clean_smiles
stringlengths 18
103
| id
stringlengths 14
14
| value
float64 -87.36
10k
| scaffold
stringlengths 0
100
|
|---|---|---|---|
Cc1ccc(C)n1CC(=O)N1CC2CC1(CNC(=O)CCc1ccc(F)nc1)C2
|
CP000213816590
| -40.08
|
O=C(CCc1cccnc1)NCC12CC(CN1C(=O)Cn1cccc1)C2
|
CC(C(=O)N1CC2CC1(CNC(=O)CCc1cncc(F)c1)C2)n1cccc1
|
CP000938778331
| -34.78
|
O=C(CCc1cccnc1)NCC12CC(CN1C(=O)Cn1cccc1)C2
|
CC1(C)CC(C(=O)N2CC(C)(NC(=O)c3cnc4cnccc4c3)C2)C1
|
CP002777852479
| -30.99
|
O=C(NC1CN(C(=O)C2CCC2)C1)c1cnc2cnccc2c1
|
CC(CC(C)NC(=O)c1c[nH]c2ccccc12)NC(=O)c1cc2cnccc2[nH]1
|
CP000082306026
| -26.68
|
O=C(NCCCNC(=O)c1c[nH]c2ccccc12)c1cc2cnccc2[nH]1
|
CC(C(=O)N1C2CCC1CC(N(C)C(=O)COC1CCCCC1)C2)=C1CCC1
|
CP000760958016
| -31.89
|
O=C(COC1CCCCC1)NC1CC2CCC(C1)N2C(=O)C=C1CCC1
|
CC1C(NC(=O)COC2CCCCC2)CC2CCC1N2C(=O)C=C1CCC1
|
CP002137699958
| -27.93
|
O=C(COC1CCCCC1)NC1CC2CCC(C1)N2C(=O)C=C1CCC1
|
CC1(C)CC(NC(=O)C2(C)COC2)CCN(C(=O)CN2CCc3ccccc32)C1
|
CP000008892205
| 10,000
|
O=C(NC1CCCN(C(=O)CN2CCc3ccccc32)CC1)C1COC1
|
CC(C(=O)N1CCOCC(NC(=O)c2conc2C(C)(C)C)C1)c1ccco1
|
CP001000496939
| -24.24
|
O=C(NC1COCCN(C(=O)Cc2ccco2)C1)c1cnoc1
|
CN(CC(O)CN(C)C(=O)[C@H]1C[C@@]2(CC2(F)F)C1)C(=O)C1C2CC3C(C2=O)C31
|
CP000575103621
| -32
|
O=C(NCCCNC(=O)C1C2CC3C(C2=O)C31)C1CC2(CC2)C1
|
CN(CCOCCNC(=O)c1ncccn1)C(=O)CC1CCCC1(F)F
|
CP002524364012
| -30.11
|
O=C(CC1CCCC1)NCCOCCNC(=O)c1ncccn1
|
COC(C(=O)N(C)CCOCCN(C)C(=O)c1ncccn1)C1CCCC1
|
CP001615375604
| -27.02
|
O=C(CC1CCCC1)NCCOCCNC(=O)c1ncccn1
|
CN(C)CCOCCC(=O)NCCN(C(=O)c1cccc2nonc12)C1CC1
|
CP001088967167
| -42.19
|
O=C(NC1CC1)c1cccc2nonc12
|
CC(C)C(=O)NCCCN(C(=O)c1cccc2nonc12)C1CC1
|
CP003445728605
| -29.59
|
O=C(NC1CC1)c1cccc2nonc12
|
C[C@@H](C(=O)NCC1(NC(=O)c2cccc3nonc23)CC1)N(C)C
|
CP003399121578
| -25.48
|
O=C(NC1CC1)c1cccc2nonc12
|
CC(C)C(F)C(=O)NCC1(NC(=O)c2cccc3nonc23)CC1
|
CP003398543165
| -24.35
|
O=C(NC1CC1)c1cccc2nonc12
|
CC(=O)NC(C(=O)NCC1(NC(=O)c2cccc3nonc23)CC1)C(C)C
|
CP002203362712
| -24.26
|
O=C(NC1CC1)c1cccc2nonc12
|
CCC(C)(OC)C(=O)NCCN(C(=O)c1cccc2nonc12)C1CC1
|
CP002889033819
| -23.1
|
O=C(NC1CC1)c1cccc2nonc12
|
CO[C@H](C)C(=O)N1CCCC[C@@H]1CNc1nnc(C2CCCC2)s1
|
CP002918652345
| -36.22
|
C1CC[C@H](CNc2nnc(C3CCCC3)s2)NC1
|
CC(=O)CCCC(=O)N1CCCC[C@@H]1CNc1nnc(C2CCCC2)s1
|
CP001916234712
| -28.62
|
C1CC[C@H](CNc2nnc(C3CCCC3)s2)NC1
|
C=C1CC1C(=O)NCC(NC(=O)c1c(C)coc1CC)c1ccccc1
|
CP002943087563
| -41.15
|
C=C1CC1C(=O)NCC(NC(=O)c1ccoc1)c1ccccc1
|
CCS(=O)(CC)=NC(=O)c1ccncc1Nc1cccc(F)c1
|
CP001532578113
| -49.26
|
c1ccc(Nc2cccnc2)cc1
|
CC[C@@H](C(=O)O)N(C)C(=O)c1ccc(Nc2cccnc2)cc1
|
CP001523644809
| -48.9
|
c1ccc(Nc2cccnc2)cc1
|
N#CC(CO)NC(=O)c1ccc(Nc2cccnc2)cc1
|
CP002281553892
| -44.05
|
c1ccc(Nc2cccnc2)cc1
|
CC(C)N(C)C(=O)c1ccc(Nc2cccnc2)cc1
|
CP002486882054
| -41.07
|
c1ccc(Nc2cccnc2)cc1
|
CCC(CC#N)NC(=O)c1ccc(Nc2cccnc2)cc1
|
CP002169986451
| -40.28
|
c1ccc(Nc2cccnc2)cc1
|
CC(O)C(C)(C)CNC(=O)c1ccc(Nc2cccnc2)cc1
|
CP001534009043
| -36.64
|
c1ccc(Nc2cccnc2)cc1
|
O=C(NCCCCF)Nc1ccc(Nc2ccccc2)cn1
|
CP002175001230
| -35.97
|
c1ccc(Nc2cccnc2)cc1
|
COC(=O)N(C)NC(=O)c1ccncc1Nc1cccc(F)c1
|
CP001527742023
| -35.43
|
c1ccc(Nc2cccnc2)cc1
|
CC(C(=O)Nc1ccc(Nc2ccccc2)cn1)N(C)CC(F)(F)F
|
CP001223149148
| -34.31
|
c1ccc(Nc2cccnc2)cc1
|
COC(=O)[C@H](C)NC(=O)c1ccncc1Nc1cccc(F)c1
|
CP001541559838
| -33.06
|
c1ccc(Nc2cccnc2)cc1
|
CCC(O)(CC)CNC(=O)c1ccncc1Nc1cccc(F)c1
|
CP001320276918
| -32.61
|
c1ccc(Nc2cccnc2)cc1
|
COC(=O)NCCCNC(=O)Nc1ccc(Nc2ccccc2)cn1
|
CP001160762708
| -32.42
|
c1ccc(Nc2cccnc2)cc1
|
NCCOCCCNC(=O)c1ccncc1Nc1cccc(F)c1
|
CP001326529718
| -32.23
|
c1ccc(Nc2cccnc2)cc1
|
CC(C)OCCCCNC(=O)c1ccc(Nc2cccnc2)cc1
|
CP001323132791
| -31.81
|
c1ccc(Nc2cccnc2)cc1
|
CCCCOC(=O)CONC(=O)c1ccc(Nc2cccnc2)cc1
|
CP001223055319
| -31.55
|
c1ccc(Nc2cccnc2)cc1
|
CCOCCN(C)C(=O)c1ccc(Nc2cccnc2)cc1
|
CP002169443805
| -31.39
|
c1ccc(Nc2cccnc2)cc1
|
CC(C)(C)NCCNC(=O)c1ccncc1Nc1cccc(F)c1
|
CP000005132149
| -31.26
|
c1ccc(Nc2cccnc2)cc1
|
NCC(CN)NC(=O)c1ccncc1Nc1cccc(F)c1
|
CP002172701111
| -30.73
|
c1ccc(Nc2cccnc2)cc1
|
O=C(Nc1ccc(Nc2ccccc2)cn1)N(CCO)CCOCCO
|
CP000882404868
| -30.26
|
c1ccc(Nc2cccnc2)cc1
|
CC(=O)NCCOCCOC(=O)c1ccc(Nc2cccnc2)cc1
|
CP000396182079
| -30.2
|
c1ccc(Nc2cccnc2)cc1
|
CCC(C)C(NC)C(=O)Nc1ccc(Nc2ccccc2)cn1
|
CP001550341556
| -29.98
|
c1ccc(Nc2cccnc2)cc1
|
CC(=O)NC(COC(C)C)C(=O)Nc1ccc(Nc2ccccc2)cn1
|
CP001046675518
| -29.32
|
c1ccc(Nc2cccnc2)cc1
|
CC(O)CC(C)NC(=O)c1ccncc1Nc1cccc(F)c1
|
CP001546202302
| -28.34
|
c1ccc(Nc2cccnc2)cc1
|
O=C(Cc1ccon1)NCCOC1CCN(C(=O)c2cc3ccsc3[nH]2)C1
|
CP001714417502
| -37.01
|
O=C(Cc1ccon1)NCCOC1CCN(C(=O)c2cc3ccsc3[nH]2)C1
|
CC(C(=O)N(C)CCN(C)C(=O)C1CN(C)CCN(C)C1)N1CCSCC1
|
CP002094350016
| -19.05
|
O=C(CN1CCSCC1)NCCNC(=O)C1CNCCNC1
|
Cc1c(C(=O)NC2(C)CN(C(=O)c3cc(C4CC4)no3)C2)cnn1C1CCC1
|
CP000924720157
| -37.19
|
O=C(NC1CN(C(=O)c2cc(C3CC3)no2)C1)c1cnn(C2CCC2)c1
|
O=C(C#CC1CCCOC1)N[C@@H]1CCN(C(=O)c2ccc(Br)o2)C1
|
CP003148064137
| -39.22
|
O=C(C#CC1CCCOC1)N[C@@H]1CCN(C(=O)c2ccco2)C1
|
CC(C)(C)OC(=O)N1CCC(NCc2ccco2)C2(CCC2)C1
|
CP001524710028
| 10,000
|
c1coc(CNC2CCNCC23CCC3)c1
|
O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccc(F)c(O)c1
|
CP002329754261
| -49.97
|
O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccccc1
|
CCCN(CCNC(=O)c1ccc(C)cc1)C(=O)c1cnn(C2CCOCC2)c1
|
CP000347012054
| -44.64
|
O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccccc1
|
Cc1ccc(F)cc1C(=O)NCC(C)NC(=O)c1cnn(C2CCOCC2)c1
|
CP001237422139
| -37.98
|
O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccccc1
|
COc1ccccc1C(=O)NCC(C)NC(=O)c1cnn(C2CCOCC2)c1
|
CP001236219521
| -35.9
|
O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccccc1
|
C[C@@H](CNC(=O)c1ccc(N)cc1F)NC(=O)c1cnn(C2CCOCC2)c1
|
CP001205535148
| -35.86
|
O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccccc1
|
Cc1ccc(O)c(C(=O)NC(C)CNC(=O)c2cnn(C3CCOCC3)c2)c1
|
CP001238956601
| -34.54
|
O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccccc1
|
CNc1ccc(C(=O)NCCNC(=O)c2cnn(C3CCOCC3)c2)cc1F
|
CP001189196359
| -34.44
|
O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccccc1
|
Cc1c(Cl)cccc1C(=O)NCCNC(=O)c1cnn(C2CCOCC2)c1
|
CP002328786203
| -33.95
|
O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccccc1
|
CC1(CNC(=O)Cn2ccc3cc(F)ccc32)CCCN1C(=O)c1cccnc1
|
CP000120868831
| -43.33
|
O=C(Cn1ccc2ccccc21)NCC1CCCN1C(=O)c1cccnc1
|
CC1=NOC(=O)C1CC(=O)NC1CCCCN(C(=O)Cc2ccoc2)C1
|
CP002614230251
| -36.22
|
O=C(CC1C=NOC1=O)NC1CCCCN(C(=O)Cc2ccoc2)C1
|
COc1ccnc(C(=O)N[C@@H]2CCN(C(=O)C3CCn4cc(C)nc4C3)C2)c1
|
CP001194232474
| -35.05
|
O=C(N[C@@H]1CCN(C(=O)C2CCn3ccnc3C2)C1)c1ccccn1
|
Cc1noc(C(=O)N2CCC(CN(C)C(=O)C3COc4ccccc43)C2)n1
|
CP002119634609
| -36.16
|
O=C(NCC1CCN(C(=O)c2ncno2)C1)C1COc2ccccc21
|
O=C(NC1CCCC1CNC(=O)c1cc2n(n1)CCO2)c1cnn(C2CCC2)c1
|
CP000319908950
| -29.17
|
O=C(NC1CCCC1CNC(=O)c1cc2n(n1)CCO2)c1cnn(C2CCC2)c1
|
O=C1CC[C@H](C(=O)NC[C@@H]2CCCCN2C(=O)C=Cc2ccccn2)N1
|
CP002664278643
| -40.17
|
O=C1CC[C@H](C(=O)NC[C@@H]2CCCCN2C(=O)C=Cc2ccccn2)N1
|
CN(C(=O)c1ccn2ccccc12)C1CCN(C(=O)Cn2cc(CO)nn2)C1
|
CP001197884483
| -36.29
|
O=C(NC1CCN(C(=O)Cn2ccnn2)C1)c1ccn2ccccc12
|
COc1cc(OC)nc(CNC(=O)Nc2cccc(-c3ccccc3)c2)n1
|
CP000519460697
| -35.07
|
O=C(NCc1ncccn1)Nc1cccc(-c2ccccc2)c1
|
O=C(NC1CC1)c1nn[nH]c1NS(=O)(=O)c1ccc2c(c1)OCO2
|
CP001325020289
| -57.05
|
O=C(NC1CC1)c1nn[nH]c1NS(=O)(=O)c1ccc2c(c1)OCO2
|
CC(CCCNc1ncnc2c1CCC2)NC(=O)C1(C)CCC(=O)NC1
|
CP001922094189
| -28.38
|
O=C1CCC(C(=O)NCCCCNc2ncnc3c2CCC3)CN1
|
CC(CC(=O)N1CC2C(CNC(=O)c3ccc(F)cc3)C2C1)n1ccnc1
|
CP001993165886
| -40.53
|
O=C(NCC1C2CN(C(=O)CCn3ccnc3)CC12)c1ccccc1
|
COC(=O)c1csc(NC(=O)NCCC(=O)N2CCCCCC2)c1
|
CP001330066636
| -42.1
|
O=C(NCCC(=O)N1CCCCCC1)Nc1cccs1
|
CC1=CCC(C(=O)NC(CNC(=O)c2cc(C)on2)c2ccccc2)CC1
|
CP002111207868
| -41.12
|
O=C(NCC(NC(=O)C1CC=CCC1)c1ccccc1)c1ccon1
|
Cc1cccc2cc(C(=O)NCCN(c3nnc(C(C)(C)C)o3)C3CC3)cnc12
|
CP000333310477
| -33.45
|
O=C(NCCN(c1nnco1)C1CC1)c1cnc2ccccc2c1
|
Cc1nocc1CN1CCN(C(=O)C(C)Oc2ccc(F)cc2)[C@@H](C)C1
|
CP002347983402
| -37.94
|
O=C(COc1ccccc1)N1CCN(Cc2cnoc2)CC1
|
Cc1cc(C)c(OCC(=O)N2CCN(Cc3conc3C)C[C@H]2C)c(C)c1
|
CP001585744268
| -30.53
|
O=C(COc1ccccc1)N1CCN(Cc2cnoc2)CC1
|
CCc1noc(C)c1CN1CCN(C(=O)COc2ccc(C)c(C)c2)[C@@H](C)C1
|
CP000624824350
| -23.34
|
O=C(COc1ccccc1)N1CCN(Cc2cnoc2)CC1
|
CCc1nc(N2CCN(C(=O)CC34COC(C)(C3)C4)CC(O)C2)c(C#N)cc1C
|
CP000280783372
| -31.08
|
O=C(CC12COC(C1)C2)N1CCCN(c2ccccn2)CC1
|
O=C(C1CC(F)(F)C1)N1CCC2(CCCN2C(=O)CNc2ccccc2)CC1
|
CP000595666605
| -37.63
|
O=C(C1CCC1)N1CCC2(CCCN2C(=O)CNc2ccccc2)CC1
|
CCC1(C(=O)N2CCC3(CCCN3C(=O)CNc3ccc(O)cc3)CC2)CCC1
|
CP000134714887
| -28.61
|
O=C(C1CCC1)N1CCC2(CCCN2C(=O)CNc2ccccc2)CC1
|
CC(CC(=O)N1CC(N(C)C(=O)c2cc(C(N)=O)[nH]n2)C1)C1CCCO1
|
CP002768859096
| -32.55
|
O=C(NC1CN(C(=O)CCC2CCCO2)C1)c1cc[nH]n1
|
C=CCC1(NC(=O)c2cc(C(F)F)[nH]n2)CN(C(=O)CCC2CCCO2)C1
|
CP001850335721
| -29.4
|
O=C(NC1CN(C(=O)CCC2CCCO2)C1)c1cc[nH]n1
|
CC(NC(=O)c1cc2c(o1)CCCNC2=O)C1CCN(C(=O)C2(F)CCC2)C1
|
CP000904055883
| -33.55
|
O=C(NCC1CCN(C(=O)C2CCC2)C1)c1cc2c(o1)CCCNC2=O
|
C=CCC1(NC(=O)C2CC3(CCCO3)C2)CCN(C(=O)C(=O)NC2CC2)C1
|
CP001853401971
| -41.97
|
O=C(NC1CC1)C(=O)N1CCC(NC(=O)C2CC3(CCCO3)C2)C1
|
CC1CCC(C(=O)N2CC3(CCN(C(=O)c4csnn4)C3)C2)C1
|
CP003506992038
| -36.07
|
O=C(c1csnn1)N1CCC2(C1)CN(C(=O)C1CCCC1)C2
|
CC1CCC(C)N1CC(=O)N[C@H]1CCCN(C(=O)CC2(CO)CCC2)C1
|
CP002952235253
| -27.7
|
O=C(CN1CCCC1)N[C@H]1CCCN(C(=O)CC2CCC2)C1
|
CN(CCNC(=O)c1cncc2sccc12)C(=O)c1cc2ncccc2s1
|
CP002106600890
| -32.87
|
O=C(NCCNC(=O)c1cncc2sccc12)c1cc2ncccc2s1
|
O=C(CCc1cncnc1)NCC1CC(F)(F)CN1C(=O)C=Cc1c[nH]cn1
|
CP000590464858
| -31.46
|
O=C(CCc1cncnc1)NCC1CCCN1C(=O)C=Cc1c[nH]cn1
|
O=C(CC1=NNC(=O)C1)NCC(O)CNC(=O)c1coc(CO)c1
|
CP003440498660
| -36.05
|
O=C(CC1=NNC(=O)C1)NCCCNC(=O)c1ccoc1
|
CCc1occ(C)c1C(=O)N[C@@H](C)CCNC(=O)CC1=NNC(=O)C1
|
CP003097317658
| -31.71
|
O=C(CC1=NNC(=O)C1)NCCCNC(=O)c1ccoc1
|
C[C@@H](CCNC(=O)c1coc(C(N)=O)c1)NC(=O)CC1=NN(C)C(=O)C1
|
CP002659108864
| -31.52
|
O=C(CC1=NNC(=O)C1)NCCCNC(=O)c1ccoc1
|
NC(=O)c1cc(C(=O)NCCCNC(=O)CC2=NNC(=O)C2)co1
|
CP003147101520
| -29.72
|
O=C(CC1=NNC(=O)C1)NCCCNC(=O)c1ccoc1
|
CC(CNC(=O)c1coc(S(N)(=O)=O)c1)CN(C)C(=O)CC1=NNC(=O)C1
|
CP002023873122
| -29.06
|
O=C(CC1=NNC(=O)C1)NCCCNC(=O)c1ccoc1
|
Cn1cc(C(=O)N[C@@H]2CCN(C(=O)[C@H]3CCC(=O)O3)C2)c(-c2ccco2)n1
|
CP002264487892
| -31.57
|
O=C1CC[C@H](C(=O)N2CC[C@@H](NC(=O)c3c[nH]nc3-c3ccco3)C2)O1
|
O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(O)(c2cccc(C(F)(F)F)c2)C1
|
CP000408783401
| -46.48
|
O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(c2ccccc2)C1
|
CC(CNC(=O)CN1CCN(C)CC1)CNC(=O)c1c[nH]cc1C1CC1
|
CP002628355744
| -21.82
|
O=C(CN1CCNCC1)NCCCNC(=O)c1c[nH]cc1C1CC1
|
CCc1nnc(N[C@H]2CCN(C(=O)C3CCCn4ccnc43)C2)s1
|
CP002379528344
| -36.58
|
O=C(C1CCCn2ccnc21)N1CC[C@H](Nc2nncs2)C1
|
O=C(CCc1ccsc1)NS(=O)(=O)c1cnn(C2CCC2)c1
|
CP003467779533
| -42.34
|
O=C(CCc1ccsc1)NS(=O)(=O)c1cnn(C2CCC2)c1
|
Cn1c(C(=O)N2CC3(C2)CN(C(=O)C2(C4CC4)CCCO2)C3)c[nH]c1=O
|
CP002656061813
| -32.61
|
O=C(c1c[nH]c(=O)[nH]1)N1CC2(C1)CN(C(=O)C1(C3CC3)CCCO1)C2
|
CC(C(=O)N1CC(NC(=O)c2cnoc2C2CC2)CC2(CC2)C1)n1ccnc1
|
CP000724700021
| -35.53
|
O=C(NC1CN(C(=O)Cn2ccnc2)CC2(CC2)C1)c1cnoc1C1CC1
|
CC(C)(CC(=O)N1CCC(NC(=O)c2cc3cnccc3[nH]2)C1)C1CC1
|
CP002983879191
| -33.8
|
O=C(NC1CCN(C(=O)CCC2CC2)C1)c1cc2cnccc2[nH]1
|
CC1(C)CN(C(=O)CCC2CC2)CC1NC(=O)c1cc2cnccc2[nH]1
|
CP002537243552
| -29.93
|
O=C(NC1CCN(C(=O)CCC2CC2)C1)c1cc2cnccc2[nH]1
|
CC(OC1COC1)C(=O)N1CCC(CNC(=O)c2cnco2)(C2CC2)C1
|
CP002648329420
| -33.36
|
O=C(NCC1(C2CC2)CCN(C(=O)COC2COC2)C1)c1cnco1
|
Cn1cnnc1C(=O)N1CCCC(C)(NC(=O)c2cc3cnccc3[nH]2)C1
|
CP002039444798
| -23.64
|
O=C(NC1CCCN(C(=O)c2nnc[nH]2)C1)c1cc2cnccc2[nH]1
|
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