clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -87.36 10k | scaffold stringlengths 0 100 |
|---|---|---|---|
CCc1cc(C(=O)N2CCC(CN(C)C(=O)CCc3cnn(C)c3)C2)n(C)n1 | CP001134305766 | -35.98 | O=C(CCc1cn[nH]c1)NCC1CCN(C(=O)c2ccn[nH]2)C1 |
Cc1n[nH]c(C)c1CCC(=O)NCC1CCN(C(=O)c2cc(O)nn2C)C1 | CP002317647351 | -34.21 | O=C(CCc1cn[nH]c1)NCC1CCN(C(=O)c2ccn[nH]2)C1 |
CCn1nccc1C(=O)N1CCC(CN(C)C(=O)CCc2cnn(C)c2C)C1 | CP001133945652 | -32.67 | O=C(CCc1cn[nH]c1)NCC1CCN(C(=O)c2ccn[nH]2)C1 |
Cc1cc[nH]c1C(=O)N1CC2C(CNC(=O)C(C)(C)CS(N)(=O)=O)C2C1 | CP002677188274 | -43.77 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CO[C@H](C)C(=O)NCC1C2CN(C(=O)c3cc(C(C)=O)cn3C)CC12 | CP003059931284 | -41.64 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
C=CCC(C(=O)NCC1C2CN(C(=O)c3ccc(C)[nH]3)CC12)N(C)C | CP003059986079 | -41.49 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
COCCCC(C)C(=O)NCC1C2CN(C(=O)c3ccc(C(=O)OC)[nH]3)CC12 | CP001073948042 | -41.3 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
C=CC(O)C(=O)NCC1C2CN(C(=O)c3cc(CC)c[nH]3)CC12 | CP003496149737 | -39.76 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(=O)c1ccc(C(=O)N2CC3C(CNC(=O)C(F)C(F)(F)F)C3C2)[nH]1 | CP002677019647 | -38.7 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCc1c[nH]c(C(=O)N2CC3C(CNC(=O)C(C)CS(C)(=O)=O)C3C2)c1 | CP002676593573 | -38.41 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCc1ccc(C(=O)N2CC3C(CNC(=O)CCS(=O)(=O)N(C)C)C3C2)[nH]1 | CP001993572223 | -37.82 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCC(F)(F)CC(=O)NCC1C2CN(C(=O)c3ccc(C(N)=O)[nH]3)CC12 | CP002677544899 | -37.56 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
C=C(C)C(C)(C)C(=O)NCC1C2CN(C(=O)c3[nH]ccc3C)CC12 | CP003417570553 | -37.44 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(C)Cc1c[nH]c(C(=O)N2CC3C(CNC(=O)CCCCCO)C3C2)c1 | CP001994582577 | -37.22 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCCc1ccc(C(=O)N2CC3C(CNC(=O)CNC(=O)CC)C3C2)[nH]1 | CP002676400766 | -36.83 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCC(C)CC(C)C(=O)NCC1C2CN(C(=O)c3ccc(C(F)(F)F)[nH]3)CC12 | CP001075566686 | -36.72 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
N#Cc1ccc(C(=O)N2CC3C(CNC(=O)CCF)C3C2)[nH]1 | CP003185042191 | -36.72 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CSCCCCC(=O)NCC1C2CN(C(=O)c3[nH]c(C)cc3C)CC12 | CP003059824047 | -36.35 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(C)CCC(=O)NCC1C2CN(C(=O)c3cc(Cl)c[nH]3)CC12 | CP003495983898 | -36.19 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(C)CC(C)C(=O)NCC1C2CN(C(=O)c3ccc(S(C)(=O)=O)[nH]3)CC12 | CP001993765786 | -36.11 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
C=CCC(=O)NCC1C2CN(C(=O)c3cc(C(C)=O)c[nH]3)CC12 | CP003496104843 | -35.69 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(C(=O)NCC1C2CN(C(=O)c3ccc[nH]3)CC12)C(C)(C)C | CP003496072211 | -35.46 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CS(=O)(=O)NCCCC(=O)NCC1C2CN(C(=O)c3ccc(C#N)[nH]3)CC12 | CP001994730422 | -35.32 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCC=CC=CC(=O)NCC1C2CN(C(=O)c3cc(C(C)=O)c[nH]3)CC12 | CP002677780990 | -35.06 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCn1cc(Cl)cc1C(=O)N1CC2C(CNC(=O)C(C)OC)C2C1 | CP003417437799 | -35.03 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCOC(C)C(=O)NCC1C2CN(C(=O)c3cc(Cl)c[nH]3)CC12 | CP003495994095 | -34.91 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
COCC(C)CC(=O)NCC1C2CN(C(=O)c3cc(Br)c[nH]3)CC12 | CP003417530564 | -34.86 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(=O)c1ccc(C(=O)N2CC3C(CNC(=O)C(C)(C)S(C)(=O)=O)C3C2)[nH]1 | CP001993839805 | -34.79 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(C)(C)CCC(=O)NCC1C2CN(C(=O)c3ccc[nH]3)CC12 | CP003496034258 | -34.7 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCc1c[nH]c(C(=O)N2CC3C(CNC(=O)C=C(C)C)C3C2)c1 | CP003495980718 | -34.6 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(C(=O)NCC1C2CN(C(=O)c3cc(C#N)c[nH]3)CC12)C(C)(C)C | CP003059634337 | -34.55 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCN(CC)CCC(=O)NCC1C2CN(C(=O)c3cc(C#N)c[nH]3)CC12 | CP002677101463 | -34.46 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
COCC(O)C(=O)NCC1C2CN(C(=O)c3cccn3C)CC12 | CP003496088237 | -34.42 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCc1ccc(C(=O)N2CC3C(CNC(=O)CNS(=O)(=O)CC)C3C2)[nH]1 | CP002677025489 | -34.42 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
C=CCCC(=O)NCC1C2CN(C(=O)c3cc(CN(C)C)c[nH]3)CC12 | CP003059276784 | -34.29 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
COC(=O)c1c(C)[nH]c(C(=O)N2CC3C(CNC(=O)[C@H](O)C(C)C)C3C2)c1C | CP001073496201 | -34.28 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
NC(=O)c1c[nH]c(C(=O)N2CC3C(CNC(=O)CCCCF)C3C2)c1 | CP003059986429 | -34.28 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCCn1cccc1C(=O)N1CC2C(CNC(=O)CCCCC(C)CC)C2C1 | CP001074023542 | -34.13 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(C)CC(C)OCCC(=O)NCC1C2CN(C(=O)c3cc(C#N)c[nH]3)CC12 | CP001073996689 | -34.02 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
Cc1cc(C(=O)N2CC3C(CNC(=O)C(C)(C)C)C3C2)[nH]c1C | CP003496024768 | -34 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCC(=O)NCC1C2CN(C(=O)c3ccc(C(C)(C)C)[nH]3)CC12 | CP003495965860 | -33.87 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
Cc1cc(C)c(C(=O)N2CC3C(CNC(=O)C(C)(C)C)C3C2)[nH]1 | CP003496024500 | -33.78 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCc1ccc(C(=O)N2CC3C(CNC(=O)C(C)C(C)CC)C3C2)[nH]1 | CP003059448521 | -33.53 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
COC(=O)c1ccc(C(=O)N2CC3C(CNC(=O)C(CO)C(C)C)C3C2)n1C | CP001074650073 | -33.48 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCCCCC(=O)NCC(=O)NCC1C2CN(C(=O)c3[nH]ccc3C)CC12 | CP001994955824 | -33.47 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
Cc1cc[nH]c1C(=O)N1CC2C(CNC(=O)CSC(=N)N)C2C1 | CP003496140109 | -33.18 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(C)=C(C)C(=O)NCC1C2CN(C(=O)c3[nH]c(C)c(C)c3C)CC12 | CP003059729117 | -33.14 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(F)(F)CC(=O)NCC1C2CN(C(=O)c3cc(C(N)=O)c[nH]3)CC12 | CP003059586307 | -32.91 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
Cn1cccc1C(=O)N1CC2C(CNC(=O)CC(C(F)F)C(C)(C)C)C2C1 | CP001995376815 | -32.88 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(C)CC(C)C(=O)NCC1C2CN(C(=O)c3ccc(C(C)(C)C)[nH]3)CC12 | CP001993765927 | -32.86 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
Cc1cc(C)c(C(=O)N2CC3C(CNC(=O)[C@H](C)NC(N)=O)C3C2)[nH]1 | CP003059334837 | -32.77 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(=O)NCCC(=O)NCC1C2CN(C(=O)c3cc(Cl)cn3C)CC12 | CP003059723255 | -32.72 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(=O)c1c(C)[nH]c(C(=O)N2CC3C(CNC(=O)[C@H](C)O)C3C2)c1C | CP003059878818 | -32.71 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
C=CCC(C)C(=O)NCC1C2CN(C(=O)c3cccn3C)CC12 | CP003496155003 | -32.67 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CSCC(=O)NCC1C2CN(C(=O)c3cc(C(N)=O)c[nH]3)CC12 | CP003495982090 | -32.64 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCNC(=O)CCCC(=O)NCC1C2CN(C(=O)c3ccc[nH]3)CC12 | CP003059424313 | -32.57 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(C)C(=O)NCC1C2CN(C(=O)c3cc(F)c[nH]3)CC12 | CP001303941721 | -31.91 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCCC(CCC)CC(=O)NCC1C2CN(C(=O)c3ccc(C)[nH]3)CC12 | CP002677172420 | -31.88 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CNS(=O)(=O)CC(=O)NCC1C2CN(C(=O)c3cc(C(C)=O)c[nH]3)CC12 | CP002676569682 | -31.86 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCC(CC(=O)NCC1C2CN(C(=O)c3[nH]ccc3C)CC12)CN(C)C | CP002677723206 | -31.8 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(CCO)C(=O)NCC1C2CN(C(=O)c3cc(Br)c[nH]3)CC12 | CP003496170359 | -31.73 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
Cn1cccc1C(=O)N1CC2C(CNC(=O)CNC(=O)C(C)(C)C)C2C1 | CP002676556723 | -31.64 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCn1cccc1C(=O)N1CC2C(CNC(=O)C(C)C)C2C1 | CP003184978196 | -31.63 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
O=C(NCC1C2CN(C(=O)c3cc(Cl)c[nH]3)CC12)C(F)OC(F)(F)F | CP003060061418 | -31.55 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
COC(=O)NCC(=O)NCC1C2CN(C(=O)c3ccc(C#N)[nH]3)CC12 | CP003059256654 | -31.44 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
COCC(C)(C)C(=O)NCC1C2CN(C(=O)c3[nH]c(C)c(C(C)=O)c3C)CC12 | CP001074160417 | -31.4 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCC(CC)C(C)C(=O)NCC1C2CN(C(=O)c3cc(CC(C)C)c[nH]3)CC12 | CP001074119096 | -31.24 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCCCC(C)(F)C(=O)NCC1C2CN(C(=O)c3cccn3C)CC12 | CP003059509405 | -31.21 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
COCC(C)(O)C(=O)NCC1C2CN(C(=O)c3cc(C(C)=O)cn3C)CC12 | CP001994406912 | -31.18 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCC(C)CCCCC(=O)NCC1C2CN(C(=O)c3cc(C)c(C)[nH]3)CC12 | CP001993883161 | -31.17 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCc1ccc(C(=O)N2CC3C(CNC(=O)CCOCCN(C)C)C3C2)[nH]1 | CP001995349878 | -31.16 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCC(O)CC(=O)NCC1C2CN(C(=O)c3cc(C#N)c[nH]3)CC12 | CP003417668898 | -30.67 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(=O)c1c[nH]c(C(=O)N2CC3C(CNC(=O)CSC(F)F)C3C2)c1 | CP003059699867 | -30.64 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCc1ccc(C(=O)N2CC3C(CNC(=O)CNC(=O)OC)C3C2)[nH]1 | CP003059257184 | -30.52 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCn1cccc1C(=O)N1CC2C(CNC(=O)CCC(C)(C)C)C2C1 | CP003059437711 | -30.44 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCS(=O)(=O)NCC(=O)NCC1C2CN(C(=O)c3ccc(COC)[nH]3)CC12 | CP001994268226 | -30.42 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCc1ccc(C(=O)N2CC3C(CNC(=O)CC(C)(C)C(C)(F)F)C3C2)[nH]1 | CP001995191532 | -30.01 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCCC(C(=O)NCC1C2CN(C(=O)c3cccn3CCC)CC12)N(C)C | CP001994452643 | -29.89 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCC(C)(OC)C(=O)NCC1C2CN(C(=O)c3ccc[nH]3)CC12 | CP003496079432 | -29.87 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCCOCC(=O)NCC1C2CN(C(=O)c3ccc(C(=O)OC)n3C)CC12 | CP001993284807 | -29.54 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCCCC(C)C(=O)NCC1C2CN(C(=O)c3cccn3CC)CC12 | CP003059346051 | -29.23 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
COCC(O)C(=O)NCC1C2CN(C(=O)c3[nH]c(C)c(C(C)=O)c3C)CC12 | CP001994503736 | -29.13 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCSCC(=O)NCC1C2CN(C(=O)c3ccc(C(=O)OC)n3C)CC12 | CP002677213018 | -28.76 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(=O)c1c(C)[nH]c(C(=O)N2CC3C(CNC(=O)C=CCF)C3C2)c1C | CP002677747237 | -27.36 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CCc1c(C(=O)N2CC3C(CNC(=O)CSC)C3C2)[nH]c(C)c1C(C)=O | CP002676300031 | -25.45 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
CC(=O)NCC(=O)NCC1C2CN(C(=O)c3[nH]c(C)c(C(C)=O)c3C)CC12 | CP001993170913 | -25.31 | O=C(c1ccc[nH]1)N1CC2CC2C1 |
Cc1nc(C)c(C(=O)N(C)C2CCN(C(=O)C3CNc4ccccc4O3)CC2)o1 | CP000158847284 | -42.39 | O=C(NC1CCN(C(=O)C2CNc3ccccc3O2)CC1)c1cnco1 |
Cc1sc(C(=O)NC2CCCN(C(=O)CC3CCOC3)CC2)nc1O | CP003053676297 | -57.56 | O=C(NC1CCCN(C(=O)CC2CCOC2)CC1)c1nccs1 |
COC(C(=O)N1CCCC(NC(=O)c2nc(O)c(C)s2)CC1)C1CCOC1 | CP001166893604 | -50.99 | O=C(NC1CCCN(C(=O)CC2CCOC2)CC1)c1nccs1 |
CN(C(=O)c1nccs1)C1CCCN(C(=O)C(F)C2CCOC2)CC1 | CP003098326867 | -45.41 | O=C(NC1CCCN(C(=O)CC2CCOC2)CC1)c1nccs1 |
Cn1cnc(Cl)c1-c1noc(-c2cc(=O)[nH]c3c2CCCC3)n1 | CP001557175207 | -36.34 | O=c1cc(-c2nc(-c3cnc[nH]3)no2)c2c([nH]1)CCCC2 |
Cc1n[nH]c(CC(=O)N2CCC[C@]2(C)CNC(=O)Cc2ccnc(F)c2)n1 | CP001765904425 | -27.52 | O=C(Cc1ccncc1)NCC1CCCN1C(=O)Cc1ncn[nH]1 |
CC(=CC(=O)N(CCCNC(=O)c1cncnc1)C1CC1)c1ccccc1 | CP001971129603 | -38.81 | O=C(NCCCN(C(=O)C=Cc1ccccc1)C1CC1)c1cncnc1 |
CN(C(=O)C(=O)N1CCC2(CCCC2)C1)[C@H]1CC[C@H](c2ccccc2)CC1 | CP001290343473 | -34.84 | O=C(N[C@H]1CC[C@H](c2ccccc2)CC1)C(=O)N1CCC2(CCCC2)C1 |
Cc1ccc2c(c1)N(C)CCN2C(=O)N1CCCCC1C1CC1 | CP002896290056 | -25.12 | O=C(N1CCNc2ccccc21)N1CCCCC1C1CC1 |
CN1CCN(C(=O)N2CCCCC2C2CC2)c2cc(Cl)ccc21 | CP002896281327 | -24.85 | O=C(N1CCNc2ccccc21)N1CCCCC1C1CC1 |
O=C(NC1CCC2(CC1)CN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C2)c1c[nH]nn1 | CP001851799967 | -35.15 | O=C(NC1CCC2(CC1)CN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C2)c1c[nH]nn1 |
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