clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -72.94 187 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
COc1cc(C(=O)N(C)CC(C)NC(=O)c2c(C)ccc(F)c2O)on1 | CP002530236328 | -25.4 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NC(CNC(=O)c1ccc(F)cc1O)C(C)(C)C | CP001634771939 | -25.39 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccno1)C(=O)c1cc(N)c(N)cc1F | CP003463708610 | -25.39 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1oncc1CC)NC(=O)c1cc(C)c(F)c(C)c1 | CP000899037180 | -25.37 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(Cl)no1)C(=O)c1cccc(C(F)F)c1F | CP002879244834 | -25.37 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NC[C@H](C)NC(=O)c1ccccc1OC | CP003442014230 | -25.37 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@H](CNC(=O)c1cc(C(N)=O)no1)NC(=O)c1ccccc1NCCO | CP002156312225 | -25.33 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(N)c(C(=O)NCCN(C)C(=O)c2cc(C(C)(C)C)no2)c(F)c1 | CP002107566698 | -25.31 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(Cl)no1)NC(=O)c1cccc(OC(C)(C)C)c1 | CP002271295834 | -25.31 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(N)c(C(=O)NC[C@H](C)NC(=O)c2oncc2C)cc1F | CP003279257212 | -25.3 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCCN(C)C(=O)c2ccccc2CC)on1 | CP003418949566 | -25.29 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cc(C(N)=O)no1)NC(=O)c1cccc(Cl)c1 | CP003456048364 | -25.28 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(NC(C)=O)ccc1C)C(=O)c1cc(Cl)no1 | CP002070297298 | -25.28 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(C(=O)N(C)CCN(C)C(=O)c2ccno2)c(F)c1F | CP003439180241 | -25.27 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@@H](CNC(=O)c1cc(C(C)(C)C)no1)NC(=O)c1ccc(N(C)C)c(F)c1 | CP001203097628 | -25.26 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCNC(=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(C)(C)C)no1 | CP002939686385 | -25.26 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)N[C@@H](C)CNC(=O)c2ccc(C#N)cc2OC)on1 | CP002838778822 | -25.24 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CSc1cccc(F)c1C(=O)N(C)CCNC(=O)c1cc(C(N)=O)no1 | CP002939539646 | -25.24 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NCC(NC(=O)c2ccc(F)cc2F)C(C)(C)C)on1 | CP002541311098 | -25.24 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CN(C)C(=O)c1ccno1)NC(=O)c1cccc(N)c1 | CP003186013701 | -25.23 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(C(=O)NC(CNC(=O)c2cc(C)no2)C(C)(C)C)c(F)c1 | CP001635488249 | -25.23 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NC(CNC(=O)c2cc(F)cc(F)c2)CC(C)C)on1 | CP001039626246 | -25.2 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NCC(CC)NC(=O)c2cc(C#N)ccc2Cl)on1 | CP002272444693 | -25.19 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NC[C@@H](C)NC(=O)c2cccc(Cl)c2C)on1 | CP003381489988 | -25.18 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NC(C)CNC(=O)c2cccc([S+](C)[O-])c2)on1 | CP003316438313 | -25.16 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)CC(CNC(=O)c1ccno1)NC(=O)c1ccc(N(C)C)cc1F | CP001954472582 | -25.14 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)N(C)CCN(C(=O)c2cc(Cl)ccc2F)C(C)C)on1 | CP001632477644 | -25.12 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N(C)CCNC(=O)c2cc(C)c(O)c(N)c2)on1 | CP003467085977 | -25.1 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)CCN(C)C(=O)c2ccc(C)c(O)c2)on1 | CP003273192993 | -25.1 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1ccno1)C(=O)c1c(C)cc(Cl)cc1C | CP003211534093 | -25.1 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N[C@H](C)CNC(=O)c2ccno2)ccc1C | CP003502559588 | -25.09 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)NC(C)CNC(=O)c2ccccc2SCCO)on1 | CP002309824429 | -25.09 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cc(C(N)=O)no1)C(=O)c1ccc(C)cc1N | CP002079102933 | -25.06 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1cc(OC)no1)NC(=O)c1cccc(CO)c1 | CP001987787898 | -25.02 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(C(N)=O)no1)C(=O)c1cc(C(F)F)ccc1F | CP001063266603 | -25.02 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1ccc(C(=O)N(C)CCNC(=O)c2cc(C(C)C)no2)c(Cl)c1 | CP002891095220 | -24.98 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)CC(C)NC(=O)c2ccc(C)c(OC)c2)on1 | CP002841521922 | -24.97 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@H](CNC(=O)c1cc(C(N)=O)no1)NC(=O)c1cccc(F)c1F | CP003226675531 | -24.97 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1ccc(C(=O)N[C@H](C)CNC(=O)c2ccno2)cc1 | CP003502559253 | -24.96 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(OC)cc(OC)c1N)C(=O)c1cc(OC)no1 | CP001201511450 | -24.94 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)(C)C(CNC(=O)c1ccc(F)cc1)NC(=O)c1cc(C(N)=O)no1 | CP001634796816 | -24.93 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccc(N)cc1)C(=O)c1cc(OC)no1 | CP003441049239 | -24.89 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCCN(C)C(=O)c2cc(C)ccc2F)on1 | CP003419063968 | -24.89 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1oncc1C)C(=O)c1ccccc1NCCO | CP002078135483 | -24.84 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)N(C)CCN(C)C(=O)c1cc(N)c(OC)c(OC)c1 | CP000692894205 | -24.83 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccccc1C(=O)N[C@@H](C)CNC(=O)c1cc(OC)no1 | CP003442752132 | -24.82 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NCCNC(=O)c1cc(C)c(O)c(N)c1 | CP003356016217 | -24.82 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)N[C@H](C)CNC(=O)c1ccc(C)c(C#N)c1 | CP003278072805 | -24.82 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccccc1C(=O)NC(C)CNC(=O)c1cc(C(N)=O)no1 | CP003316042891 | -24.81 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NC(CNC(=O)c2cccc(C(F)F)c2)C(C)(C)C)on1 | CP000577070819 | -24.81 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NCCNC(=O)c2cc(F)c(OC)cc2N)on1 | CP003256711536 | -24.77 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(OC)no1)NC(=O)c1cc(C)c(F)cc1F | CP002615762058 | -24.72 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C)cc(C(=O)NC(C)CNC(=O)c2cc(C(C)C)no2)c1O | CP002307887983 | -24.71 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NCC(C)NC(=O)c1c(C)ccc(F)c1O | CP003455257812 | -24.7 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cc(C(C)C)no1)NC(=O)c1ccc(N)c(F)c1 | CP003314993556 | -24.7 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NC(C)CN(C)C(=O)c2cc(N)cc(N)c2)on1 | CP003282194882 | -24.69 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccc(N)cc1F)C(=O)c1cc(C(N)=O)no1 | CP002834912277 | -24.67 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NC(C)CN(C)C(=O)c2ccc(Cl)cc2C)on1 | CP002841559764 | -24.67 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(N)c(Cl)c(O)c1)C(=O)c1cc(COC)no1 | CP002101115220 | -24.66 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)CC(CNC(=O)c1ccno1)NC(=O)c1cccc(C#CCO)c1 | CP001954972400 | -24.65 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCNC(=O)c1cccc(Cl)c1Cl)C(=O)c1cc(C(N)=O)no1 | CP003215554388 | -24.64 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COC(=O)Nc1ccccc1C(=O)N(C)CC(C)NC(=O)c1cc(C)no1 | CP002192005272 | -24.6 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)CCNC(=O)c2ccc(F)cc2C)on1 | CP003467268793 | -24.57 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)N(C)CCN(C)C(=O)c1c(C)cc(C#N)cc1C | CP002828933725 | -24.57 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NCC(CC(C)C)NC(=O)c2cccc(C(C)C)c2)on1 | CP001039422245 | -24.55 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)NCC(C)N(C)C(=O)c2ccccc2[S+](C)[O-])on1 | CP001951955871 | -24.55 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCCNC(=O)c1cccc(C#CCO)c1 | CP003258209293 | -24.53 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCNC(=O)c1ccc(O)c(F)c1)C(=O)c1cc(C(N)=O)no1 | CP003215554850 | -24.53 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(COC)no1)NC(=O)c1cccc(C(N)=O)c1C | CP000973026823 | -24.53 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cccc(F)c1F)N(C)C(=O)c1cc(Cl)no1 | CP003434513953 | -24.52 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cccc(C(=O)NC(C)CNC(=O)c2cc(C(N)=O)no2)c1 | CP002981654544 | -24.52 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(C(=O)NC[C@@H](C)NC(=O)c2ccno2)c(F)c1F | CP003502001539 | -24.51 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cccc(OC)c1C)C(=O)c1cc(C)no1 | CP003207014533 | -24.5 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NC(CNC(=O)c1cc(F)cc(C)c1N)C(C)(C)C | CP000578071322 | -24.49 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NC(C)CN(C)C(=O)c1ccc([S+](C)[O-])cc1 | CP003282629168 | -24.47 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NC(C)CN(C)C(=O)c2cccc(C#CCO)c2)on1 | CP002194494987 | -24.44 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C)ccc1C(=O)N(C)C(C)CNC(=O)c1oncc1C | CP003170172070 | -24.44 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCN(CCNC(=O)c1cc(C)no1)C(=O)c1cccc(CN(C)C)c1 | CP000578969195 | -24.42 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1ccno1)C(=O)c1ccc(OC)cc1 | CP003465889453 | -24.41 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CNC(=O)c1cccc(C(=O)N[C@H](C)CNC(=O)c2cc(C(C)C)no2)c1 | CP002154926978 | -24.38 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NC(C)CNC(=O)c2cc(C(N)=O)no2)ccc1F | CP002981654640 | -24.38 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N(C)CCNC(=O)c2ccc(N(C)C)cc2)on1 | CP003467084771 | -24.37 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1cccc(OC)c1C)NC(=O)c1cc(Cl)no1 | CP001986441300 | -24.37 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)N(CC)CCNC(=O)c2ccccc2NC(N)=O)on1 | CP001063460959 | -24.35 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCNC(=O)c1cc(C(N)=O)no1)C(=O)c1cccc(CO)c1 | CP003216293051 | -24.29 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NCCN(CC)C(=O)c2ccc(C)c(C)c2O)on1 | CP002071054778 | -24.27 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NCC(CC)NC(=O)c2ccc(OC)cc2N)on1 | CP002272444738 | -24.24 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(C)no1)C(=O)c1ccc(OC)c(N)c1F | CP002878990834 | -24.22 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)N(CCN(C)C(=O)c1cc(C#N)ccc1F)C(=O)c1ccno1 | CP002540770335 | -24.22 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCN(C)C(=O)c1c(F)ccc(N)c1F)C(=O)c1cc(C(C)(C)C)no1 | CP000692957868 | -24.19 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(COC)no1)C(=O)c1c(F)cc(OC)cc1F | CP001064142351 | -24.18 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCCNC(=O)c1cccc(C[S+](C)[O-])c1 | CP003258818568 | -24.18 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)NC[C@H](C)NC(=O)c2c(F)cccc2OC)on1 | CP002837998100 | -24.14 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)N[C@@H](C)CNC(=O)c2ccc(C(F)F)cc2)on1 | CP002837509297 | -24.13 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(OC)c(C(=O)N(C)C(C)CNC(=O)c2cc(C)no2)cc1N | CP001982610873 | -24.12 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)NC(C)CN(C)C(=O)c2ccc(F)cc2)on1 | CP003284233099 | -24.1 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)N(C)CCN(C)C(=O)c1cccc(CC#N)c1 | CP003273492986 | -24.09 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)N(C)CCN(C(=O)c2cccc(F)c2)C(C)C)on1 | CP001631828409 | -24.09 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccno1)C(=O)c1cc(F)cc(Cl)c1O | CP003463708269 | -24.06 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCCN(C)C(=O)c2cc(NC(C)=O)ccc2F)on1 | CP002105472403 | -24.06 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
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