clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -72.94 187 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
COc1cc(C(=O)NCC(C)NC(=O)c2ccccc2OC(C)C)on1 | CP002979342147 | -24.06 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1ccc(C(=O)NC(CNC(=O)c2cc(OC)no2)C(C)(C)C)cc1 | CP001633882148 | -24.05 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(OC)c(C)c(OC)c1)C(=O)c1cc(OC)no1 | CP001061628021 | -24.04 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)C(C)CNC(=O)c2ccc(OC(C)C)c(N)c2)on1 | CP001035810376 | -24.03 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N(C)CC(C)NC(=O)c2ccc(C)c(CO)c2)on1 | CP003283474714 | -24.01 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cccc(C(=O)NCCN(C)C(=O)c2cc(C)no2)c1O | CP003467085394 | -23.98 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NCCNC(=O)c2cccc(F)c2F)on1 | CP003144874162 | -23.97 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)NC(C)CN(C)C(=O)c2cccc(C)c2Cl)on1 | CP002843401599 | -23.97 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1oncc1C)C(=O)c1cccc(C(=O)N(C)C)c1 | CP002070613757 | -23.96 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COC(=O)c1cc(C(=O)NC(C)CN(C)C(=O)c2c(C)cccc2F)on1 | CP001846509817 | -23.93 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCOc1ccccc1C(=O)NC[C@H](C)NC(=O)c1cc(COC)no1 | CP001205586333 | -23.93 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCN(CCNC(=O)c1ccno1)C(=O)c1ccc(C)cc1 | CP003377765163 | -23.93 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1ccccc1C(=O)NCCN(CCOC)C(=O)c1cc(CC)no1 | CP000579168738 | -23.91 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(C(N)=O)no1)NC(=O)c1ccc(OC)cc1O | CP002273310350 | -23.87 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccccc1SC)C(=O)c1cc(C)no1 | CP003463448004 | -23.87 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N(C)CCN(C(=O)c2ccc(C)c(CO)c2)C(C)C)on1 | CP001632892308 | -23.86 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1c(N)cc(C)cc1F)C(=O)c1cc(C)no1 | CP003277319609 | -23.84 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(=O)Nc1c(C)cccc1C(=O)NCCNC(=O)c1cc(C(N)=O)no1 | CP002329195798 | -23.82 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccno1)C(=O)c1ccc(COC)cc1 | CP003463707749 | -23.82 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)CCNC(=O)c2cc(C)cc(OC)c2O)on1 | CP002890346079 | -23.79 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(C(C)C)no1)C(=O)c1cccc(C#N)c1C | CP002070727899 | -23.78 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)CCNC(=O)c2ccc(F)c(F)c2)on1 | CP003467268895 | -23.76 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cccc(CC#N)c1)C(=O)c1ccno1 | CP003441212845 | -23.73 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCCN(CCOC)C(=O)c2cccc(C#N)c2C)on1 | CP000580289413 | -23.7 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(=O)Nc1cc(C(=O)NCCNC(=O)c2cc(C)no2)ccc1C | CP003256621067 | -23.69 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccccc1C(=O)N(C)CCNC(=O)c1cc(C(N)=O)no1 | CP003214943339 | -23.67 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N[C@H](C)CNC(=O)c2ccc(C)c(N)c2)on1 | CP003441311689 | -23.62 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(OC)no1)NC(=O)c1ccc(C(=O)OC)c(F)c1 | CP000970405328 | -23.59 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCN(CCNC(=O)c1ccccc1C(C)C)C(=O)c1oncc1C | CP001636758075 | -23.56 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1cc(OCC)no1)NC(=O)c1cccc(F)c1 | CP001986186873 | -23.51 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccccc1C)C(=O)c1ccno1 | CP003488271057 | -23.5 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cc(C(N)=O)no1)NC(=O)c1ccccc1SCC#N | CP002309272547 | -23.49 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(Cl)cc(C)c1C(=O)N(C)CCN(C)C(=O)c1ccno1 | CP003439180489 | -23.43 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(C(=O)OC)no1)C(=O)c1cccc(Cl)c1F | CP002100761463 | -23.43 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(Cl)cc(C(=O)NCCNC(=O)c2ccno2)c1N | CP003481519647 | -23.43 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCC(C)N(C)C(=O)c1c(Cl)ccc(C)c1N | CP002668972974 | -23.35 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCN(C)C(=O)c1ccno1)C(=O)c1cccc(N(C)C)c1 | CP003438577973 | -23.32 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCCN(C)C(=O)c2ccc(F)c(F)c2)on1 | CP003418734247 | -23.26 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(OC)no1)C(=O)c1ccc(N)cc1F | CP003206111186 | -23.26 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)N(C)CCN(C)C(=O)c2ccc(C)c(C)c2N)on1 | CP002093769781 | -23.23 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cc(C(C)C)no1)C(=O)c1ccc(OC)c(F)c1 | CP001068814334 | -23.22 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1ccccc1CC)NC(=O)c1ccno1 | CP003104504550 | -23.22 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cccc(F)c1F)C(=O)c1cc(C(C)(C)C)no1 | CP002071242359 | -23.2 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1ccc(C(=O)N(C)CCN(C(=O)c2oncc2C)C(C)C)c(F)c1N | CP000575687080 | -23.13 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)N(C)CCNC(=O)c2c(N)cccc2Cl)on1 | CP003216700382 | -23.11 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1ccno1)C(=O)c1cccc(O)c1C | CP003465890173 | -23.02 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccc(C(N)=O)c(Cl)c1)C(=O)c1cc(C)no1 | CP002881950807 | -23.02 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1ccc(N)c(C(=O)N(C)CC(C)NC(=O)c2cc(OCC)no2)c1 | CP001207181440 | -22.99 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCC(CC)NC(=O)c2cccc(CO)c2)on1 | CP003161789792 | -22.99 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NC(C)CN(C)C(=O)c2ccc(F)c(C(F)F)c2)on1 | CP002194494580 | -22.99 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cccc(O)c1C(=O)NCCN(C)C(=O)c1cc(C)no1 | CP003467085598 | -22.98 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCN(CCNC(=O)c1cc(C)no1)C(=O)c1ccccc1C(C)=O | CP001635760903 | -22.98 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)N[C@@H](C)CNC(=O)c2cccc(F)c2O)on1 | CP003279626121 | -22.97 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCN(CCNC(=O)c1cc(COC)no1)C(=O)c1cccc(C)c1F | CP000580729683 | -22.89 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N[C@H](C)CNC(=O)c2cccc(C[S+](C)[O-])c2)on1 | CP002763339665 | -22.88 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)N(CCN(C)C(=O)c1cccc(CO)c1)C(C)C | CP002540168304 | -22.86 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1ccc(C(=O)N[C@H](C)CNC(=O)c2ccno2)cc1OC | CP003381790870 | -22.86 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCN(CCNC(=O)c1oncc1C)C(=O)c1c(C)cccc1O | CP002751610772 | -22.84 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)N(CCN(C)C(=O)c1cccc(C(F)F)c1F)C(=O)c1ccno1 | CP001633169482 | -22.78 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCN(CCNC(=O)c1ccno1)C(=O)c1ccc(OC)c(F)c1 | CP002752375841 | -22.77 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1cc(O)no1)NC(=O)c1ccccc1COC | CP001987198895 | -22.74 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CSc1ccc(C)c(C(=O)N(C)C(C)CNC(=O)c2oncc2C)c1 | CP003170932494 | -22.69 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CN(C)C(=O)c1ccc(Cl)c(N)c1)NC(=O)c1cc(C(C)(C)C)no1 | CP002194321702 | -22.65 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NCCN(C)C(=O)c2ccc(OC)c(F)c2)on1 | CP003214637864 | -22.65 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)c1ccccc1C(=O)NCCN(C)C(=O)c1cc(Cl)no1 | CP003467341629 | -22.59 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1ccc(F)c(C(=O)N(C)C(C)CNC(=O)c2cc(C(N)=O)no2)c1F | CP001036335054 | -22.56 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCN(CCNC(=O)c1ccno1)C(=O)c1ccccc1OC(F)F | CP001637358514 | -22.52 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCNC(=O)c1cccc(Cl)c1O)C(=O)c1cc(C(C)(C)C)no1 | CP002939686930 | -22.49 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(O)no1)NC(=O)c1c(F)cc(O)cc1F | CP003161700040 | -22.41 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cc(C(C)C)no1)C(=O)c1cccc(OC)c1N | CP001068814606 | -22.39 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)N[C@@H](C)CNC(=O)c2cc(F)c(OC)cc2N)on1 | CP002103599553 | -22.24 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)N(CC)CCNC(=O)c1c(O)cc(O)cc1O | CP002834904540 | -22.01 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCN(CCNC(=O)c1ccc(C)c(F)c1F)C(=O)c1cc(OC)no1 | CP000579880035 | -21.98 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NCC(C)NC(=O)c2cccc(OC)c2OC)on1 | CP002979341958 | -21.72 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1ccc(OC)c(F)c1)NC(=O)c1ccno1 | CP003429441185 | -21.7 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCN(C)C(=O)c1ccc(C#N)cc1F)C(=O)c1cc(C(C)(C)C)no1 | CP000692957815 | -21.66 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)COc1ccccc1C(=O)N(C)CCNC(=O)c1ccno1 | CP003214316785 | -21.61 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1cc(O)cc(N)c1C)NC(=O)c1cc(OC)no1 | CP000898902993 | -21.47 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCN(CCNC(=O)c1cccc(F)c1F)C(=O)c1cc(C(N)=O)no1 | CP000579805712 | -21.46 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COC(=O)c1cc(C(=O)NCCN(C)C(=O)c2ccccc2C(C)C)on1 | CP002107010347 | -21.45 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCCN(C)C(=O)c2c(C)c(C)c(C)c(C)c2C)on1 | CP002108300270 | -21.43 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCCN(CC)C(=O)c2ccc(C(C)=O)c(C)c2)on1 | CP002072198243 | -21.42 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccc(F)c(O)c1F)C(=O)c1cc(C(C)(C)C)no1 | CP001201880060 | -21.37 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCOc1cccc(C(=O)NCCN(CC)C(=O)c2cc(C(C)C)no2)c1 | CP001062928279 | -21.32 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NCCN(CCOC)C(=O)c2ccc(F)c(F)c2)on1 | CP000579700614 | -21.09 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCN(C)C(=O)c1ccno1)C(=O)c1cccc(C[S+](C)[O-])c1 | CP003274236657 | -21.07 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)N(CCN(C)C(=O)c1cc(C(N)=O)no1)C(=O)c1ccccc1O | CP001631879613 | -20.9 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)(C)C(CNC(=O)c1c(N)cc(F)cc1F)NC(=O)c1ccno1 | CP002542228106 | -20.87 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)N(C)CCN(C)C(=O)c1ccccc1OCC(C)C | CP000692189219 | -20.76 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(O)ccc1C(=O)N[C@H](C)CNC(=O)c1cc(O)no1 | CP003502282867 | -20.58 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)CCNC(=O)c2ccc(C)c(N)c2)on1 | CP003467269137 | -20.46 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N(C)CCNC(=O)c2ccccc2OCC(N)=O)on1 | CP002890213818 | -20.44 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(F)cc1C(=O)NCC(NC(=O)c1cc(O)no1)C(C)C | CP003175820527 | -20.36 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1ccc(C(=O)N(C)CCNC(=O)c2cc(OC)no2)c(OC)c1 | CP002890441290 | -20.22 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1oncc1C)C(=O)c1cc(C)cc(C)c1N | CP002885930729 | -19.91 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCNC(=O)c1cc(Cl)no1)C(=O)c1ccccc1OCC(N)=O | CP002938562824 | -19.77 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NC(CNC(=O)c2cc(N)c(C)c(N)c2)CC(C)C)on1 | CP001039043208 | -18.92 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cc(O)no1)NC(=O)c1ccccc1CC(C)(C)C | CP002981842474 | -18.78 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cc(O)ccc1F)N(C)C(=O)c1cc(O)no1 | CP003435278649 | -18.7 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cc(Cl)no1)C(=O)c1cccc(N)c1C | CP003210540452 | -18.69 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
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