clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -72.94 187 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
COc1ccccc1C(=O)NC(CNC(=O)c1oncc1C)CC(C)C | CP002634292735 | -31.44 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NCC(CC)NC(=O)c2cc(O)ccc2Cl)on1 | CP002616750145 | -31.43 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
O=C(NCCNC(=O)c1ccc(F)cc1Cl)c1cc(Cl)no1 | CP003480914660 | -31.4 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cc(C(C)(C)C)no1)NC(=O)c1ccc(F)c(N)c1 | CP002981766221 | -31.38 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)N[C@H](C)CNC(=O)c2cccc(F)c2)on1 | CP003501271864 | -31.37 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NC[C@H](C)NC(=O)c1c(Cl)cccc1Cl | CP003442026738 | -31.31 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1oncc1C)C(=O)c1cc(Cl)ccc1C | CP003462874691 | -31.3 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NCCNC(=O)c2cc(N)c(N)cc2F)on1 | CP003355581439 | -31.29 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(C(=O)N[C@H](C)CNC(=O)c2ccno2)c(N)c1Cl | CP003502560537 | -31.24 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NC(CNC(=O)c1ccc(C#N)cc1)CC(C)C | CP001954962109 | -31.15 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CNc1ccc(Cl)c(C(=O)N(C)C(C)CNC(=O)c2cc(C)no2)c1 | CP003102339078 | -31.07 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)N(C)CC(C)NC(=O)c1ccc(C)c(NC(C)=O)c1 | CP001207542109 | -31.07 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCc1ccc(C(=O)NCCN(CCC)C(=O)c2cc(Cl)no2)cc1 | CP002078414802 | -31.06 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NC(CNC(=O)c1c(Cl)cccc1Cl)C(C)C | CP002826192937 | -31.02 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cc(Cl)no1)N(C)C(=O)c1cccc(C#N)c1 | CP003414899347 | -31.01 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COC(=O)c1cc(C(=O)NC[C@@H](C)NC(=O)c2cccc(C(C)(F)F)c2)on1 | CP001202685184 | -30.95 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NC(CNC(=O)c2ccccc2CO)C(C)C)on1 | CP002827446014 | -30.95 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)N[C@@H](C)CNC(=O)c2cc(Cl)c(F)cc2O)on1 | CP003280678166 | -30.88 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCCN(CC)C(=O)c1cccc(C#N)c1 | CP003207280662 | -30.87 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1oncc1CC)NC(=O)c1ccc(C(F)F)cc1 | CP000899144545 | -30.85 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)N[C@@H](C)CNC(=O)c2c(F)cc(O)cc2F)on1 | CP002837509909 | -30.79 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NC(CNC(=O)c1ccc(F)cc1C)C(C)C | CP002826430532 | -30.79 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Nc1cc(F)c(C(=O)NCCNC(=O)c2ccno2)c(F)c1 | CP003481519429 | -30.75 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)NC(C)CNC(=O)c2ccc(OC)cc2Cl)on1 | CP002980090182 | -30.74 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CN(C)C(=O)c1cc(C(C)(C)C)no1)NC(=O)c1c(O)cccc1Cl | CP001846842115 | -30.73 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1ccc(OCC)cc1)C(=O)c1oncc1C | CP002885611294 | -30.72 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NCC(NC(=O)c2cc(C)ccc2C)C(C)C)on1 | CP002090816864 | -30.61 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCC(C)NC(=O)c1ccc(OC)c(C)c1 | CP003315997805 | -30.6 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cccc(C(=O)NC(C)CNC(=O)c2ccno2)c1Cl | CP003486709304 | -30.6 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CSc1ccc(N)cc1C(=O)N[C@H](C)CNC(=O)c1oncc1C | CP003380482722 | -30.59 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NC[C@@H](C)NC(=O)c2cc(N)cc(F)c2)on1 | CP003380034423 | -30.52 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(Cl)c(N)c(C(=O)NC(C)CN(C)C(=O)c2cc(C(N)=O)no2)c1 | CP001846822464 | -30.48 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NCCNC(=O)c1c(F)cc(C#N)cc1F | CP003144543489 | -30.45 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
O=C(NCCNC(=O)c1cc(Cl)no1)c1ccc(C(F)F)cc1 | CP003355934338 | -30.43 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccc(Cl)c(C)c1)C(=O)c1oncc1C | CP003463110533 | -30.39 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C=CCCCc1ccc(C(=O)N[C@@H](C)CNC(=O)c2oncc2CC)cc1 | CP002191355036 | -30.38 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1ccc(C(=O)NC[C@@H](C)NC(=O)c2cc(Cl)no2)c(N)c1 | CP003441325774 | -30.38 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(Cl)cc(C(=O)NC(C)CNC(=O)c2cc(C(C)(C)C)no2)c1 | CP002309381156 | -30.36 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NC[C@@H](C)NC(=O)c2cc(Cl)no2)ccc1F | CP003380944139 | -30.36 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCC(C)N(C)C(=O)c1ccccc1C(C)O | CP002633310837 | -30.33 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NC[C@@H](C)NC(=O)c1cccc(N)c1N | CP003501716129 | -30.32 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N[C@@H](C)CNC(=O)c2cc(N)cc(F)c2)on1 | CP003441936606 | -30.31 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)Oc1ccc(C(=O)NC[C@@H](C)NC(=O)c2cc(C(C)C)no2)cc1 | CP002153996811 | -30.29 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1ccc(C(=O)NC[C@@H](C)NC(=O)c2ccno2)cc1 | CP003501521223 | -30.27 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NCC(C)N(C)C(=O)c2cc(N)ccc2Cl)on1 | CP003102374545 | -30.24 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1oncc1C)C(=O)c1cc(OC)c(O)c(OC)c1 | CP002070614241 | -30.23 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1ccc(C(=O)NC(C)CN(C)C(=O)c2cc(C(N)=O)no2)cc1 | CP002192231102 | -30.21 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(OC)no1)C(=O)c1cc(N)c(O)c(F)c1 | CP002879169715 | -30.21 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NC[C@@H](C)NC(=O)c1c(F)cc(F)cc1F | CP003380481878 | -30.16 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1cc(C)no1)NC(=O)c1cc(Cl)ccc1C | CP002671503234 | -30.08 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(C(=O)N[C@@H](C)CNC(=O)c2cc(C(C)(C)C)no2)cc1CC | CP001203241353 | -30.06 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C)c(C(=O)NCC(CC(C)C)NC(=O)c2cc(Cl)no2)c(C)c1 | CP001954066547 | -30.06 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(Cl)cc(C(=O)N[C@H](C)CNC(=O)c2cc(C(C)C)no2)c1 | CP002761103987 | -30.06 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COC(=O)c1cc(C(=O)N(C)CC(C)NC(=O)c2cccc(N(C)C)c2)on1 | CP001206188869 | -30.05 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N[C@H](C)CNC(=O)c2c(F)cccc2Cl)on1 | CP003501511164 | -30.04 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccc(N)cc1C)C(=O)c1cc(COC)no1 | CP002835112878 | -30.03 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)N[C@H](C)CNC(=O)c2ccc(C)c(Cl)c2F)on1 | CP003225912686 | -29.97 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(F)cc(C)c1C(=O)NCCNC(=O)c1ccno1 | CP003481518950 | -29.96 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1ccno1)NC(=O)c1ccc(CC)cc1 | CP003103982906 | -29.93 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NC[C@@H](C)NC(=O)c2ccc(C)c(Cl)c2N)on1 | CP003224865347 | -29.91 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)N[C@@H](C)CNC(=O)c1ccc(C(F)F)cc1F | CP003279256791 | -29.91 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NCC(NC(=O)c1cc(O)cc(C#N)c1)C(C)C | CP002826520906 | -29.87 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCC(CC)NC(=O)c1ccc(F)cc1N | CP003161544920 | -29.87 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@@H](CNC(=O)c1cc(F)cc(N)c1N)NC(=O)c1cc(Cl)no1 | CP003442008874 | -29.79 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(N)ccc1C(=O)NCC(CC(C)C)NC(=O)c1cc(Cl)no1 | CP001954067090 | -29.78 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCC(CC)NC(=O)c2cc(N)ccc2C)on1 | CP003161789923 | -29.75 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1c(F)ccc(Cl)c1C(=O)NC(CNC(=O)c1ccno1)C(C)C | CP003272648967 | -29.74 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NCC(C)N(C)C(=O)c1ccc(O)cc1 | CP003494789020 | -29.7 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1ccc(CNC(N)=O)cc1)C(=O)c1cc(OC)no1 | CP001061655140 | -29.68 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(C(F)F)ccc1F)NC(=O)c1oncc1C | CP002617111587 | -29.68 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)C(CNC(=O)c1ccc(F)cc1)NC(=O)c1cc(C(C)(C)C)no1 | CP002089717627 | -29.68 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NC[C@H](C)NC(=O)c2cccc(Cl)c2C)on1 | CP003442916649 | -29.66 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1oncc1C)NC(=O)c1cccc(Cl)c1OC | CP003160811684 | -29.6 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NC(CNC(=O)c1c(Cl)ccc(F)c1C)C(C)C | CP002826700169 | -29.58 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NC[C@@H](C)NC(=O)c1ccc(C(F)F)c(F)c1 | CP002762378305 | -29.57 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(O)cc(C#N)c1)C(=O)c1ccno1 | CP003441212868 | -29.57 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1cc(F)c(CO)c(F)c1)NC(=O)c1cc(C)no1 | CP000898777792 | -29.57 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCOc1ccc(C(=O)NC(C)CNC(=O)c2cc(Cl)no2)cc1 | CP002979404777 | -29.56 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCC(C)NC(=O)c1cc(N)ccc1Cl | CP003456015220 | -29.51 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NCCNC(=O)c2cc(N(C)C)ccc2N)on1 | CP002812384724 | -29.48 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NC[C@@H](C)NC(=O)c1c(F)cccc1NC(C)=O | CP002156260342 | -29.46 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NCC(C)NC(=O)c2c(O)cccc2Cl)on1 | CP003366304530 | -29.45 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCC(C)N(C)C(=O)c1c(OC)cccc1OC | CP001950112588 | -29.45 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1cc(C)ccc1Cl)NC(=O)c1oncc1CC | CP001987314649 | -29.45 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CSc1ccc(N)cc1C(=O)N[C@H](C)CNC(=O)c1ccno1 | CP003502560504 | -29.44 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1ccccc1C(C)=O)NC(=O)c1ccno1 | CP002672275116 | -29.41 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
O=C(CF)c1ccc(C(=O)NCCNC(=O)c2ccno2)cc1 | CP003356782056 | -29.37 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1ccc(F)c(C(=O)NCC(NC(=O)c2ccno2)C(C)C)c1F | CP002826430835 | -29.37 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CSc1cccc(F)c1C(=O)NCC(C)NC(=O)c1cc(Cl)no1 | CP003456025032 | -29.36 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1ccc(C(C)(C)C)cc1)NC(=O)c1oncc1C | CP002615844184 | -29.34 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)N(C)CC(C)NC(=O)c2ccc(N)c(F)c2)on1 | CP002530740939 | -29.34 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N(C)CCN(C)C(=O)c2c(C)ccc(Cl)c2N)on1 | CP002828479033 | -29.33 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CNc1ccc(C(=O)NC(CNC(=O)c2cc(Cl)no2)C(C)C)cc1F | CP002826179614 | -29.32 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NCC(CC(C)C)NC(=O)c2oncc2C)ccc1C | CP001954357290 | -29.3 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(C(=O)NC(C)CN(C)C(=O)c2cc(C(C)C)no2)c(N)c1Cl | CP001846595618 | -29.3 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cc(C(C)(C)C)no1)NC(=O)c1cc(Cl)ccc1F | CP002981765863 | -29.29 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCNc1ccc(Cl)cc1C(=O)N[C@H](C)CNC(=O)c1cc(COC)no1 | CP002157606273 | -29.28 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NC[C@H](C)NC(=O)c1cc(F)cc(F)c1 | CP003442059685 | -29.27 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NC(C)CN(C)C(=O)c1cc(F)cc(C(=O)OC)c1 | CP001207856594 | -29.27 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NCC(C)N(C)C(=O)c2c(C)cccc2C)on1 | CP003170725623 | -29.27 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
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