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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