clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -72.94 187 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
CCC(CNC(=O)c1cc(OC)no1)NC(=O)c1cccc(C)c1Cl | CP003160378269 | -27.68 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1ccc(F)cc1C(=O)NC(C)CN(C)C(=O)c1cc(C(N)=O)no1 | CP002193422539 | -27.68 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cccc(C(F)F)c1)C(=O)c1cc(OCC)no1 | CP001068620993 | -27.67 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NCCNC(=O)c2ccno2)c(F)cc1N | CP003356781904 | -27.64 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cccc(C(=O)NCC(NC(=O)c2cc(COC)no2)C(C)C)c1 | CP000689922221 | -27.63 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NC(CNC(=O)c2ccc(C(F)F)cc2F)CC(C)C)on1 | CP001038915131 | -27.63 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NC[C@H](C)NC(=O)c1ccc(C)c(F)c1F | CP003442847552 | -27.62 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCN(CCNC(=O)c1cccc(CO)c1)C(=O)c1ccno1 | CP003076742111 | -27.6 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(C)cc(O)c1)C(=O)c1cc(Cl)no1 | CP003441059186 | -27.57 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1oncc1C)C(=O)c1cccc(OC)c1 | CP003462874537 | -27.56 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COC(=O)c1cc(C(=O)NC(C)CNC(=O)c2ccc(C)cc2F)on1 | CP002981062403 | -27.56 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccc(N)cc1O)C(=O)c1cc(Cl)no1 | CP003441059246 | -27.55 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)N[C@@H](C)CNC(=O)c1ccccc1NC | CP003443141914 | -27.53 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(Cl)ccc1O)C(=O)c1cc(Cl)no1 | CP003441059065 | -27.53 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(C(=O)NC(C)CNC(=O)c2oncc2C)cc1Cl | CP003455257609 | -27.53 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)N(C)CC(C)NC(=O)c2c(F)cccc2NC(N)=O)on1 | CP001207471144 | -27.52 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cccc(C(=O)N(C)CCN(C)C(=O)c2cc(C)no2)c1O | CP003273057709 | -27.52 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COC(=O)c1ccccc1C(=O)NCCN(C)C(=O)c1cc(C(C)(C)C)no1 | CP001091157427 | -27.5 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)N[C@@H](C)CNC(=O)c2ccc(NC(N)=O)cc2)on1 | CP002103598942 | -27.5 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C=CCOc1ccc(C(=O)NC(C)CNC(=O)c2ccno2)cc1 | CP003456566775 | -27.49 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1ccno1)NC(=O)c1cc(C)ccc1C | CP003103981769 | -27.48 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NC[C@H](C)NC(=O)c2cc(C(F)F)ccc2F)on1 | CP002837966251 | -27.48 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NC[C@@H](C)NC(=O)c1c(N)cc(F)cc1F | CP003380482288 | -27.48 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCCNC(=O)c2ccc(C)cc2)on1 | CP001680779779 | -27.47 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(O)ccc1F)C(=O)c1cc(Cl)no1 | CP003441059182 | -27.46 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1ccc(C(=O)NCC(CC(C)C)NC(=O)c2oncc2C)c(F)c1 | CP001954357280 | -27.45 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(=O)NCc1ccc(C(=O)N[C@@H](C)CNC(=O)c2ccno2)cc1 | CP003279567834 | -27.43 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N[C@@H](C)CNC(=O)c2cccc(C(F)F)c2F)on1 | CP003278409744 | -27.42 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCN(C)C(=O)c1ccc(F)cc1O)C(=O)c1cc(Cl)no1 | CP003438566711 | -27.41 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cccc(C(=O)NC(C)CN(C)C(=O)c2cc(C(C)C)no2)c1 | CP003281983076 | -27.38 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1oncc1C)NC(=O)c1cc(F)ccc1Cl | CP003429352070 | -27.37 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CN(C)C(=O)c1cc(C#N)ccc1O)NC(=O)c1cc(Cl)no1 | CP003282267125 | -27.34 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(F)c(C(=O)NCC(CC(C)C)NC(=O)c2ccno2)c(F)c1 | CP002082944674 | -27.33 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COC(=O)Nc1ccccc1C(=O)NCCNC(=O)c1cc(OC)no1 | CP002811309606 | -27.33 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cc(C(C)(C)C)no1)N(C)C(=O)c1ccccc1OCC#N | CP000202705206 | -27.32 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)c1cc(C(=O)N(C)CCNC(=O)c2ccc(Cl)cc2)on1 | CP003418642158 | -27.31 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCCN(C)C(=O)c1ccc(C)c(Cl)c1F | CP003214790928 | -27.31 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccccc1C(=O)NC[C@H](C)NC(=O)c1cc(C(C)C)no1 | CP003442445343 | -27.3 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N(CCN(C)C(=O)c2cc(Cl)cc(C)c2N)C(C)C)on1 | CP001631859696 | -27.29 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1ccccc1OC(F)F)C(=O)c1ccno1 | CP002886993353 | -27.25 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(COC)no1)NC(=O)c1cc(N)c(C)cc1Cl | CP002274489489 | -27.24 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1ccc(O)cc1O)NC(=O)c1cc(COC)no1 | CP000900478994 | -27.22 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(N)c(C)c1C(=O)NC(C)CNC(=O)c1cc(Cl)no1 | CP003454882489 | -27.22 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1ccccc1C(=O)NC[C@@H](C)NC(=O)c1cc(C(N)=O)no1 | CP003224947112 | -27.21 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccno1)C(=O)c1cc(Cl)cc(OC)c1 | CP003463707903 | -27.19 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1cccc(C)c1N)NC(=O)c1cc(OC)no1 | CP001986378161 | -27.19 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(F)cc1C(=O)NC(C)CNC(=O)c1ccno1 | CP003486709431 | -27.17 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)COc1ccc(C(=O)NC(C)CNC(=O)c2cc(Cl)no2)cc1 | CP002979404750 | -27.17 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NCC(C)N(C)C(=O)c2cccc(C(F)(F)F)c2)on1 | CP002630899597 | -27.16 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1ccc(C(=O)N(C)CCN(C(=O)c2oncc2C)C(C)C)cc1 | CP001632332053 | -27.15 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCC(CC)NC(=O)c2ccc(NC(N)=O)cc2)on1 | CP002273583672 | -27.13 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCC(CC)NC(=O)c2cc(F)c(F)c(OC)c2)on1 | CP002273584606 | -27.12 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccc(N)c(Cl)c1O)C(=O)c1cc(Cl)no1 | CP003277368954 | -27.1 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)N(C)CCN(C)C(=O)c2c(C)cccc2O)on1 | CP002829148309 | -27.1 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCSc1ccccc1C(=O)NCC(C)NC(=O)c1cc(Cl)no1 | CP003456630166 | -27.09 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NC[C@H](C)NC(=O)c2cccc(OC)c2C)on1 | CP003279951055 | -27.08 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N[C@H](C)CNC(=O)c2cc(C)c(F)c(C)c2)on1 | CP003225103661 | -27.07 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NC(C)CNC(=O)c2ccc(CF)cc2)on1 | CP003455042118 | -27.06 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NC(CNC(=O)c2ccc(O)cc2O)CC(C)C)on1 | CP001955161908 | -27.05 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)N(C)CCN(C)C(=O)c1c(F)cc(O)cc1F | CP002829556056 | -27.04 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CSc1cc(C(=O)NC(C)CNC(=O)c2cc(C)no2)ccc1N | CP003454625901 | -27.02 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCN(C)C(=O)c1cc(C(N)=O)no1)C(=O)c1ccc(C#N)cc1 | CP002829579951 | -27 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(F)c(C(=O)N(C)CCNC(=O)c2cc(C(N)=O)no2)c1F | CP002938863957 | -27 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cc(Cl)ccc1OC)C(=O)c1cc(CC)no1 | CP002077697961 | -26.99 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NC[C@H](C)NC(=O)c1ccc(N(C)C)c(F)c1 | CP002836544125 | -26.98 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(C(N)=O)no1)C(=O)c1cc(C)ccc1O | CP002880906781 | -26.98 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCOc1cccc(C(=O)NCCNC(=O)c2oncc2CC)c1 | CP003257957663 | -26.93 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NC(C)CN(C)C(=O)c2ccc(N)c(F)c2)on1 | CP002841559988 | -26.93 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)(C)C(CNC(=O)c1ccccc1C(F)F)NC(=O)c1cc(Cl)no1 | CP001633876602 | -26.92 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cccc(C(=O)NC(C)CNC(=O)c2cc(C(C)(C)C)no2)c1 | CP002309381291 | -26.92 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)N(C)CCN(C)C(=O)c1cccc(F)c1N | CP003273912177 | -26.9 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@@H](CNC(=O)c1c(F)cc(F)cc1F)NC(=O)c1cc(C(N)=O)no1 | CP002838472416 | -26.89 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(N)c(C(=O)N(C)C(C)CNC(=O)c2cc(C)no2)cc1OC | CP001982610717 | -26.89 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NCC(C)N(C)C(=O)c1ccc(OCC(C)C)cc1 | CP001950159995 | -26.87 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NC[C@H](C)NC(=O)c1cc(SC)ccc1C | CP003280256040 | -26.86 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(C(C)(C)C)no1)C(=O)c1c(C)cc(F)cc1C | CP001063342535 | -26.86 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1ccc(N)c(C(=O)NCCNC(=O)c2cc(OCC)no2)c1 | CP002812384716 | -26.85 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NCCNC(=O)c2ccc(N)c(N)c2)on1 | CP003480760955 | -26.84 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1ccc(NC(C)=O)cc1F)C(=O)c1oncc1C | CP001070555907 | -26.84 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NCC(C)NC(=O)c2cc(C)ccc2N)on1 | CP003454809544 | -26.84 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@@H](CNC(=O)c1ccc(Cl)cc1O)NC(=O)c1cc(C(N)=O)no1 | CP003280401437 | -26.83 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)N[C@@H](C)CNC(=O)c1cccc(CC#N)c1 | CP003442384330 | -26.83 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)N[C@H](C)CNC(=O)c2cccc(C)c2)on1 | CP003501276945 | -26.81 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1oncc1C)NC(=O)c1ccc(CO)cc1 | CP003429352490 | -26.81 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NCC(C)NC(=O)c2cc(C(C)C)ccc2O)on1 | CP003314051794 | -26.8 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cccc(F)c1C(=O)NC(C)CN(C)C(=O)c1cc(C(C)(C)C)no1 | CP001207536167 | -26.79 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)NC[C@@H](C)NC(=O)c2ccc(OC)c(OC)c2)on1 | CP002157605697 | -26.78 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(F)cc1C(=O)N[C@H](C)CNC(=O)c1cc(C)no1 | CP003379850389 | -26.78 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)c1cc(C(=O)N[C@@H](C)CNC(=O)c2ccc(Cl)c(F)c2O)on1 | CP002837146752 | -26.77 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)N[C@@H](C)CNC(=O)c2ccc(C(C)(F)F)cc2)on1 | CP002838778384 | -26.74 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCC(CC)NC(=O)c2ccc(N)c(Cl)c2O)on1 | CP002617757828 | -26.74 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NCCNC(=O)c2ccc(N(C)C)c(F)c2)on1 | CP002811667115 | -26.71 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)Cc1ccccc1C(=O)NC(C)CNC(=O)c1cc(C(N)=O)no1 | CP002309271981 | -26.71 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCC(C)N(C)C(=O)c2c(F)ccc(OC)c2F)on1 | CP001950636214 | -26.7 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NCC(C)NC(=O)c2cccc(CC#N)c2)on1 | CP002980692047 | -26.68 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)N(CC)CCNC(=O)c2ccc(OC)cc2F)on1 | CP002880103737 | -26.67 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1ccc(C(=O)N(C)CCN(C(=O)c2ccno2)C(C)C)cc1O | CP001633169571 | -26.64 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(Cl)no1)C(=O)c1ccc(CF)cc1 | CP003462669996 | -26.64 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NCC(NC(=O)c2cccc(C)c2O)C(C)C)on1 | CP002090817304 | -26.63 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)c1ccc(O)c(C(=O)NCCN(C)C(=O)c2cc(C(C)(C)C)no2)c1 | CP001091157490 | -26.63 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
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