN(C)C(=O)c2ccccc2Cl)on1 | CP002530250978 | -29.25 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)N(C)CCN(C)C(=O)c2ccc(Cl)cc2C)on1 | CP002829268173 | -29.25 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(COC)no1)NC(=O)c1ccc(C)c(Cl)c1 | CP002618586840 | -29.16 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)CC(C)NC(=O)c2ccc(C(N)=O)c(Cl)c2)on1 | CP002195339676 | -29.14 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCNC(=O)c1c(O)cc(O)cc1O)C(=O)c1cc(Cl)no1 | CP003467341741 | -29.14 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1ccccc1C(F)(F)F)NC(=O)c1cc(C)no1 | CP000898777021 | -29.13 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(O)ccc1C(=O)NC(C)CNC(=O)c1oncc1C | CP003366718125 | -29.13 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(C(C)C)no1)NC(=O)c1cc(F)cc(Cl)c1O | CP002272118753 | -29.09 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(=O)Nc1cccc(C(=O)N(C)CCNC(=O)c2cc(C(N)=O)no2)c1 | CP001090714342 | -29.04 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(C(=O)NC[C@@H](C)NC(=O)c2cc(C)no2)c(F)c1 | CP003382141872 | -29.04 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCNC(=O)c1cccc(OC(F)F)c1)C(=O)c1cc(C(C)(C)C)no1 | CP001091157460 | -29.04 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1ccno1)NC(=O)c1cccc(Cl)c1O | CP003486709694 | -28.98 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(C(C)(C)C)no1)C(=O)c1cc(N)ccc1Cl | CP002072024953 | -28.98 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N(CCN(C)C(=O)c2cccc(F)c2)C(C)C)on1 | CP003074355785 | -28.98 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCCN(CCOC)C(=O)c1ccc(CO)cc1 | CP001636926591 | -28.97 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N(C)C(C)CNC(=O)c2c(F)ccc(O)c2F)on1 | CP003169656684 | -28.95 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1ccc(OC)cc1Cl)NC(=O)c1cc(C)no1 | CP001986216720 | -28.94 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(C(C)C)no1)NC(=O)c1c(F)cc(C)cc1F | CP002272118735 | -28.92 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1ccc(C(C)(C)CC)cc1)NC(=O)c1ccno1 | CP002616636980 | -28.89 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N[C@@H](C)CNC(=O)c2cccc(F)c2N)on1 | CP003441936481 | -28.82 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NC[C@H](C)NC(=O)c2cc(Cl)no2)c(F)cc1N | CP003442009592 | -28.82 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCC(NC(=O)c2oncc2CC)C(C)(C)C)ccc1O | CP000578071479 | -28.8 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCC(C)N(C)C(=O)c2ccc(C(C)(C)CC)cc2)on1 | CP001036722449 | -28.8 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1ccc(C)cc1O)NC(=O)c1oncc1C | CP002671539127 | -28.77 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(C(=O)NC[C@@H](C)NC(=O)c2cc(C(C)(C)C)no2)cc1CO | CP002156429230 | -28.77 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CNc1ccc(C(=O)NCCN(C)C(=O)c2cc(C)no2)c(Cl)c1 | CP003467085757 | -28.76 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(C(=O)NCC(CC(C)C)NC(=O)c2cc(OC)no2)cc1 | CP001954001890 | -28.73 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@H](CNC(=O)c1ccccc1[S+](C)[O-])NC(=O)c1cc(C(N)=O)no1 | CP002762260423 | -28.71 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NCC(C)NC(=O)c2ccc(OC(F)F)cc2)on1 | CP002979342518 | -28.71 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1ccccc1C)NC(=O)c1cc(OCC)no1 | CP001986911286 | -28.69 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(C(=O)NCC(CC(C)C)NC(=O)c2oncc2C)c(F)c1 | CP002634468299 | -28.66 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1ccccc1O)NC(=O)c1cc(Cl)no1 | CP003486004517 | -28.65 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(C)Oc1ccc(C(=O)NCC(NC(=O)c2oncc2C)C(C)C)cc1 | CP000689681587 | -28.65 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C=CCOc1cc(OC)ccc1C(=O)NCC(C)NC(=O)c1cc(CC)no1 | CP001237990592 | -28.63 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NCC(C)N(C)C(=O)c2cc(C)c(F)c(C)c2)on1 | CP003170008241 | -28.63 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1oncc1CC)C(=O)c1ccc(O)c(OC)c1 | CP002079066747 | -28.63 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cccc(F)c1C(=O)NCCN(C)C(=O)c1oncc1C | CP003467717621 | -28.6 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cccc(C(=O)NC(C)CN(C)C(=O)c2cc(C(C)C)no2)c1O | CP002530364093 | -28.58 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCNC(=O)c1cccc(N)c1F)C(=O)c1cc(C(N)=O)no1 | CP003215554966 | -28.57 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cccc(C(=O)N(CC)CCNC(=O)c2ccno2)c1O | CP003463708554 | -28.56 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1ccc(N)cc1Cl)N(C)C(=O)c1cc(C(N)=O)no1 | CP002632551995 | -28.56 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCCN(C)C(=O)c1ccc(CNC(N)=O)cc1 | CP002105212106 | -28.52 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(C(C)C)no1)C(=O)c1cc(C)cc(O)c1 | CP002879898047 | -28.51 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1ccc(C(=O)NC(CNC(=O)c2oncc2CC)CC(C)C)cc1 | CP001039110087 | -28.48 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(C(=O)N[C@@H](C)CNC(=O)c2cc(Cl)no2)cc1 | CP003179551869 | -28.42 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(C(=O)NCC(NC(=O)c2cc(Cl)no2)C(C)C)c(F)c1F | CP002826948510 | -28.41 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NC(C)CNC(=O)c1ccc(SC(C)C)cc1 | CP002981640738 | -28.39 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCCN(CC)C(=O)c2ccc(N)c(C)c2)on1 | CP003207525862 | -28.38 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1cc(C)no1)NC(=O)c1cccc(C(C)(F)F)c1 | CP000900450289 | -28.38 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NC(CNC(=O)c1cccc(C(C)C)c1)C(C)(C)C | CP001634166779 | -28.36 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cc(CC)no1)C(=O)c1cc(C)c(F)cc1N | CP002079335952 | -28.36 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)N[C@@H](C)CNC(=O)c1cc(O)cc(Cl)c1 | CP003443142065 | -28.34 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCCN(CC)C(=O)c1ccc(C)cc1N | CP003207280793 | -28.33 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)N(C)CCN(C)C(=O)c2ccc(C(C)C)c(Cl)c2)on1 | CP002094457150 | -28.33 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(=O)Nc1cccc(C(=O)NC(C)CNC(=O)c2cc(C)no2)c1C | CP002979210468 | -28.3 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1cccc(C)c1O)NC(=O)c1cc(CC)no1 | CP001987510630 | -28.29 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(Cl)c(C(=O)NCCNC(=O)c2ccno2)cc1C | CP003481518953 | -28.29 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NCCNC(=O)c2cc(N)ccc2C)on1 | CP003480760977 | -28.27 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NC(CNC(=O)c2ccc(C)c(OC)c2)C(C)C)on1 | CP002090783826 | -28.25 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NCC(C)NC(=O)c1ccc(C(F)F)cc1 | CP003455256989 | -28.25 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NCC(CC(C)C)NC(=O)c2ccc(Cl)cc2)on1 | CP002634291971 | -28.24 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)C(CNC(=O)c1ccccc1CO)NC(=O)c1cc(Cl)no1 | CP003176270208 | -28.24 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)C(CNC(=O)c1cc(Cl)no1)NC(=O)c1cc(N)ccc1Cl | CP003175475902 | -28.23 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)N(C)C(C)CNC(=O)c1cc(Cl)c(F)cc1N | CP003170273730 | -28.23 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1cc(OC)no1)NC(=O)c1c(F)ccc(C)c1F | CP000899588783 | -28.23 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NC[C@@H](C)NC(=O)c1cc(OC)cc(OC)c1N | CP002156260635 | -28.22 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NC(CNC(=O)c1ccc(C(=O)N(C)C)cc1)C(C)C | CP000689516105 | -28.2 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCC(CC)NC(=O)c2ccc(F)c(OC)c2)on1 | CP002617757513 | -28.2 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)CC(CNC(=O)c1c(N)cccc1Cl)NC(=O)c1cc(Cl)no1 | CP002634289687 | -28.15 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cc(Cl)no1)NC(=O)c1ccc(CNC(N)=O)cc1 | CP002979404765 | -28.13 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N[C@@H](C)CNC(=O)c2cc(F)c(O)c(F)c2)on1 | CP003441752766 | -28.1 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NCC(C)NC(=O)c2ccc(C)c(F)c2)on1 | CP003366304277 | -28.1 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1ccc(O)cc1F)N(C)C(=O)c1cc(C(C)(C)C)no1 | CP001952211305 | -28.08 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1cc(OCC)no1)NC(=O)c1ccc(CO)cc1 | CP000899994257 | -28.06 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CN(C)C(=O)c1cc(C(C)C)no1)NC(=O)c1cc(Cl)c(F)cc1N | CP001846595564 | -28.05 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(C(F)F)ccc1F)NC(=O)c1cc(C(C)C)no1 | CP000971777665 | -28.03 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NCC(C)NC(=O)c2ccc(OC(C)C)c(N)c2)on1 | CP002979210911 | -28.03 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)N(C)CCN(C(=O)c1ccc(OC)cc1C)C(C)C | CP000575951833 | -28.03 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccc(CO)c(F)c1)C(=O)c1cc(COC)no1 | CP002072152312 | -28.02 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N(CCN(C)C(=O)c2cc(Cl)cc(Cl)c2)C(C)C)on1 | CP002539823218 | -28.02 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)N(C)CCN(C)C(=O)c2ccc(Cl)cc2)on1 | CP003273241503 | -28.01 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1oncc1C)C(=O)c1ccc(OC(C)C)cc1 | CP002078134857 | -27.99 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cc(Cl)no1)NC(=O)c1c(F)ccc(F)c1N | CP003454882285 | -27.98 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cccc(C(N)=O)c1)NC(=O)c1cc(C(=O)OC)no1 | CP000971918236 | -27.98 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCNC(=O)c1cc(N)ccc1Cl)C(=O)c1ccno1 | CP003490189820 | -27.94 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(=O)Nc1ccc(C)c(C(=O)NC[C@@H](C)NC(=O)c2cc(C)no2)c1 | CP002760628110 | -27.93 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NC(CNC(=O)c2ccc(N)cc2Cl)CC(C)C)on1 | CP002634096344 | -27.9 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1ccc(F)cc1O)N(C)C(=O)c1cc(Cl)no1 | CP003434514322 | -27.89 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccccc1C(=O)NC(C)CN(C)C(=O)c1oncc1C | CP003395934990 | -27.88 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCC(CC(C)C)NC(=O)c2ccc(C)cc2F)on1 | CP001954738200 | -27.88 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NC[C@H](C)NC(=O)c2cccc(C(C)(F)F)c2)on1 | CP003281497787 | -27.87 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1c(F)ccc(F)c1OC)NC(=O)c1ccno1 | CP003161095791 | -27.85 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(COC)no1)C(=O)c1cccc(CF)c1 | CP002882003508 | -27.79 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(C(C)C)no1)C(=O)c1cc(N)c(N)cc1F | CP002070728058 | -27.78 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(=O)N(C)c1ccccc1C(=O)NCC(C)NC(=O)c1oncc1C | CP002980768889 | -27.77 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@@H](CNC(=O)c1ccc(NC(N)=O)cc1)NC(=O)c1ccno1 | CP003394644349 | -27.77 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1oncc1C)C(=O)c1ccc(Cl)c(F)c1 | CP003462874879 | -27.77 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(C(C)C)no1)NC(=O)c1ccc(OC)cc1N | CP002272119033 | -27.75 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)N[C@@H](C)CNC(=O)c1ccc(C(F)(F)F)cc1 | CP002838419727 | -27.74 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.