clean_smiles
stringlengths
18
103
id
stringlengths
14
14
value
float64
-87.36
10k
scaffold
stringlengths
0
100
Cc1noc(C(=O)NCCOC2CN(C(=O)C3CC3(C)C(C)C)C2)n1
CP003012080156
-35.55
O=C(NCCOC1CN(C(=O)C2CC2)C1)c1ncno1
N#Cc1cccnc1NCC1(O)CN(C(=O)CC2CC3CCC2C3)C1
CP002467648970
-40.48
O=C(CC1CC2CCC1C2)N1CC(CNc2ccccn2)C1
Cc1nscc1C(=O)NCC[C@H](C)NC(=O)c1cnn(-c2ccccn2)c1
CP001883208072
-28.26
O=C(NCCCNC(=O)c1cnn(-c2ccccn2)c1)c1cnsc1
O=C(NCCC1CC(Nc2ncnc3c2CCCC3)C1)c1ccc(Cl)nn1
CP001456736933
-48.21
O=C(NCCC1CC(Nc2ncnc3c2CCCC3)C1)c1cccnn1
O=C(c1cnns1)N1CCOCC2(COCCN2C(=O)c2ccco2)C1
CP002991037013
-25.63
O=C(c1cnns1)N1CCOCC2(COCCN2C(=O)c2ccco2)C1
Cc1nocc1C(=O)N1CCC(CCNC(=O)c2cncn2C)CC1
CP003165345433
-34.16
O=C(NCCC1CCN(C(=O)c2cnoc2)CC1)c1cnc[nH]1
Cc1nocc1C(=O)N1CCC(C(C)(C)CNC(=O)c2c(C)ncn2C)CC1
CP000797250077
-33.59
O=C(NCCC1CCN(C(=O)c2cnoc2)CC1)c1cnc[nH]1
CCc1[nH]ccc1C(=O)N1CCC2(CC1)CC(NC(=O)[C@H]1CNC(=O)N1)C2
CP002026816530
-34.32
O=C1NC[C@H](C(=O)NC2CC3(CCN(C(=O)c4cc[nH]c4)CC3)C2)N1
CCn1cc(CC(=O)N2CCOC(CNC(=O)C3CC(C)OC3C)C2)cn1
CP001948462221
-34.86
O=C(NCC1CN(C(=O)Cc2cn[nH]c2)CCO1)C1CCOC1
Cc1n[nH]c(C)c1CC(=O)N1CCOC(C(C)NC(=O)C2CCOC2)C1
CP002678058668
-31.95
O=C(NCC1CN(C(=O)Cc2cn[nH]c2)CCO1)C1CCOC1
CC(Cc1cccc(F)c1)NC1CCN(c2cccnn2)CC1
CP001554739104
-32.01
c1ccc(CCNC2CCN(c3cccnn3)CC2)cc1
Cc1ccc2c(CC(=O)NC3(C)CCN(Cc4cc(C5CC5)no4)C3)c[nH]c2c1
CP000197065390
-25.36
O=C(Cc1c[nH]c2ccccc12)NC1CCN(Cc2cc(C3CC3)no2)C1
CN(C(=O)c1ncoc1C(C)(C)C)C1CN(C(=O)c2cnc3nccn3c2)C1
CP000837358205
-42.07
O=C(NC1CN(C(=O)c2cnc3nccn3c2)C1)c1cocn1
CC(C(=O)N[C@H]1C[C@@H](NC(=O)Cc2csc(Cl)c2)C1)n1cncn1
CP003451030126
-31.2
O=C(Cc1ccsc1)N[C@H]1C[C@@H](NC(=O)Cn2cncn2)C1
O=C(NCc1ccc(S(=O)(=O)NC2CC2)cc1)C(=O)NCC1(CF)CCC1
CP001288117570
-30.46
O=C(NCc1ccc(S(=O)(=O)NC2CC2)cc1)C(=O)NCC1CCC1
CC1CC2(CO1)CC(Nc1nccc3occc13)C2
CP000020699560
-25.38
c1cc2occc2c(NC2CC3(CCOC3)C2)n1
CN(C(=O)C[C@@H]1CCCC[C@H]1O)C1CCCN(C(=O)CC2(C)CCCC2)CC1
CP000809368051
-30.79
O=C(CC1CCCCC1)NC1CCCN(C(=O)CC2CCCC2)CC1
Cc1nc(C(=O)N(CCN(C)C(=O)c2cc3n(n2)CCO3)C(C)C)cs1
CP002540531972
-39.7
O=C(NCCNC(=O)c1cc2n(n1)CCO2)c1cscn1
CCOCc1nc(C(=O)NCC(CC)NC(=O)c2cc3n(n2)CCO3)cs1
CP002274528593
-33.26
O=C(NCCNC(=O)c1cc2n(n1)CCO2)c1cscn1
CS(=O)(=O)c1nccc(NCC(O)CNC(=O)C[C@@H]2CC=CCC2)n1
CP002395512608
-36.98
O=C(C[C@@H]1CC=CCC1)NCCCNc1ccncn1
Cc1cnc(C#N)nc1NCC(O)CNC(=O)C[C@@H]1CC=CCC1
CP002915731559
-34.09
O=C(C[C@@H]1CC=CCC1)NCCCNc1ccncn1
CC(CNC(=O)C[C@@H]1CC=CCC1)CNc1ccnc(C(F)(F)F)n1
CP002393633580
-33.63
O=C(C[C@@H]1CC=CCC1)NCCCNc1ccncn1
CC(C)Oc1cc(NCCCN(C)C(=O)C[C@@H]2CC=CCC2)ncn1
CP002397586906
-32.76
O=C(C[C@@H]1CC=CCC1)NCCCNc1ccncn1
CCc1nc(C#N)cc(NC(C)(C)CCNC(=O)C[C@@H]2CC=CCC2)n1
CP002211690652
-31.2
O=C(C[C@@H]1CC=CCC1)NCCCNc1ccncn1
CCOc1cc(N[C@@H](C)CCNC(=O)C[C@@H]2CC=CCC2)ncn1
CP002919590464
-31.16
O=C(C[C@@H]1CC=CCC1)NCCCNc1ccncn1
CC(CCNC(=O)C[C@@H]1CC=CCC1)Nc1cc(Cl)ncn1
CP003469490709
-28.17
O=C(C[C@@H]1CC=CCC1)NCCCNc1ccncn1
Cc1nc(C)c(F)c(N[C@H](CCNC(=O)C[C@@H]2CC=CCC2)C(C)C)n1
CP001922594440
-27.99
O=C(C[C@@H]1CC=CCC1)NCCCNc1ccncn1
Cc1nnccc1C(=O)N1CCCC1CN(C)c1ccc(C#N)nc1
CP002402048451
-37.88
O=C(c1ccnnc1)N1CCCC1CNc1cccnc1
Cc1ccoc1C(=O)NCC1CN(C(=O)Cc2cnn(C)c2C)C1
CP001901609686
-42.37
O=C(NCC1CN(C(=O)Cc2cn[nH]c2)C1)c1ccco1
CC(C(=O)N1CC(CNC(=O)c2ccc(Cl)o2)(C(N)=O)C1)c1cnn(C)c1
CP001709605742
-42.22
O=C(NCC1CN(C(=O)Cc2cn[nH]c2)C1)c1ccco1
Cc1cc(C(F)F)oc1C(=O)N[C@@H](C)C1CN(C(=O)Cc2cnn(C)c2)C1
CP001816640817
-38.54
O=C(NCC1CN(C(=O)Cc2cn[nH]c2)C1)c1ccco1
CCn1cc(CC(=O)N2CC(O)(CNC(=O)c3ccc(Cl)o3)C2)cn1
CP003080817076
-37.97
O=C(NCC1CN(C(=O)Cc2cn[nH]c2)C1)c1ccco1
Cc1n[nH]c(C)c1CC(=O)N1CC([C@H](C)NC(=O)c2ccc(C(N)=O)o2)C1
CP001816712995
-35.84
O=C(NCC1CN(C(=O)Cc2cn[nH]c2)C1)c1ccco1
Cc1oc(C(=O)NCC2(O)CN(C(=O)C(C)c3cnn(C)c3)C2)cc1CO
CP001804904749
-35.39
O=C(NCC1CN(C(=O)Cc2cn[nH]c2)C1)c1ccco1
COC1(CNC(=O)c2ccc(CO)o2)CN(C(=O)C(C)c2c(C)n[nH]c2C)C1
CP000654335403
-31.06
O=C(NCC1CN(C(=O)Cc2cn[nH]c2)C1)c1ccco1
Cc1nn(C)c(C)c1CC(=O)N1CC([C@@H](C)NC(=O)c2cc(CO)c(C)o2)C1
CP000792936786
-30.99
O=C(NCC1CN(C(=O)Cc2cn[nH]c2)C1)c1ccco1
CCn1cc(CC(=O)N2CC(O)(CNC(=O)c3cc(CO)c(C)o3)C2)cn1
CP001804904748
-30.03
O=C(NCC1CN(C(=O)Cc2cn[nH]c2)C1)c1ccco1
O=C(NC1CC(=O)N(C2CC2)C1)c1ccn(C(F)F)n1
CP002487737630
-30
O=C(NC1CC(=O)N(C2CC2)C1)c1cc[nH]n1
CN(CC1CN(C(=O)C2(O)CCCC2)C1)C(=O)c1csc(C(C)(C)C)n1
CP002591544720
-44.79
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
COC(=O)C1CCC(C(=O)N2CC([C@H](C)NC(=O)c3csc(CO)n3)C2)C1
CP001817470684
-39.14
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
CCc1nc(C(=O)N[C@H](C)C2CN(C(=O)C3CCCC3CC)C2)cs1
CP003248376198
-38.83
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
Cc1nc(C(=O)N[C@H](C)C2CN(C(=O)C3(O)CCCC3)C2)c(C)s1
CP003392562691
-38.1
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
Cc1scnc1C(=O)N[C@H](C)C1CN(C(=O)C2CCC(C)C2)C1
CP003507854582
-35.64
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
Cc1nc(C(=O)NCC2CN(C(=O)C3(O)CCCC3)C2)c(C)s1
CP001416812344
-35.5
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
CCC1CCCC1C(=O)N1CC(O)(C(C)NC(=O)c2csc(CO)n2)C1
CP002652666430
-35.31
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
COCc1nc(C(=O)NC(C)C2CN(C(=O)C3CCC(F)C3)C2)cs1
CP003057248166
-34.33
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
Cc1nc(C(=O)NCC2(C(N)=O)CN(C(=O)C3CCCC3C)C2)cs1
CP003011138302
-32.53
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
COC1(C(=O)N2CC([C@@H](C)NC(=O)c3nc(C)sc3C)C2)CCCC1
CP003247517808
-31.81
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
CC(=O)NC1(C(=O)N2CC([C@@H](C)NC(=O)c3ncsc3C)C2)CCCC1
CP002635427792
-31.54
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
COCC1(C(=O)N2CC(CNC(=O)c3ncsc3C)C2)CCCC1
CP001901864012
-31.47
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
Cc1scnc1C(=O)NC(C)C1CN(C(=O)C2(S(C)(=O)=O)CCCC2)C1
CP002673941594
-31.26
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
CCc1nc(C(=O)NC(C)C2CN(C(=O)C3(O)CCCC3)C2)cs1
CP003416942856
-28.6
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
C=CCNc1nc(C(=O)NCC2CN(C(=O)C3(CC=C)CCCC3)C2)cs1
CP002447832555
-28.24
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
CC(NC(=O)c1csc(CO)n1)C1(O)CN(C(=O)C2(N(C)C)CCCC2)C1
CP001768624161
-25.9
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
CCc1nc(C(=O)N[C@@H](C)C2CN(C(=O)C3(CC(C)=O)CCCC3)C2)cs1
CP001817756103
-22.34
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
Cc1sc(O)nc1C(=O)N[C@H](C)C1CN(C(=O)C2(CC(C)C)CCCC2)C1
CP002145737337
10,000
O=C(NCC1CN(C(=O)C2CCCC2)C1)c1cscn1
Cc1cc(C)c2ncc(C#N)c(NC[C@@H](C)NC(=O)c3ccc(F)o3)c2c1
CP001430797301
-44.18
O=C(NCCNc1ccnc2ccccc12)c1ccco1
C[C@@H](CNc1c(C#N)cnc2c(F)ccc(F)c12)NC(=O)c1ccc(Cl)o1
CP001430963586
-42.6
O=C(NCCNc1ccnc2ccccc12)c1ccco1
CC(CNc1c(C#N)cnc2c(Cl)cccc12)N(C)C(=O)c1ccc(CO)o1
CP000462353075
-40.91
O=C(NCCNc1ccnc2ccccc12)c1ccco1
CCC(CNC(=O)c1ccc(F)o1)Nc1c(C#N)cnc2cc(F)cc(F)c12
CP000510932330
-39.65
O=C(NCCNc1ccnc2ccccc12)c1ccco1
CC(CN(C)C(=O)c1ccc(F)o1)Nc1c(C#N)cnc2ccccc12
CP001923230088
-39.43
O=C(NCCNc1ccnc2ccccc12)c1ccco1
CCN(CCNC(=O)c1ccco1)c1c(C#N)cnc2ccccc12
CP002388185245
-37.16
O=C(NCCNc1ccnc2ccccc12)c1ccco1
CCc1ccc(C(=O)N[C@@H](C)CNc2c(C#N)cnc3ccccc23)o1
CP002059324119
-34.31
O=C(NCCNc1ccnc2ccccc12)c1ccco1
CCc1ccc(C(=O)N[C@H](C)CNc2c(C#N)cnc3c(F)cc(F)cc23)o1
CP000465123943
-34.27
O=C(NCCNc1ccnc2ccccc12)c1ccco1
N#Cc1cnc2ccc(Cl)cc2c1NCCNC(=O)c1ccc(C(N)=O)o1
CP001295228519
-33.41
O=C(NCCNc1ccnc2ccccc12)c1ccco1
Cc1cccc2c(NCCN(C)C(=O)c3ccc(CN(C)C)o3)c(C#N)cnc12
CP000333420527
-27.2
O=C(NCCNc1ccnc2ccccc12)c1ccco1
Cc1nc(O)ccc1C(=O)N1CC2(CN(C(=O)C3=CCCO3)CC2CO)C1
CP002138660474
-42.35
O=C(C1=CCCO1)N1CCC2(C1)CN(C(=O)c1cccnc1)C2
O=C(C1=CCCO1)N1CC(CO)C2(C1)CN(C(=O)c1cccnc1C(F)F)C2
CP000785052293
-39.97
O=C(C1=CCCO1)N1CCC2(C1)CN(C(=O)c1cccnc1)C2
CNc1ccc(C(=O)N2CC3(CCN(C(=O)C4=CCCO4)C3)C2)cn1
CP003243739224
-33.9
O=C(C1=CCCO1)N1CCC2(C1)CN(C(=O)c1cccnc1)C2
Cn1cccc(C(=O)N2CCC(CNC(=O)Cn3cc(N)cn3)C2)c1=O
CP002870176941
-45.1
O=C(Cn1cccn1)NCC1CCN(C(=O)c2ccc[nH]c2=O)C1
CC(C(=O)N(C)CC1CCN(C(=O)c2cccn(C)c2=O)C1)n1cccn1
CP002118958011
-41.28
O=C(Cn1cccn1)NCC1CCN(C(=O)c2ccc[nH]c2=O)C1
Cc1nn(CC(=O)NCC2CCN(C(=O)c3cccn(O)c3=O)C2)c(C)c1C
CP001245134130
-35.48
O=C(Cn1cccn1)NCC1CCN(C(=O)c2ccc[nH]c2=O)C1
Cc1cc(C(=O)N2CCC(CNC(=O)C(C)n3cccn3)C2(C)C)c(=O)[nH]c1C
CP000138503355
-31.6
O=C(Cn1cccn1)NCC1CCN(C(=O)c2ccc[nH]c2=O)C1
CCCC(=O)NCc1cnn2c1CN(C(=O)COCc1nnc(C)s1)CC2
CP002142934801
-27.98
O=C(COCc1nncs1)N1CCn2nccc2C1
Cc1nnc(COCC(=O)N2CCn3ncc(CNC(=O)CO)c3C2)s1
CP002796917198
-27.27
O=C(COCc1nncs1)N1CCn2nccc2C1
O=C(NCCCN1CCCCC1)C1CCN(CC(O)C2(O)COC2)CC1
CP001043802989
-13.2
O=C(NCCCN1CCCCC1)C1CCN(CCC2COC2)CC1
O=C(NC1CCCC1CNC(=O)c1ccnc2[nH]ccc12)c1cc(F)cnc1O
CP000320412521
-31.32
O=C(NC1CCCC1CNC(=O)c1ccnc2[nH]ccc12)c1cccnc1
Cc1csc(N2CCN(C(=O)C(=O)NC(CCC#N)c3ccccc3)CC2)n1
CP000477306988
-40.21
O=C(NCc1ccccc1)C(=O)N1CCN(c2nccs2)CC1
CCc1ccccc1CNC(=O)C(=O)N1CCN(c2nc(C)cs2)CC1
CP001512498343
-36.71
O=C(NCc1ccccc1)C(=O)N1CCN(c2nccs2)CC1
Cc1csc(N2CCN(C(=O)C(=O)NCc3ccc(F)c(Cl)c3)CC2)n1
CP001511580922
-34.84
O=C(NCc1ccccc1)C(=O)N1CCN(c2nccs2)CC1
O=C(N[C@H]1CCN(C(=O)C2CC3CCC(C3)C2)C1)c1ccc(=O)[nH]n1
CP003154781333
-35.13
O=C(N[C@H]1CCN(C(=O)C2CC3CCC(C3)C2)C1)c1ccc(=O)[nH]n1
CCOC(=O)C(O)Cn1cc(C(C)(C)NC(=O)C23CCCC(C)(C2)OC3)nn1
CP000240820416
-29.21
O=C(NCc1c[nH]nn1)C12CCCC(C1)OC2
Cc1cccc2nc(C(=O)NC34CCCC3N(c3nccnc3C#N)CC4)cn12
CP000236396277
-27.96
O=C(NC12CCCC1N(c1cnccn1)CC2)c1cn2ccccc2n1
Cc1cncc(C(=O)N[C@H]2[C@@H]3CN(C(=O)CCOc4ccc(C)c(C)c4)C[C@@H]32)c1
CP000359964929
-34.22
O=C(N[C@H]1[C@@H]2CN(C(=O)CCOc3ccccc3)C[C@@H]21)c1cccnc1
CNc1cncc(C(=O)N[C@H]2[C@@H]3CN(C(=O)CCOc4cccc(C)c4)C[C@@H]32)c1
CP000382929924
-26.4
O=C(N[C@H]1[C@@H]2CN(C(=O)CCOc3ccccc3)C[C@@H]21)c1cccnc1
CC(NC(=O)c1ccoc1)C(=O)N1CCn2ncc(CNC(=O)C(N)=O)c2C1
CP000790521810
-29.89
O=C(NCC(=O)N1CCn2nccc2C1)c1ccoc1
Cc1cc(F)cc(-n2cc(C3CCN(C(=O)C4(C5CC5)CCCO4)C3)nn2)c1
CP000240742858
-26.04
O=C(N1CCC(c2cn(-c3ccccc3)nn2)C1)C1(C2CC2)CCCO1
CCc1ncc(C(=O)NC2CC3CCC2N(C(=O)CC2CCCOC2)C3)s1
CP001605861698
-36.53
O=C(NC1CC2CCC1N(C(=O)CC1CCCOC1)C2)c1cncs1
CCN(CCNC(=O)C#CC1CCCCC1)C(=O)c1cccc2nonc12
CP002073141818
-39.36
O=C(C#CC1CCCCC1)NCCNC(=O)c1cccc2nonc12
Cc1cc(C(=O)NCC[C@H]2CCCN2C(=O)c2cc3c(o2)CCCC3)ns1
CP001941510531
-35.15
O=C(NCC[C@H]1CCCN1C(=O)c1cc2c(o1)CCCC2)c1ccsn1
CC(CCNC(=O)C1CCCCCC1)NC(=O)[C@H]1C[C@H](n2ccnn2)C1
CP002874885926
-36.24
O=C(NCCCNC(=O)[C@H]1C[C@H](n2ccnn2)C1)C1CCCCCC1
C[C@@H](CCNC(=O)[C@H]1C[C@H](n2ccnn2)C1)NC(=O)C1CCCCCC1
CP002661143780
-31.91
O=C(NCCCNC(=O)[C@H]1C[C@H](n2ccnn2)C1)C1CCCCCC1
Cc1ccc(C(=O)NCC2CC3CCC2N3C(=O)CCc2ccn[nH]2)[nH]1
CP002611306190
-33.1
O=C(NCC1CC2CCC1N2C(=O)CCc1ccn[nH]1)c1ccc[nH]1
CN(CC1CCN(C(=O)c2cncnc2)C1)C(=O)CCC1CCC(=O)N1
CP002947734656
-35.88
O=C(CCC1CCC(=O)N1)NCC1CCN(C(=O)c2cncnc2)C1
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