clean_smiles
stringlengths 18
103
| id
stringlengths 14
14
| value
float64 -72.94
187
⌀ | scaffold
stringlengths 0
100
|
|---|---|---|---|
Cn1nc(C(=O)N2CCC(CNC(=O)CC3COCCO3)C2(C)C)nc1O
|
CP001699487309
| -25.19
|
O=C(CC1COCCO1)NCC1CCN(C(=O)c2nc[nH]n2)C1
|
CC(=Cc1c[nH]cn1)C(=O)N1CC(N(C)C(=O)c2cccc3nncn23)C1
|
CP002019132717
| -30.53
|
O=C(NC1CN(C(=O)C=Cc2c[nH]cn2)C1)c1cccc2nncn12
|
Cc1cccn2cc(C(=O)N3C4CCC3CC(N(C)c3ncc(O)cn3)C4)cc12
|
CP000291350941
| -32.87
|
O=C(c1cc2ccccn2c1)N1C2CCC1CC(Nc1ncccn1)C2
|
N#Cc1cn[nH]c1C(=O)N1CCC(CCNC(=O)C2(n3cnnn3)CC2)CC1
|
CP001027173387
| -26.55
|
O=C(c1ccn[nH]1)N1CCC(CCNC(=O)C2(n3cnnn3)CC2)CC1
|
Cn1nccc1C(=O)N1CCC(CCNC(=O)C2(n3cnnn3)CC2)CC1
|
CP001940966774
| -19.56
|
O=C(c1ccn[nH]1)N1CCC(CCNC(=O)C2(n3cnnn3)CC2)CC1
|
C[C@H](NC(=O)CCC1CCOC1)C1CN(C(=O)C2CCCCC(=O)C2)C1
|
CP002641481289
| -21.8
|
O=C1CCCCC(C(=O)N2CC(CNC(=O)CCC3CCOC3)C2)C1
|
CC(C)CC1(CNC(=O)c2cnnn2C2CCNCC2)CC1
|
CP002179502788
| -40.5
|
O=C(NCC1CC1)c1cnnn1C1CCNCC1
|
O=C(CCCOc1ccccc1)NC1CCC2CC1CN2C(=O)C=CCF
|
CP001754833618
| -20.32
|
O=C(CCCOc1ccccc1)NC1CCC2CC1CN2
|
CCn1ccnc1C(=O)NC1CCOC(C2CCCN(C(=O)c3ccc[nH]3)C2)C1
|
CP000107910465
| -25.35
|
O=C(NC1CCOC(C2CCCN(C(=O)c3ccc[nH]3)C2)C1)c1ncc[nH]1
|
CCN(CC1CCN(C(=O)COCC2CCOC2)CC1)C(=O)c1cc(O)no1
|
CP000811729848
| -10.95
|
O=C(NCC1CCN(C(=O)COCC2CCOC2)CC1)c1ccno1
|
CC(C)c1[nH]ccc1C(=O)N1CC2(CC(NC(=O)C3CCCCN3C)CO2)C1
|
CP000957194481
| -27.9
|
O=C(NC1COC2(C1)CN(C(=O)c1cc[nH]c1)C2)C1CCCCN1
|
O=C(N=S1(=O)CCC2(C1)OCCO2)c1cc(C2CCC2)no1
|
CP001676997374
| -22.29
|
O=C(N=S1(=O)CCC2(C1)OCCO2)c1cc(C2CCC2)no1
|
CN1CCC(C(=O)N2CC(CNC(=O)C3CNc4ccccc43)C2)CC1=O
|
CP002449217373
| -20.48
|
O=C1CC(C(=O)N2CC(CNC(=O)C3CNc4ccccc43)C2)CCN1
|
CCCCCC(=O)NCC(=O)N1CCOCC(NC(=O)CCn2cnnn2)C1
|
CP000999077990
| -28.52
|
O=C(CCn1cnnn1)NC1CNCCOC1
|
O=C(CCn1cnnn1)NC1COCCN(C(=O)CCCCC(F)(F)F)C1
|
CP002128526590
| -24.03
|
O=C(CCn1cnnn1)NC1CNCCOC1
|
CN(c1ncc(Cl)c(=O)[nH]1)C1CCN(C(=O)C2(C)CCC(F)(F)C2)C1
|
CP001578273679
| -27.29
|
O=C(C1CCCC1)N1CCC(Nc2nccc(=O)[nH]2)C1
|
CC(=O)NC1(C(=O)N2CCC(Nc3ncc(Cl)c(=O)[nH]3)C2)CCCC1
|
CP002387171288
| -18.33
|
O=C(C1CCCC1)N1CCC(Nc2nccc(=O)[nH]2)C1
|
COCCN(C(=O)c1csnn1)C1CCN(C(=O)c2ncc(F)cn2)CC1
|
CP002207945668
| -26.4
|
O=C(NC1CCN(C(=O)c2ncccn2)CC1)c1csnn1
|
CC(CNC(=O)c1nc(=O)[nH]c(=O)[nH]1)NC(=O)Cn1cccc(N)c1=O
|
CP002982906410
| -10.46
|
O=C(Cn1ccccc1=O)NCCNC(=O)c1nc(=O)[nH]c(=O)[nH]1
|
Cn1ccnc1CC(=O)N1CCC1CNC(=O)[C@@H]1CNC(=O)O1
|
CP001412844008
| -19.86
|
O=C1NC[C@@H](C(=O)NCC2CCN2C(=O)Cc2ncc[nH]2)O1
|
O=C(N[C@@H]1CCc2cc(F)ccc21)C1(C2CC2)CCNC1
|
CP002296701965
| -30.45
|
O=C(N[C@@H]1CCc2ccccc21)C1(C2CC2)CCNC1
|
Cc1ccnc(N)c1C(=O)N1CC2(CCC2)CC1CNC(=O)C12CC1C2
|
CP002766636769
| -35.06
|
O=C(c1cccnc1)N1CC2(CCC2)CC1CNC(=O)C12CC1C2
|
Cc1cncc(C(=O)N2CC3(CCC3)CC2CNC(=O)C23CC2C3)c1
|
CP003229326487
| -29.6
|
O=C(c1cccnc1)N1CC2(CCC2)CC1CNC(=O)C12CC1C2
|
O=C(CC1CC2(CC2)C1)NC1(C2CCN(C(=O)C(=O)NCC3CC3)C2)CC1
|
CP001808692068
| -25.03
|
O=C(CC1CC2(CC2)C1)NC1(C2CCN(C(=O)C(=O)NCC3CC3)C2)CC1
|
Cc1cc(CC(=O)N2CC(N(C)C(=O)C3CC4CCCC43)C2)ccn1
|
CP003232512082
| -22.17
|
O=C(NC1CN(C(=O)Cc2ccncc2)C1)C1CC2CCCC21
|
CN(CC1COC(=O)O1)C(=O)Nc1ccc(OCc2nc[nH]n2)cc1
|
CP001161548984
| -38.25
|
O=C(NCC1COC(=O)O1)Nc1ccc(OCc2nc[nH]n2)cc1
|
Cc1coc(C(=O)NCC2CCCCC2NC(=O)c2ccc3[nH]ncc3c2)c1
|
CP001209826067
| -28.19
|
O=C(NC1CCCCC1CNC(=O)c1ccco1)c1ccc2[nH]ncc2c1
|
COC(=O)CC1(NC(=O)C(=O)Nc2cccc3c2OCCC3)CCOC1
|
CP001507767804
| -25.77
|
O=C(Nc1cccc2c1OCCC2)C(=O)NC1CCOC1
|
CCN1CCOC(C(=O)NCCC2CCCCN2C(=O)Cc2cnco2)C1
|
CP002087511190
| -47.64
|
O=C(NCCC1CCCCN1C(=O)Cc1cnco1)C1CNCCO1
|
C[C@@H]1C[C@H](C(=O)N[C@H]2C[C@@H](CNC(=O)C(O)C3CCCCCC3)C2)C[C@H](C)O1
|
CP000649730703
| -21.2
|
O=C(CC1CCCCCC1)NC[C@H]1C[C@@H](NC(=O)C2CCOCC2)C1
|
O=C(C=C1CCC1)N1CCC2(C1)CN(C(=O)c1ccccc1-n1cccc1)C2
|
CP001000868487
| -26.74
|
O=C(C=C1CCC1)N1CCC2(C1)CN(C(=O)c1ccccc1-n1cccc1)C2
|
CC1CC(NC(=O)c2cc(C#N)c[nH]2)CN1C(=O)CCSCc1ccccn1
|
CP000779956213
| -34.94
|
O=C(NC1CCN(C(=O)CCSCc2ccccn2)C1)c1ccc[nH]1
|
CC1CC(C(=O)N[C@H](C)C2CN(C(=O)C3CCCCO3)C2)=NO1
|
CP003508074816
| -24.29
|
O=C(NCC1CN(C(=O)C2CCCCO2)C1)C1=NOCC1
|
CC12CCC(C(=O)NCC(O)CNC(=O)C3(C(F)F)CCCO3)(C1)OC2
|
CP002833812427
| -22.24
|
O=C(NCCCNC(=O)C12CCC(CO1)C2)C1CCCO1
|
CC(CNC(=O)C1CCCO1)CN(C)C(=O)C12CCC(C)(CO1)C2
|
CP003385392100
| -21.66
|
O=C(NCCCNC(=O)C12CCC(CO1)C2)C1CCCO1
|
CCCN(CCNC(=O)CC1CCC(O)C1)C(=O)C1CC(=O)C1(C)C
|
CP003211831382
| -24.76
|
O=C1CC(C(=O)NCCNC(=O)CC2CCCC2)C1
|
CC(C)C(CNC(=O)C(O)C1CCCC1)NC(=O)C1(C)CC(=O)C1
|
CP003438066036
| -23.73
|
O=C1CC(C(=O)NCCNC(=O)CC2CCCC2)C1
|
C[C@H](CNC(=O)C(O)C1CCCC1)NC(=O)C1(C#N)CC(=O)C1
|
CP003502372945
| -23.3
|
O=C1CC(C(=O)NCCNC(=O)CC2CCCC2)C1
|
CC(CN(C)C(=O)[C@@H](O)C1CCCC1)NC(=O)C1(C)CC(=O)C1
|
CP003498486093
| -20.73
|
O=C1CC(C(=O)NCCNC(=O)CC2CCCC2)C1
|
C[C@H](CNC(=O)CC1CCC(O)C1)NC(=O)C1CC(=O)C1(C)C
|
CP003502869559
| -19.72
|
O=C1CC(C(=O)NCCNC(=O)CC2CCCC2)C1
|
CC(CN(C)C(=O)C1CC(=O)C1(C)C)NC(=O)C(O)C1CCCC1
|
CP003396364465
| -18.27
|
O=C1CC(C(=O)NCCNC(=O)CC2CCCC2)C1
|
C[C@@H](CNC(=O)C1CC(=O)C1(C)C)NC(=O)CC1CCC(F)(F)C1
|
CP003442944072
| -17.99
|
O=C1CC(C(=O)NCCNC(=O)CC2CCCC2)C1
|
CC(C)C(CNC(=O)CC1(CO)CCCC1)NC(=O)C1CC(=O)C1(C)C
|
CP002828102010
| -16.38
|
O=C1CC(C(=O)NCCNC(=O)CC2CCCC2)C1
|
C[C@H](CNC(=O)CC1CCC(F)(F)C1)NC(=O)C1CC(=O)C1
|
CP003187594379
| -16.34
|
O=C1CC(C(=O)NCCNC(=O)CC2CCCC2)C1
|
CC(CNC(=O)C1(C)CC(=O)C1)N(C)C(=O)C(C)(C)C1CCCC1
|
CP003435055979
| null |
O=C1CC(C(=O)NCCNC(=O)CC2CCCC2)C1
|
CC(=O)c1cccnc1NCCC1CC(NC(=O)c2ncc3c(F)cccn23)C1
|
CP000287055006
| -36.09
|
O=C(NC1CC(CCNc2ccccn2)C1)c1ncc2ccccn12
|
Cn1cncc1CC(=O)NC[C@H]1CCCN(c2nc(C#N)c(Cl)s2)C1
|
CP002452731707
| -27.78
|
O=C(Cc1cnc[nH]1)NC[C@H]1CCCN(c2nccs2)C1
|
Cc1cc(CNC(=O)N2CCSC(C(F)(F)F)C2)sn1
|
CP001484902353
| -27.58
|
O=C(NCc1ccns1)N1CCSCC1
|
CC1(C)CN(C(=O)c2ccc3c(c2)CCC=C3)CC1NC(=O)c1cccc(=O)[nH]1
|
CP000013533345
| -29.17
|
O=C(NC1CCN(C(=O)c2ccc3c(c2)CCC=C3)C1)c1cccc(=O)[nH]1
|
CC1CC(NC(=O)c2cccc(=O)[nH]2)CN1C(=O)c1ccc2c(c1)CCC=C2
|
CP000778870415
| -25.98
|
O=C(NC1CCN(C(=O)c2ccc3c(c2)CCC=C3)C1)c1cccc(=O)[nH]1
|
C=C1CC(C(=O)NCCN2CCC(NC(=O)c3ccc4[nH]nnc4c3O)CC2)C1
|
CP000266373151
| -14.63
|
C=C1CC(C(=O)NCCN2CCC(NC(=O)c3ccc4[nH]nnc4c3)CC2)C1
|
O=C(Cc1cnccn1)N[C@H]1CC[C@H](NC(=O)c2cn[nH]c2)CC1
|
CP003431657597
| -31.46
|
O=C(Cc1cnccn1)N[C@H]1CC[C@H](NC(=O)c2cn[nH]c2)CC1
|
Cc1c(C(=O)N[C@H]2CC[C@H](NC(=O)C(C)c3cnccn3)CC2)cnn1C
|
CP001938251665
| -25.96
|
O=C(Cc1cnccn1)N[C@H]1CC[C@H](NC(=O)c2cn[nH]c2)CC1
|
Nc1c(C(=O)N[C@H]2CC[C@H](NC(=O)Cc3cnccn3)CC2)cnn1CCO
|
CP001024972025
| -25.54
|
O=C(Cc1cnccn1)N[C@H]1CC[C@H](NC(=O)c2cn[nH]c2)CC1
|
Cc1nnccc1C(=O)N1CC(C)OC2(CCN(Cc3cncs3)C2)C1
|
CP001731355580
| -37.59
|
O=C(c1ccnnc1)N1CCOC2(CCN(Cc3cncs3)C2)C1
|
O=C(NC1CCCC1CNC(=O)C1C2CC3C(C2)C31)c1cnn2ncccc12
|
CP000694689864
| -26.05
|
O=C(NC1CCCC1CNC(=O)C1C2CC3C(C2)C31)c1cnn2ncccc12
|
Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc4[nH]ncc4c3Cl)ccc21
|
CP000880049317
| -30.73
|
O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc4[nH]ncc4c3)cc2[nH]1
|
CCc1nc(C)c(C(=O)N[C@@H](C)CNC(=O)Cc2ccc3oc(=O)[nH]c3c2)o1
|
CP001203527538
| -22.49
|
O=C(Cc1ccc2oc(=O)[nH]c2c1)NCCNC(=O)c1cnco1
|
O=C(N[C@H]1[C@@H]2CN(C(=O)c3cc4c(s3)CCC4)C[C@@H]21)c1cccn2cnnc12
|
CP001233044570
| -35.79
|
O=C(N[C@H]1[C@@H]2CN(C(=O)c3cc4c(s3)CCC4)C[C@@H]21)c1cccn2cnnc12
|
O=C(O)C1CCN(C(=O)c2cnc3cnccc3c2)c2ccccc2C1
|
CP001041307727
| -9.1
|
O=C(c1cnc2cnccc2c1)N1CCCCc2ccccc21
|
Cc1nc(C(=O)NC2(CNC(=O)C3(C)C(C)(C)C3(C)C)CC2)nn1C
|
CP003286933333
| null |
O=C(NC1(CNC(=O)C2CC2)CC1)c1nc[nH]n1
|
CCn1cnnc1C(=O)NCC12CC(CO1)N(C(=O)c1sc(C)nc1C)C2
|
CP002133914457
| -27.95
|
O=C(NCC12CC(CO1)N(C(=O)c1cncs1)C2)c1nnc[nH]1
|
Cn1nc(C(F)(F)F)cc1NC(=O)C(=O)NC1CCSCC1
|
CP002185112142
| -33.68
|
O=C(Nc1ccn[nH]1)C(=O)NC1CCSCC1
|
Cc1ccc(C=CC(=O)N2CCC[C@@H]2CCNC(=O)C2(C)CCOCC2)o1
|
CP001941703966
| -28.74
|
O=C(NCC[C@H]1CCCN1C(=O)C=Cc1ccco1)C1CCOCC1
|
CN(C[C@H]1CCCCN1C(=O)Cc1ccco1)C(=O)C12CC1C2
|
CP003352704285
| -21.83
|
O=C(Cc1ccco1)N1CCCC[C@@H]1CNC(=O)C12CC1C2
|
CCC1CCC(C(=O)NC(C)CN(C)C(=O)C2CC3(CCCC3)CO2)O1
|
CP002841385648
| -29.41
|
O=C(NCCNC(=O)C1CC2(CCCC2)CO1)C1CCCO1
|
O=C(NCCNC(=O)C1(C(F)F)CCCO1)C1CC2(CCCC2)CO1
|
CP003259013629
| -20.83
|
O=C(NCCNC(=O)C1CC2(CCCC2)CO1)C1CCCO1
|
O=C(CCCCN1CCCCC1)N[C@@H]1CCCN(C(=O)c2nccs2)C1
|
CP002954113714
| -41.25
|
O=C(CCCCN1CCCCC1)N[C@@H]1CCCN(C(=O)c2nccs2)C1
|
O=C(O)CC1(CC(=O)NC2(c3ccc(Br)cc3)CC(F)C2)CCC1
|
CP000005311590
| -11.33
|
O=C(CC1CCC1)NC1(c2ccccc2)CCC1
|
O=C1COC(C(=O)NC2(CNC(=O)c3cnoc3C3CCC3)CCC2)C1
|
CP002692223991
| -19.82
|
O=C1COC(C(=O)NC2(CNC(=O)c3cnoc3C3CCC3)CCC2)C1
|
Cn1nncc1CC(=O)NC[C@H]1CCCN(C(=O)CC2(O)CCC2)C1
|
CP003233446794
| -22.06
|
O=C(Cc1cnn[nH]1)NC[C@H]1CCCN(C(=O)CC2CCC2)C1
|
CCC1(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C(=O)C(C)C2CCCO2)CCCCC1
|
CP001004981994
| null |
O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)CC1CCCO1)C1CCCCC1
|
CC(C(=O)N1[C@@H]2CC[C@H]1C[C@@H](NC(=O)C1(O)CCCCC1)C2)C1CCCO1
|
CP002134790009
| null |
O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)CC1CCCO1)C1CCCCC1
|
CCc1noc(COCC(=O)NC2CCC(CNC(=O)C3=COCC3)C2)n1
|
CP001626378161
| -23
|
O=C(COCc1ncno1)NC1CCC(CNC(=O)C2=COCC2)C1
|
CC(Cn1cc([C@@H](O)C2CC2)nn1)NC(=O)CC1CC(=O)Nc2ccccc21
|
CP001116326249
| -26.14
|
O=C(CC1CC(=O)Nc2ccccc21)NCCn1cc(CC2CC2)nn1
|
NC(=O)C1(CNC(=O)C2C3CCCC32)CN(C(=O)c2nnc(N)s2)C1
|
CP003010943695
| -28.88
|
O=C(NCC1CN(C(=O)c2nncs2)C1)C1C2CCCC21
|
Cc1nn(C)c(C)c1C(O)CNC(=O)C1CCC2(C1)CC2(F)F
|
CP001534796897
| -23.83
|
O=C(NCCc1cn[nH]c1)C1CCC2(CC2)C1
|
Cc1cc2[nH]c(C(=O)N3CC=CC(NC(=O)Cc4cnc(C)s4)C3)cc2o1
|
CP001866867702
| -25.97
|
O=C(Cc1cncs1)NC1C=CCN(C(=O)c2cc3occc3[nH]2)C1
|
CS(=O)(=O)c1ccsc1CN1CC(O)CC12CCOCC2
|
CP002279416753
| -17.26
|
c1csc(CN2CCCC23CCOCC3)c1
|
O=C(Cc1ccc2[nH]ncc2c1)N[C@@H]1CCN(C(=O)C2(O)COC2)C1
|
CP003263859048
| -26.65
|
O=C(Cc1ccc2[nH]ncc2c1)N[C@@H]1CCN(C(=O)C2COC2)C1
|
CC(C)c1c[nH]nc1C(=O)N1CCOC(C)(CNC(=O)C2CC23CCCC3)C1
|
CP001182572697
| -20.62
|
O=C(NCC1CN(C(=O)c2cc[nH]n2)CCO1)C1CC12CCCC2
|
O=C(NC[C@H]1C[C@H](NC(=O)C2CCC(F)C2)C1)C1=CCCOC1
|
CP003496718663
| -25.39
|
O=C(NC[C@H]1C[C@H](NC(=O)C2CCCC2)C1)C1=CCCOC1
|
Cc1cc(C)n2ncc(C(=O)NCCN(C)C(=O)CCc3ccon3)c2n1
|
CP002106441095
| -22.21
|
O=C(CCc1ccon1)NCCNC(=O)c1cnn2cccnc12
|
C=C(F)C1(CC(=O)N2CCN(CCNC(=O)Cn3cc(C)cn3)CC2)CCC1
|
CP000986498763
| -18.07
|
O=C(Cn1cccn1)NCCN1CCN(C(=O)CC2CCC2)CC1
|
CC1CN(C)CC(C(=O)N(C)CCN(C)C(=O)CC2CNc3ccccc32)O1
|
CP000693144411
| -43.37
|
O=C(CC1CNc2ccccc21)NCCNC(=O)C1CNCCO1
|
CCCC(CC1CCCC1)C(=O)N1CC(CNC(=O)c2n[nH]nc2C)C1
|
CP003007749293
| -25.53
|
O=C(NCC1CN(C(=O)CCC2CCCC2)C1)c1cn[nH]n1
|
CCn1nc(C)c(C(=O)N(C)CC2CN(C(=O)C(C)CC3CCCC3)C2)n1
|
CP001780899486
| -23.91
|
O=C(NCC1CN(C(=O)CCC2CCCC2)C1)c1cn[nH]n1
|
C[C@@H](NC(=O)CC1=CCCCC1)C1CN(C(=O)Cc2ccc(Cl)cn2)C1
|
CP002797147467
| -21.79
|
O=C(CC1=CCCCC1)NCC1CN(C(=O)Cc2ccccn2)C1
|
CCN(CC(=O)NC1(CNC(=O)c2cnc[nH]2)CCCCCC1)C1CC1
|
CP002739588449
| -40.11
|
O=C(CNC1CC1)NC1(CNC(=O)c2cnc[nH]2)CCCCCC1
|
O=C(COCC1CCCC1)NCC12CC(CO1)N(C(=O)C1COC(=O)N1)C2
|
CP002133196585
| -19.13
|
O=C(COCC1CCCC1)NCC12CC(CO1)N(C(=O)C1COC(=O)N1)C2
|
O=C(CCc1ccsc1)NC1CCCC(NC(=O)C2(c3ccccc3)CC2)C1
|
CP001246318248
| -24.91
|
O=C(CCc1ccsc1)NC1CCCC(NC(=O)C2(c3ccccc3)CC2)C1
|
C=C(C)CCCC(=O)NC1CCC2(CC1)CN(C(=O)c1cccc3[nH]cnc13)C2
|
CP000272826413
| -27.1
|
O=C(c1cccc2[nH]cnc12)N1CC2(CCCCC2)C1
|
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