clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -72.94 187 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
COCc1cc(C(=O)N(C)C(C)CNC(=O)c2ccc(F)cc2Cl)on1 | CP002633647958 | -26.61 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N(C)CCN(C)C(=O)c2oncc2C)ccc1F | CP003438705072 | -26.61 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1ccno1)NC(=O)c1c(C)cc(C)cc1C | CP002671385458 | -26.59 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(F)cc1C(=O)NCCNC(=O)c1ccno1 | CP003481519095 | -26.58 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCC(C)NC(=O)c1cc(F)ccc1C | CP003456014918 | -26.54 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1c(C)cc(C(=O)NC(CNC(=O)c2ccno2)C(C)C)cc1C | CP002827731358 | -26.53 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NC[C@H](C)NC(=O)c2cc(C)ccc2F)on1 | CP003442866789 | -26.51 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)N(CCN(C)C(=O)c2cccc(C#N)c2)C(C)C)on1 | CP000575861613 | -26.51 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(O)c(Cl)cc1C(=O)N[C@H](C)CNC(=O)c1cc(C(C)C)no1 | CP002761104916 | -26.5 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)NCCNC(=O)c2cc(O)cc(Cl)c2)on1 | CP003145873866 | -26.5 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1ccc(C(=O)NC(CNC(=O)c2oncc2C)C(C)C)c(C)c1OC | CP000689660489 | -26.48 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(C(=O)NCCNC(=O)c2oncc2C)cc1N | CP003481037735 | -26.48 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)N(CCN(C)C(=O)c1ccc(O)cc1)C(=O)c1cc(C(N)=O)no1 | CP001632840843 | -26.47 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C)ccc1C(=O)N[C@H](C)CNC(=O)c1cc(C(C)(C)C)no1 | CP002156420843 | -26.46 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cccc(C)c1C(=O)N[C@@H](C)CNC(=O)c1cc(Cl)no1 | CP003443144912 | -26.46 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)CCNC(=O)c2ccc(OC)c(N)c2F)on1 | CP002890346303 | -26.43 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(N)c(C(=O)NC(CC)CNC(=O)c2cc(C(C)C)no2)c1 | CP002272118783 | -26.42 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)C(C)CNC(=O)c2ccc(C)c(Cl)c2F)on1 | CP002630814050 | -26.41 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N(CCN(C)C(=O)c2ccc(C#N)c(Cl)c2)C(C)C)on1 | CP001631859384 | -26.41 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NCC(CC(C)C)NC(=O)c2ccno2)cc(F)c1F | CP002082945194 | -26.41 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(N)c(C(=O)NCC(C)N(C)C(=O)c2cc(CC)no2)c1 | CP002632816950 | -26.4 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)N(C)CCN(C)C(=O)c2ccc(N)cc2)on1 | CP003274392166 | -26.39 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(N)c(C(=O)N(CC)CCNC(=O)c2cc(Cl)no2)c1 | CP003206183085 | -26.39 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1ccccc1C(=O)NC(C)CNC(=O)c1ccno1 | CP003367561942 | -26.34 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccc(F)cc1N)C(=O)c1oncc1C | CP003441085740 | -26.33 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccccc1C(=O)NCC(NC(=O)c1ccno1)C(C)C | CP003437823856 | -26.3 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NC[C@H](C)NC(=O)c2c(C)cccc2F)on1 | CP003442199218 | -26.3 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)N[C@@H](C)CNC(=O)c1ccc(N(C)C)c(F)c1 | CP003279256682 | -26.26 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)C(C)CNC(=O)c2ccc(OC)c(N)c2)on1 | CP002630814479 | -26.25 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1c(C)cc(C)cc1C)NC(=O)c1cc(COC)no1 | CP002271390606 | -26.25 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cccc(C(=O)NCCN(C)C(=O)c2cc(C(C)C)no2)c1O | CP002891335047 | -26.24 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cccc([S+](C)[O-])c1)N(C)C(=O)c1cc(C(N)=O)no1 | CP001952109560 | -26.24 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)CCN(C)C(=O)c2cccc(C)c2C)on1 | CP003273260877 | -26.24 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(O)c1ccccc1C(=O)N[C@@H](C)CNC(=O)c1cc(C(C)(C)C)no1 | CP002190914993 | -26.23 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)NC(C)CN(C)C(=O)c2cc(C)ccc2O)on1 | CP002843402005 | -26.22 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCN(C)C(=O)c1cc(Cl)no1)C(=O)c1ccc(Cl)c(Cl)c1 | CP003438572556 | -26.2 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NC[C@H](C)NC(=O)c1ccccc1C(C)O | CP003394747142 | -26.18 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCC(CC)NC(=O)c2ccc(Cl)cc2)on1 | CP003429978303 | -26.18 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)N(C)CCNC(=O)c2ccc(C)cc2C)on1 | CP003216699795 | -26.17 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)N(C)CCNC(=O)c2ccc(OC)cc2Cl)on1 | CP002938610539 | -26.17 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CSc1ccc(N)cc1C(=O)NC(C)CNC(=O)c1oncc1C | CP003455258106 | -26.16 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C=CCc1ccccc1C(=O)NC(CNC(=O)c1cc(COC)no1)C(C)(C)C | CP000015694653 | -26.15 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CN(C)C(=O)c1ccc(NCCO)cc1)NC(=O)c1cc(C(C)C)no1 | CP001206896003 | -26.15 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CNc1c(N)cccc1C(=O)NC[C@H](C)NC(=O)c1cc(Cl)no1 | CP003442009337 | -26.14 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCSc1cccc(C(=O)N(C)CCN(C(=O)c2ccno2)C(C)C)c1 | CP001633169931 | -26.14 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NC(CNC(=O)c2ccc(CC)c(CC)c2)C(C)(C)C)on1 | CP000015556639 | -26.12 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NC[C@@H](C)NC(=O)c2cc(N)c(O)c(OC)c2)on1 | CP002762737432 | -26.1 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cccc(C#CCO)c1)N(C)C(=O)c1cc(C(N)=O)no1 | CP001037568208 | -26.09 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)N(CC)CCNC(=O)c1ccccc1CO | CP003207517307 | -26.09 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NC(C)CN(C)C(=O)c2ccc(O)cc2C)on1 | CP003395307627 | -26.08 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)NC(CNC(=O)c2cccc(F)c2C)CC(C)C)on1 | CP000682002976 | -26.06 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1oncc1CC)C(=O)c1ccc(O)c(F)c1 | CP002886626066 | -26.03 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COC(=O)Cc1ccc(C(=O)N[C@H](C)CNC(=O)c2cc(Cl)no2)cc1 | CP002760181282 | -26.03 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NCCNC(=O)c1cc(O)cc(O)c1 | CP003481037910 | -26.01 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)CCN(C)C(=O)c2cc(C)c(N)cc2F)on1 | CP002828479467 | -26 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cc(C)no1)C(=O)c1cc(Cl)ccc1NCC | CP002077405287 | -26 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NC(C)CNC(=O)c2cc(Cl)cc(Cl)c2)on1 | CP003454900560 | -26 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(C(=O)NCCN(C)C(=O)c2cc(CC)no2)cc1 | CP003419589198 | -25.99 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(=O)Nc1cccc(F)c1C(=O)NC[C@@H](C)NC(=O)c1ccno1 | CP003225623403 | -25.99 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CNc1c(N)cccc1C(=O)NCCNC(=O)c1cc(C)no1 | CP003355581594 | -25.97 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NCC(C)NC(=O)c1ccccc1C(F)F | CP003455257563 | -25.96 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC[S+]([O-])c1ccccc1C(=O)NCC(C)NC(=O)c1cc(OC)no1 | CP002981739700 | -25.95 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cccc(Cl)c1F)NC(=O)c1cc(COC)no1 | CP002616936220 | -25.93 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NC(CNC(=O)c2ccc(CC#N)cc2)C(C)(C)C)on1 | CP000577071244 | -25.91 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NC[C@H](C)NC(=O)c2cc(C(F)F)ccc2F)on1 | CP003280002957 | -25.91 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1c(Cl)ccc(F)c1C)C(=O)c1cc(C(C)C)no1 | CP002070951947 | -25.89 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NC[C@@H](C)NC(=O)c2cccc(C[S+](C)[O-])c2)on1 | CP002762737085 | -25.89 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1ccc(F)c(Cl)c1)C(=O)c1oncc1C | CP003210946127 | -25.88 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCC(C)N(C)C(=O)c2ccc(C(C)(C)C)cc2)on1 | CP001950093636 | -25.88 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cc(Cl)no1)C(=O)c1c(F)ccc(O)c1F | CP002885593269 | -25.86 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(N)c(C)cc1C)C(=O)c1cc(C(N)=O)no1 | CP002100886293 | -25.84 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccc(OCC(C)C)cc1)C(=O)c1cc(C)no1 | CP002069973912 | -25.83 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)N[C@@H](C)CNC(=O)c1c(F)cc(F)cc1F | CP003442384059 | -25.83 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCOc1cccc(C(=O)N(CCC)CCNC(=O)c2cc(Cl)no2)c1 | CP002077647242 | -25.83 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)N(C)C(C)CNC(=O)c1ccc(C(C)(C)C)cc1N | CP001037534008 | -25.78 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)N(C)CCN(C(=O)c2cc(C)c(F)cc2F)C(C)C)on1 | CP000575806817 | -25.77 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)NC(C)CN(C)C(=O)c2c(C)cccc2Cl)on1 | CP002843401760 | -25.75 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)CCN(C)C(=O)c2c(C)ccc(N)c2C)on1 | CP002828479172 | -25.74 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@@H](CNC(=O)c1ccc(C(C)(C)C)cc1)NC(=O)c1ccno1 | CP003394644316 | -25.73 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)CC(C)NC(=O)c2c(C)ccc(F)c2N)on1 | CP002530236200 | -25.72 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1c(Cl)cccc1C(=O)NC(CNC(=O)c1cc(C(C)C)no1)C(C)C | CP002090584067 | -25.71 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NCCN(CC)C(=O)c2c(C)cccc2F)on1 | CP002880160921 | -25.69 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)C(C)CNC(=O)c2ccc(F)c(NC(C)=O)c2)on1 | CP001035809878 | -25.68 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCN(CCNC(=O)c1oncc1C)C(=O)c1ccc(F)c(C)c1 | CP002751610466 | -25.66 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NC[C@@H](C)NC(=O)c1ccc(CO)cc1 | CP003501716015 | -25.66 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1ccc(N(C)C)cc1)NC(=O)c1cc(C(C)(C)C)no1 | CP002306902363 | -25.61 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cc(OC)no1)C(=O)c1c(N)cc(F)cc1Cl | CP002077576330 | -25.59 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NCCN(CC)C(=O)c2ccccc2COC)on1 | CP002071054633 | -25.58 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(C(=O)NCC(C)N(C)C(=O)c2oncc2CC)cc1CC | CP001952062628 | -25.57 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N[C@H](C)CNC(=O)c2ccno2)ccc1F | CP003502559678 | -25.57 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1ccc(F)c(C(=O)NCC(C)NC(=O)c2ccno2)c1F | CP003455159718 | -25.5 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cc(OCC)no1)C(=O)c1ccc(C)cc1 | CP002886153511 | -25.49 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[S+]([O-])c1ccccc1C(=O)NC(CNC(=O)c1ccno1)C(C)(C)C | CP002541837354 | -25.49 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)N[C@H](C)CNC(=O)c2c(N)cccc2F)on1 | CP003441540044 | -25.49 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(C)no1)C(=O)c1ccc(Cl)cc1N | CP003462466416 | -25.47 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cc(C(C)(C)C)no1)NC(=O)c1ccc(C(C)(C)C#N)cc1 | CP000364338269 | -25.45 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(=O)c1ccc(C(=O)N(C)CCN(C)C(=O)c2cc(OC)no2)cc1 | CP002092927342 | -25.44 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccc(OC(C)(C)C)cc1)C(=O)c1ccno1 | CP002835029146 | -25.42 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)N(C)CCN(C)C(=O)c2cc(F)ccc2F)on1 | CP002829057841 | -25.41 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cccc(C[S+](C)[O-])c1)C(=O)c1cc(Cl)no1 | CP002881685747 | -25.4 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
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