clean_smiles
stringlengths 18
103
| id
stringlengths 14
14
| value
float64 -53.9
401
⌀ | scaffold
stringlengths 0
100
|
|---|---|---|---|
O=C1CCC(CC(=O)N2CCC(CF)(NC(=O)c3cn4ccncc4n3)C2)N1
|
CP000658671571
| -27.39
|
O=C1CCC(CC(=O)N2CCC(NC(=O)c3cn4ccncc4n3)C2)N1
|
CC1CCOC1CC(=O)NC1CC2CN(C(=O)c3cc(F)c[nH]3)CC2C1
|
CP002795558870
| -19.71
|
O=C(CC1CCCO1)NC1CC2CN(C(=O)c3ccc[nH]3)CC2C1
|
Cc1nocc1CC(=O)N(C)CCN1CCN(C(=O)c2c[nH]nc2N)CC1
|
CP002118303463
| -20.04
|
O=C(Cc1cnoc1)NCCN1CCN(C(=O)c2cn[nH]c2)CC1
|
CC1CN(C(=O)c2ccncc2Cl)CC1Nc1nc(Cl)nc2[nH]ccc12
|
CP001917605722
| -30.44
|
O=C(c1ccncc1)N1CCC(Nc2ncnc3[nH]ccc23)C1
|
Cc1[nH]c2ncnc(NC3CC(C)N(C(=O)c4ccnc(N(C)C)c4)C3)c2c1C
|
CP000236284755
| -29.98
|
O=C(c1ccncc1)N1CCC(Nc2ncnc3[nH]ccc23)C1
|
Cc1cc(C(=O)N2CC(C)C(Nc3nc(Cl)nc4[nH]ccc34)C2)cc(C)n1
|
CP001439962984
| -28.26
|
O=C(c1ccncc1)N1CCC(Nc2ncnc3[nH]ccc23)C1
|
CCSc1cc(C(=O)N2CC(Nc3ncnc4[nH]ccc34)C(C)(C)C2)ccn1
|
CP000419347627
| -21.27
|
O=C(c1ccncc1)N1CCC(Nc2ncnc3[nH]ccc23)C1
|
CN(c1ncnc2[nH]ccc12)C1CCN(C(=O)c2ccncc2Cl)C1
|
CP001578176132
| -21.19
|
O=C(c1ccncc1)N1CCC(Nc2ncnc3[nH]ccc23)C1
|
Cc1[nH]c2ncnc(NC3CN(C(=O)c4ccnc(CO)c4)CC3C)c2c1C
|
CP000473681898
| -21.13
|
O=C(c1ccncc1)N1CCC(Nc2ncnc3[nH]ccc23)C1
|
Cc1nnc(C(=O)NCC2CCN2C(=O)C23CC2C3)s1
|
CP001496261387
| -13.85
|
O=C(NCC1CCN1C(=O)C12CC1C2)c1nncs1
|
Cc1cnc(C(=O)N[C@@H]2CN(C(=O)C34CCCC(C)(C3)OC4)C[C@@H]2C)cc1C
|
CP000825492803
| -25.66
|
O=C(N[C@H]1CCN(C(=O)C23CCCC(C2)OC3)C1)c1ccccn1
|
Cn1ccnc1CC(=O)NC1CCC(CCNc2ncc(C(F)F)cn2)C1
|
CP001395765913
| -26.35
|
O=C(Cc1ncc[nH]1)NC1CCC(CCNc2ncccn2)C1
|
O=C(NC1CCN(C(=O)COCc2ccccn2)CC1)c1ncn2ccccc12
|
CP000154145450
| -24.83
|
O=C(NC1CCN(C(=O)COCc2ccccn2)CC1)c1ncn2ccccc12
|
O=C(NCC1CCCN1C(=O)CC1(CO)CC1)c1nnc(C(F)(F)F)s1
|
CP002884551571
| -21.79
|
O=C(NCC1CCCN1C(=O)CC1CC1)c1nncs1
|
Cc1cc(=O)c(C(=O)N2CC[C@@H](NC(=O)C3Cc4cccc(C)c4O3)C2)c[nH]1
|
CP001193318759
| -15.02
|
O=C(N[C@@H]1CCN(C(=O)c2c[nH]ccc2=O)C1)C1Cc2ccccc2O1
|
CCN(CCNC(=O)c1c(C)ccc2cnccc12)Cc1cccc(F)c1
|
CP000537436202
| -29.55
|
O=C(NCCNCc1ccccc1)c1cccc2cnccc12
|
Cn1nc(O)cc1C(=O)N1CCC[C@@H]1CCCNC(=O)C1(c2ccccn2)CC1
|
CP000172822955
| -20.29
|
O=C(c1ccn[nH]1)N1CCC[C@@H]1CCCNC(=O)C1(c2ccccn2)CC1
|
CC1(C)NC(=O)CC1C(=O)NC[C@H]1CCCN(c2nnc(C3CC3)o2)C1
|
CP001929563951
| -17.35
|
O=C1CC(C(=O)NC[C@H]2CCCN(c3nnc(C4CC4)o3)C2)CN1
|
C[C@@H](CCNC(=O)c1cccc(=O)[nH]1)NC(=O)c1cc(O)cnc1N
|
CP003095841545
| -24.39
|
O=C(NCCCNC(=O)c1cccc(=O)[nH]1)c1cccnc1
|
CCN(CCCNC(=O)c1cccc(=O)[nH]1)C(=O)c1cncc(N)c1
|
CP003272377593
| -23.94
|
O=C(NCCCNC(=O)c1cccc(=O)[nH]1)c1cccnc1
|
CCc1cncc(C(=O)N(C)CCCNC(=O)c2cccc(=O)[nH]2)c1
|
CP003269292353
| -22.11
|
O=C(NCCCNC(=O)c1cccc(=O)[nH]1)c1cccnc1
|
CC(CNC(=O)c1cnc(N)c(Cl)c1)CNC(=O)c1cccc(=O)[nH]1
|
CP003167238401
| -20.97
|
O=C(NCCCNC(=O)c1cccc(=O)[nH]1)c1cccnc1
|
Cc1ccc(C(=O)NCCC(C)NC(=O)c2cccc(=O)[nH]2)cn1
|
CP003460635854
| -20.61
|
O=C(NCCCNC(=O)c1cccc(=O)[nH]1)c1cccnc1
|
Nc1cc(C(=O)NCC(O)CNC(=O)c2cccc(=O)[nH]2)cnc1N
|
CP003275560990
| -20.44
|
O=C(NCCCNC(=O)c1cccc(=O)[nH]1)c1cccnc1
|
CCC(=O)Nc1cncc(C(=O)NCC(C)CN(C)C(=O)c2cccc(=O)[nH]2)c1
|
CP000186685660
| -20.01
|
O=C(NCCCNC(=O)c1cccc(=O)[nH]1)c1cccnc1
|
CC(CCNC(=O)c1cncc(N)c1)NC(=O)c1cccc(=O)[nH]1
|
CP003440788831
| -19.95
|
O=C(NCCCNC(=O)c1cccc(=O)[nH]1)c1cccnc1
|
CC(CNC(=O)c1cccnc1C(F)(F)F)CN(C)C(=O)c1cccc(=O)[nH]1
|
CP000919162248
| -18.28
|
O=C(NCCCNC(=O)c1cccc(=O)[nH]1)c1cccnc1
|
CC(CCNC(=O)c1cnccc1O)NC(=O)c1cccc(=O)[nH]1
|
CP003461949254
| -16.63
|
O=C(NCCCNC(=O)c1cccc(=O)[nH]1)c1cccnc1
|
Cc1cc(C#N)c(=O)[nH]c1C(=O)N(C)C(C)CCNC(=O)c1cncc(C)c1O
|
CP000077467354
| -4.29
|
O=C(NCCCNC(=O)c1cccc(=O)[nH]1)c1cccnc1
|
O=C(Cc1ccc2c(c1)CCOC2)N[C@@H]1CCCN(C(=O)CCCCCO)C1
|
CP001143028908
| -19.14
|
O=C(Cc1ccc2c(c1)CCOC2)N[C@@H]1CCCNC1
|
Cc1nc(-c2cn(CC3CCN(C(=O)C(C)(C)n4cccn4)CC3)nn2)cs1
|
CP001112326709
| null |
O=C(Cn1cccn1)N1CCC(Cn2cc(-c3cscn3)nn2)CC1
|
C=CCC(C)C(=O)N1CCCOC(CNC(=O)CC23CC(C(=O)OC)(C2)C3)C1
|
CP000644509776
| -12.43
|
O=C(CC12CC(C1)C2)NCC1CNCCCO1
|
CCCC(=O)N1CCCOC(CNC(=O)CC23CC(C(=O)OC)(C2)C3)C1
|
CP002360316891
| -7.75
|
O=C(CC12CC(C1)C2)NCC1CNCCCO1
|
Cc1nc2ccc(C(=O)N3CC(CNC(=O)C[C@H]4CCCC[C@@H]4O)C3)cc2n1C
|
CP000381853323
| -21.06
|
O=C(CC1CCCCC1)NCC1CN(C(=O)c2ccc3nc[nH]c3c2)C1
|
O=C(NCCC1(O)CCN(C(=O)C2(C3CCC3)CC2)CC1)C1(F)CCCC1
|
CP001858256363
| -18.88
|
O=C(NCCC1CCN(C(=O)C2(C3CCC3)CC2)CC1)C1CCCC1
|
Cc1cncc(CC(=O)N2CCCC3CN(CCOc4ccccc4)CCC32)c1
|
CP000193094726
| -21.11
|
O=C(Cc1cccnc1)N1CCCC2CN(CCOc3ccccc3)CCC21
|
CN(CC(O)CN(C)C(=O)C1CCC1(C)C)CC1CCOC1
|
CP003478739495
| -10.22
|
O=C(NCCCNCC1CCOC1)C1CCC1
|
CN(CCCN(C)C(=O)C1(C(F)(F)F)CCC1)CC1CCOC1
|
CP003350069416
| 8.81
|
O=C(NCCCNCC1CCOC1)C1CCC1
|
Cc1[nH]cnc1CC(=O)N[C@H]1C[C@@H](CNC(=O)C2CC23CCC3)C1
|
CP003140071694
| -19.56
|
O=C(Cc1c[nH]cn1)N[C@H]1C[C@@H](CNC(=O)C2CC23CCC3)C1
|
C[C@H]1CN(C(=O)c2cc3n(n2)CCCO3)CCN1C(=O)c1nncs1
|
CP003045135622
| -23.29
|
O=C(c1cc2n(n1)CCCO2)N1CCN(C(=O)c2nncs2)CC1
|
CC1CC1CC(=O)N1CCC(CNC(=O)C2(c3ccc(Cl)cc3)CC2)CC1
|
CP001956768880
| -25.13
|
O=C(CC1CC1)N1CCC(CNC(=O)C2(c3ccccc3)CC2)CC1
|
CC(C(=O)N1CCC(CNC(=O)C2(c3cccc(F)c3)CC2)CC1)C1CC1
|
CP001957092999
| null |
O=C(CC1CC1)N1CCC(CNC(=O)C2(c3ccccc3)CC2)CC1
|
Cc1nc(CC(=O)N2CCN(c3nnnn3-c3ccccc3)[C@@H](C)C2)cs1
|
CP001368207734
| -25.3
|
O=C(Cc1cscn1)N1CCN(c2nnnn2-c2ccccc2)CC1
|
CC(C)C(CNC(=O)C1=CCC1)NC(=O)c1nccc2[nH]ccc12
|
CP003437957843
| -26.09
|
O=C(NCCNC(=O)c1nccc2[nH]ccc12)C1=CCC1
|
CCC1(C)C=C(C(=O)NCC(NC(=O)c2nccc3[nH]ccc23)C(C)C)C1
|
CP002092417740
| null |
O=C(NCCNC(=O)c1nccc2[nH]ccc12)C1=CCC1
|
Cc1n[nH]c2c(C(=O)NC3CCN(C(=O)C=CC4CCC4)CC3)cccc12
|
CP001960567959
| -24.6
|
O=C(NC1CCN(C(=O)C=CC2CCC2)CC1)c1cccc2cn[nH]c12
|
C=CCC1(NC(=O)c2ccno2)CCCN(C(=O)C2(CC(C)C)COC2)C1
|
CP001779998440
| null |
O=C(NC1CCCN(C(=O)C2COC2)C1)c1ccno1
|
COCc1cc(C(=O)NC2CN(C(=O)C3(C(C)C)COC3)CC(C)(C)C2)on1
|
CP000719126249
| null |
O=C(NC1CCCN(C(=O)C2COC2)C1)c1ccno1
|
CC(C)C1(C(=O)N2CCCC(C)(NC(=O)c3cc(Cl)no3)C2)COC1
|
CP003240649065
| null |
O=C(NC1CCCN(C(=O)C2COC2)C1)c1ccno1
|
CCC(O)Cn1cc(CC2CCCCN2C(=O)C2(C#N)CC23CCC3)nn1
|
CP001174300779
| -16.35
|
O=C(C1CC12CCC2)N1CCCCC1Cc1c[nH]nn1
|
C=CC(CC)CC(=O)NC1CC2(CCN(C(=O)c3ccsc3OCC)C2)C1
|
CP001859484174
| -23.99
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
CCC(CC)C(=O)NC1CC2(CCN(C(=O)c3c(C)sc(C)c3C#N)C2)C1
|
CP001858975984
| -23.96
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
CCCC(C)C(=O)NC1CC2(CCN(C(=O)c3csc(Cl)c3)C2)C1
|
CP003329732804
| -23.83
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
CC(=CC(=O)NC1CC2(CCN(C(=O)c3csc(Cl)c3)C2)C1)C(F)F
|
CP003124324487
| -23.46
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
C=C(C)CC(=O)NC1CC2(CCN(C(=O)c3csc(C)c3)C2)C1
|
CP003512613103
| -22.89
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
COC(CC(C)C)C(=O)NC1CC2(CCN(C(=O)c3cscc3C)C2)C1
|
CP002601470993
| -22.6
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
CSC(C)CC(=O)NCC1CC2(CCC2)CN1C(=O)c1csc(C)c1
|
CP003229220790
| -21.32
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
CCCC(C)(O)C(=O)NC1CC2(CCN(C(=O)c3csc(C)c3)C2)C1
|
CP003124231860
| -21.15
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
COC(C(=O)NC1CC2(CCN(C(=O)c3csc(C)c3N)C2)C1)C(C)C
|
CP002601465401
| -20.96
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
COCC(C)(O)C(=O)NC1CC2(CCN(C(=O)c3ccsc3Cl)C2)C1
|
CP003124158277
| -20.32
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
CCCCC(O)C(=O)NC1CC2(CCN(C(=O)c3cscc3C)C2)C1
|
CP003124192426
| -20.02
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
O=C(c1cscc1Cl)N1CCC2(CCC2)C1
|
CP000002776173
| -19.9
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
COCCC(=O)NC1CC2(CCN(C(=O)c3csc(C)c3N)C2)C1
|
CP003329693516
| -19.64
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
COCc1sccc1C(=O)N1CC(C(=O)OC)C2(CCC2)C1
|
CP001673979076
| -19.46
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
CSCCC(=O)NC1CC2(CCN(C(=O)c3ccsc3)C2)C1
|
CP003192171553
| -19.28
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
CC(C)=CC(=O)NC1CC2(CCN(C(=O)c3cscc3C(F)F)C2)C1
|
CP003123937016
| -18.99
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
Cc1cc(C(=O)N2CCC3(CC(NC(=O)COCCO)C3)C2)cs1
|
CP003329856277
| -18.48
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
Cc1scc(C(=O)N2CCC3(CC(NC(=O)CCNC(N)=O)C3)C2)c1N
|
CP002601272606
| -16.89
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
COc1sccc1C(=O)N1CCC2(CC(NC(=O)C=CC(N)=O)C2)C1
|
CP003124223218
| -16.23
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
COCC(C)C(=O)NCC1CC2(CCC2)CN1C(=O)c1csc(C#N)c1
|
CP002766376482
| -16.14
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
COC1CC2(CCN(C(=O)c3cscc3C(F)(F)F)C2)C1
|
CP002289736468
| -15.88
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
COc1sccc1C(=O)N1CCC2(CC(NC(=O)[C@H](C)O)C2)C1
|
CP003512631840
| -14.05
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
NC1CN(C(=O)c2cscc2Cl)CC12CCC2
|
CP000034165837
| -2.76
|
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
CC(C)(F)CCC(=O)NCC1CC2(CCC2)CN1C(=O)c1ccsc1
|
CP003229375081
| null |
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
Cc1sc(C)c(C(=O)N2CCC3(CC(F)C3)C2)c1C#N
|
CP002485371208
| null |
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
CC(C)[C@H](O)C(=O)NCC1CC2(CCC2)CN1C(=O)c1csc(Cl)c1
|
CP003229282142
| null |
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
COc1sccc1C(=O)N1CC2(CCC2)CC1CNC(=O)C(F)C(C)C
|
CP002766495964
| null |
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
CCNC(=O)CCC(=O)NCC1CC2(CCC2)CN1C(=O)c1csc(C)c1
|
CP002161891976
| null |
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
Cc1sccc1C(=O)N1CC2(CCC2)CC1CNC(=O)[C@H](C)O
|
CP003503093662
| null |
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
CNS(=O)(=O)CCC(=O)NCC1CC2(CCC2)CN1C(=O)c1ccsc1
|
CP002766462629
| null |
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
CCOc1sccc1C(=O)N1CC2(CCC2)CC1CNC(=O)CN(C)C
|
CP002766596345
| null |
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
CSC(C)CC(=O)NCC1CC2(CCC2)CN1C(=O)c1ccsc1
|
CP003382817393
| null |
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
CSC=CC(=O)NCC1CC2(CCC2)CN1C(=O)c1ccsc1
|
CP003503097715
| null |
O=C(c1ccsc1)N1CCC2(CCC2)C1
|
CC1=C(C(=O)NCCOCCN(C)C(=O)c2ccnc3c2CCC3)CCCC1
|
CP000770700399
| -20.78
|
O=C(NCCOCCNC(=O)c1ccnc2c1CCC2)C1=CCCCC1
|
CCc1c(C(=O)NCC2(NC(=O)c3ccc(F)s3)CCOCC2)ccn1C
|
CP001873239580
| -23.85
|
O=C(NCC1(NC(=O)c2cccs2)CCOCC1)c1cc[nH]c1
|
Cc1cc(Cl)c(C(=O)NC2(CNC(=O)c3c[nH]cc3C)CCOCC2)s1
|
CP002698278091
| -22.08
|
O=C(NCC1(NC(=O)c2cccs2)CCOCC1)c1cc[nH]c1
|
O=C(NCCCN(C(=O)[C@H]1C[C@H](n2ccnn2)C1)C1CC1)C1(F)CCOCC1
|
CP000979256952
| -20.17
|
O=C(NCCCN(C(=O)[C@H]1C[C@H](n2ccnn2)C1)C1CC1)C1CCOCC1
|
COc1cnc(C(=O)NCC2CCCN(C(=O)C3=CCCO3)CC2)nc1
|
CP002657842679
| -23.64
|
O=C(NCC1CCCN(C(=O)C2=CCCO2)CC1)c1ncccn1
|
Cc1cc(C)c(C(=O)N2CCCCC(NC(=O)c3cc(C)n(C4CC4)c3C)C2)[nH]1
|
CP000159390757
| -27.27
|
O=C(NC1CCCCN(C(=O)c2ccc[nH]2)C1)c1ccn(C2CC2)c1
|
C=C1CCC1C(=O)N1CCC2(CCCC2CNC(=O)C(O)COC)CC1
|
CP002590342913
| -23.99
|
C=C1CCC1C(=O)N1CCC2(CCCC2)CC1
|
C=C1CCC1C(=O)N1CCC2(CCCC2CNC(=O)CC)CC1
|
CP003511325412
| -21.18
|
C=C1CCC1C(=O)N1CCC2(CCCC2)CC1
|
C=C1CCC1C(=O)N1CCC2(CCCC2CNC(=O)C(CO)NC(N)=O)CC1
|
CP000711821560
| -17.82
|
C=C1CCC1C(=O)N1CCC2(CCCC2)CC1
|
COCC1(C(=O)N2CC=CC(NC(=O)c3c[nH]c(=O)c4ccccc34)C2)CCC1
|
CP000046494865
| -34.96
|
O=C(NC1C=CCN(C(=O)C2CCC2)C1)c1c[nH]c(=O)c2ccccc12
|
CC(C)C(C(=O)N[C@H]1C[C@@H](NC(=O)C2CCN(C)C(=O)C2)C1)n1cnnc1
|
CP002250304340
| null |
O=C1CC(C(=O)N[C@H]2C[C@@H](NC(=O)Cn3cnnc3)C2)CCN1
|
CCN(C(=O)Cc1cnoc1)C1CCN(C(=O)C2CCC3(CCC3)CC2)C1
|
CP002266416833
| -13.44
|
O=C(Cc1cnoc1)NC1CCN(C(=O)C2CCC3(CCC3)CC2)C1
|
Cc1cc(C(=O)N2CCCC3(CCN(C(=O)CCOC4CC4)CC3)C2)ccn1
|
CP000929431871
| -21.82
|
O=C(CCOC1CC1)N1CCC2(CCCN(C(=O)c3ccncc3)C2)CC1
|
CNC(=O)CCCC(=O)N1[C@@H]2CC[C@H]1C[C@@H](NC(=O)C1CCS(=O)(=O)C1)C2
|
CP002134431635
| null |
O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2)C1CCS(=O)(=O)C1
|
C=CC(C)(O)C(=O)N1[C@@H]2CC[C@H]1C[C@@H](NC(=O)C1CCS(=O)(=O)C1(C)C)C2
|
CP002135235816
| null |
O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2)C1CCS(=O)(=O)C1
|
CC(C)C(CO)C(=O)N1[C@@H]2CC[C@H]1C[C@@H](NC(=O)C1CCS(=O)(=O)C1)C2
|
CP002792052546
| null |
O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2)C1CCS(=O)(=O)C1
|
CN(C)C(=O)C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](NC(=O)C1CCS(=O)(=O)C1)C2
|
CP002134431897
| null |
O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2)C1CCS(=O)(=O)C1
|
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