clean_smiles
stringlengths
18
103
id
stringlengths
14
14
value
float64
-87.36
10k
scaffold
stringlengths
0
100
Cn1nc(C(=O)N2CCC3(CCN(C(=O)Cn4ccnn4)CC3)C2)cc1C1CC1
CP000230071013
-33.47
O=C(Cn1ccnn1)N1CCC2(CC1)CCN(C(=O)c1cc(C3CC3)[nH]n1)C2
CC(CC1CN(C(=O)C2CC3(CCC3)C2)C1)NC(=O)c1ccc(C(C)C)[nH]c1=O
CP000124967960
-36.42
O=C(NCCC1CN(C(=O)C2CC3(CCC3)C2)C1)c1ccc[nH]c1=O
Cc1ccc2cc(C(=O)N[C@H]3C[C@@H](NC(=O)C(C)n4cccc4)C3)ccc2c1
CP001124280044
-36.15
O=C(Cn1cccc1)N[C@H]1C[C@@H](NC(=O)c2ccc3ccccc3c2)C1
O=C(N[C@H]1C[C@H](NC(=O)C2CCCCCCC2)C1)c1cccc(-n2cncn2)c1
CP000339699215
10,000
O=C(N[C@H]1C[C@H](NC(=O)C2CCCCCCC2)C1)c1cccc(-n2cncn2)c1
O=C1CC(CC(=O)NC2(CNC(=O)COc3ccc4c(c3)CCC4)CC2)C1
CP002200979241
-24.69
O=C1CC(CC(=O)NC2(CNC(=O)COc3ccc4c(c3)CCC4)CC2)C1
CCc1c(C(=O)NCC2CC3COCC3N2C(=O)c2cncnc2)nnn1CC
CP000181517823
-39.19
O=C(NCC1CC2COCC2N1C(=O)c1cncnc1)c1c[nH]nn1
O=C(NCC1CC(Nc2ncnc3[nH]ccc23)C1)c1ccc(-n2cnnc2)cc1
CP000276285008
-37.04
O=C(NCC1CC(Nc2ncnc3[nH]ccc23)C1)c1ccc(-n2cnnc2)cc1
O=C(Cc1ccc(O)cn1)NC1CCN(CCNC(=O)C2CC2)CC1
CP003084978589
-31.39
O=C(Cc1ccccn1)NC1CCN(CCNC(=O)C2CC2)CC1
CCOC1CC1C(=O)NCCN1CCC(NC(=O)Cc2ccc(F)cn2)CC1
CP000909758851
-27.27
O=C(Cc1ccccn1)NC1CCN(CCNC(=O)C2CC2)CC1
CSC(C)C(=O)NC1CCCCC1CNC(=O)CCCc1cccnc1
CP002843859368
-33.71
O=C(CCCc1cccnc1)NCC1CCCCC1
CC=CC(O)C(=O)NC[C@H]1CC[C@H](CNC(=O)CCCc2cccnc2)CC1
CP000907526360
-32.8
O=C(CCCc1cccnc1)NCC1CCCCC1
C=CC(C)(CC)C(=O)N[C@H]1CC[C@H](CNC(=O)CCCc2cccnc2)CC1
CP000913659948
-32.43
O=C(CCCc1cccnc1)NCC1CCCCC1
CC(C)OCC(=O)NC[C@H]1CC[C@H](CNC(=O)CCCc2cccnc2)CC1
CP000907134606
-30.85
O=C(CCCc1cccnc1)NCC1CCCCC1
O=C(CCCc1cccnc1)NC[C@H]1CC[C@H](NC(=O)CCCCF)CC1
CP002006474390
-30.65
O=C(CCCc1cccnc1)NCC1CCCCC1
CC(CCO)C(=O)NCC(NC(=O)CCCc1cccnc1)C1CCCCC1
CP000682500675
-28.18
O=C(CCCc1cccnc1)NCC1CCCCC1
COCc1nc(CN2CC3(CC(NC(=O)C4CC45CC5)CO3)C2)cs1
CP002418169135
-25.18
O=C(NC1COC2(C1)CN(Cc1cscn1)C2)C1CC12CC2
CCCCC1(C(=O)N2CCC3(CC2)CN(C(=O)C2CSC(C)=N2)C3)CC1
CP002688711545
-26.22
O=C(C1CC1)N1CCC2(CC1)CN(C(=O)C1CSC=N1)C2
O=C(NCC1CCN(C(=O)C23CC2C3)C12CC2)c1ccnn1CC1CCC1
CP001701494978
-31.75
O=C(NCC1CCN(C(=O)C23CC2C3)C12CC2)c1ccnn1CC1CCC1
C[C@H](CNc1cc(=O)n(C)cn1)NC(=O)C1=CCCCCC1
CP003470842104
-31.37
O=C(NCCNc1cc(=O)[nH]cn1)C1=CCCCCC1
COc1cccc(C(C)NC(=O)NC2CC(Cc3ccccc3)C2)n1
CP001563439431
-28.22
O=C(NCc1ccccn1)NC1CC(Cc2ccccc2)C1
O=C(CNc1ncccn1)N[C@H]1C[C@H](CNC(=O)c2ccc3c(c2)COC3)C1
CP000650154177
-34.62
O=C(CNc1ncccn1)N[C@H]1C[C@H](CNC(=O)c2ccc3c(c2)COC3)C1
CC(C)(C)OC(=O)NCC1(C(=O)N2CC3CCCC(CO)(C2)C3O)CCCC1
CP000390759803
10,000
O=C(C1CCCC1)N1CC2CCCC(C2)C1
CC(=O)CC1(C(=O)N2CC3CCCC(CO)(C2)C3O)CCCC1
CP001540010297
10,000
O=C(C1CCCC1)N1CC2CCCC(C2)C1
CCn1nc(C)c(C(=O)N[C@H]2CC[C@@H](N(C)C(=O)[C@@H]3COC(C)(C)O3)CC2)n1
CP000602917174
10,000
O=C(N[C@H]1CC[C@@H](NC(=O)[C@@H]2COCO2)CC1)c1cn[nH]n1
Cn1c(Cl)cnc1C(=O)N1CCOC(CNC(=O)CCN2CCCC2=O)C1
CP001947682047
-50.52
O=C(CCN1CCCC1=O)NCC1CN(C(=O)c2ncc[nH]2)CCO1
O=C(Cn1ccccc1=O)N1CC(NC(=O)C2(CO)COC2)Cc2ccccc21
CP000214339516
-31.32
O=C(NC1Cc2ccccc2N(C(=O)Cn2ccccc2=O)C1)C1COC1
C[C@H]1CN(C(=O)c2cc3ccccc3[nH]2)C[C@H]1NC(=O)c1cc[nH]c(=O)c1
CP001821719869
-45.07
O=C(N[C@H]1CCN(C(=O)c2cc3ccccc3[nH]2)C1)c1cc[nH]c(=O)c1
C[C@H]1CN(C(=O)c2cc3ccccc3n2C)C[C@H]1NC(=O)c1ccn(O)c(=O)c1
CP000064533496
-44.31
O=C(N[C@H]1CCN(C(=O)c2cc3ccccc3[nH]2)C1)c1cc[nH]c(=O)c1
Cc1c(F)ccc2[nH]c(C(=O)N3CC[C@H](NC(=O)c4cc[nH]c(=O)c4)C3)cc12
CP001146509569
-29.32
O=C(N[C@H]1CCN(C(=O)c2cc3ccccc3[nH]2)C1)c1cc[nH]c(=O)c1
Cc1nc(C)c(F)c(NC2CC(O)(CNC(=O)c3cnc4c(c3)ncn4C)C2)n1
CP000127250863
-44.62
O=C(NCC1CC(Nc2ccncn2)C1)c1cnc2[nH]cnc2c1
N#Cc1nccc(NC2CC(F)(CNC(=O)c3cnc4[nH]cnc4c3)C2)n1
CP001392584631
-40.36
O=C(NCC1CC(Nc2ccncn2)C1)c1cnc2[nH]cnc2c1
CC(C)(C)C(=O)NC1Cc2ccccc2N(C(=O)Cc2ccc(F)cn2)C1
CP002150127401
-35.23
O=C(Cc1ccccn1)N1CCCc2ccccc21
C=CC(O)C(=O)NC1Cc2ccccc2N(C(=O)Cc2ccc(OCC)cn2)C1
CP000214417809
-35.05
O=C(Cc1ccccn1)N1CCCc2ccccc21
CC(C)C(C)C(=O)NC1Cc2ccccc2N(C(=O)Cc2ccc(F)cn2)C1
CP000940622002
-33.62
O=C(Cc1ccccn1)N1CCCc2ccccc21
CC(C)COC(C)C(=O)NC1Cc2ccccc2N(C(=O)Cc2ccccn2)C1
CP000213982270
-32.22
O=C(Cc1ccccn1)N1CCCc2ccccc21
CCSCC(=O)NC1Cc2ccccc2N(C(=O)Cc2ccc(O)cn2)C1
CP002150252118
-31.67
O=C(Cc1ccccn1)N1CCCc2ccccc21
CC(C(=O)N1CC(NC(=O)[C@@H](C)O)Cc2ccccc21)c1ccccn1
CP002757691531
-31.1
O=C(Cc1ccccn1)N1CCCc2ccccc21
CC=C(C)C(=O)NC1Cc2ccccc2N(C(=O)Cc2ccc(O)cn2)C1
CP002150102844
-31.07
O=C(Cc1ccccn1)N1CCCc2ccccc21
CCC(CC)C(=O)NC1Cc2ccccc2N(C(=O)C(C)(O)c2ccccn2)C1
CP000213971883
-30.54
O=C(Cc1ccccn1)N1CCCc2ccccc21
CC(=O)NC1Cc2ccccc2N(C(=O)C(C)c2ccc(N)cn2)C1
CP003079562006
-27.47
O=C(Cc1ccccn1)N1CCCc2ccccc21
COc1cc2c(c(OC)c1)N(C(=O)Cc1cccc(OC)n1)CCC2
CP001221806902
-26.91
O=C(Cc1ccccn1)N1CCCc2ccccc21
COc1cccnc1CC(=O)N1CCC(N)c2ccccc21
CP002172492253
-26.79
O=C(Cc1ccccn1)N1CCCc2ccccc21
CC(C(=O)N1CCCc2c(CN)cccc21)c1ccccn1
CP002172473651
-26.47
O=C(Cc1ccccn1)N1CCCc2ccccc21
C=C(C)CCC(=O)NC1Cc2ccccc2N(C(=O)C(C)(C)c2ccccn2)C1
CP000214147836
-23.53
O=C(Cc1ccccn1)N1CCCc2ccccc21
COCC1(C(=O)NC2CN(C(=O)c3cn[nH]c(=O)c3)CCC2C)CCOCC1
CP000896889287
-30.25
O=C(NC1CCCN(C(=O)c2cn[nH]c(=O)c2)C1)C1CCOCC1
CC(C)(NC(=O)c1cc[nH]n1)C1CCCN1C(=O)c1ccc(-n2cnnc2)cc1
CP000075464544
-33.77
O=C(NCC1CCCN1C(=O)c1ccc(-n2cnnc2)cc1)c1cc[nH]n1
CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)N2CC[C@@]3(CO)CCC[C@@H]23)CC1
CP001048113773
-37.07
O=C(C1CCCCC1)N1CCC2CCC[C@H]21
CC1CCc2c(C(=O)N3CCC3CNC(=O)C3CC=CCC3)csc2C1
CP002991510450
-32.64
O=C(NCC1CCN1C(=O)c1csc2c1CCCC2)C1CC=CCC1
O=C(NCc1nc(-c2cccc(Cl)c2)no1)NCC1CCC12CCOCC2
CP001281652036
-30.9
O=C(NCc1nc(-c2ccccc2)no1)NCC1CCC12CCOCC2
Cc1cncc(CC(=O)NC2CCCC(NC(=O)c3cnn(C4CCC4)c3)C2)c1
CP000307184312
-35.98
O=C(Cc1cccnc1)NC1CCCC(NC(=O)c2cnn(C3CCC3)c2)C1
CC=CC(O)C(=O)NCC1CCC(NC(=O)CC2C(=O)Nc3ccccc32)C1
CP000569722848
-28.93
O=C(CC1C(=O)Nc2ccccc21)NC1CCCC1
CC(Cn1cc(CCCCCO)nn1)NC(=O)c1cncc(-c2cc[nH]n2)c1
CP001116387876
-30.16
O=C(NCCn1ccnn1)c1cncc(-c2cc[nH]n2)c1
Cc1cnc2cc(C(=O)NCCCN(C(=O)C=C3CCC(C)C3)C3CC3)ccn12
CP000158086330
-44.2
O=C(NCCCN(C(=O)C=C1CCCC1)C1CC1)c1ccn2ccnc2c1
Cn1cc(C(=O)N2CC3CCC2C(CNC(=O)C2(O)COC2)C3)c(C(F)F)n1
CP000641443191
-33.35
O=C(NCC1CC2CCC1N(C(=O)c1cn[nH]c1)C2)C1COC1
CC(CC1CN(C(=O)C=CBr)C1)NC(=O)C1CC1C1CCCC1
CP003511178718
-36.07
O=C(NCCC1CNC1)C1CC1C1CCCC1
C[S+]([O-])CCC(=O)N1CC(O)(CCNC(=O)C2CC2C2CCCC2)C1
CP003241525192
-31.46
O=C(NCCC1CNC1)C1CC1C1CCCC1
CC(CC1CN(C(=O)CC(C)(F)F)C1)NC(=O)C1CC1C1CCCC1
CP003117448370
-31.24
O=C(NCCC1CNC1)C1CC1C1CCCC1
CC(CC1CN(C(=O)C(C)(C)CCCO)C1)NC(=O)C1CC1C1CCCC1
CP001777394303
-30.91
O=C(NCCC1CNC1)C1CC1C1CCCC1
CCC(C)(C)OCC(=O)N1CC(CC(C)NC(=O)C2CC2C2CCCC2)C1
CP001777394394
-28.39
O=C(NCCC1CNC1)C1CC1C1CCCC1
CC(C)n1cncc1C(=O)NCC(NC(=O)C1(C)CS(=O)(=O)C1)C1CC1
CP002963191384
-37.77
O=C(NCC(NC(=O)C1CS(=O)(=O)C1)C1CC1)c1cnc[nH]1
COCCOCCN1CCC2(CC1)CN(C(=O)c1cnc3ccccc3n1)C2
CP000548468276
-30.85
O=C(c1cnc2ccccc2n1)N1CC2(CCNCC2)C1
Cc1cccc(-c2nnc(N3CC=CCC3)n2CC2CCOC2)n1
CP002373845863
-45.9
C1=CCN(c2nnc(-c3ccccn3)n2CC2CCOC2)CC1
O=C(CN1CCC2(CCCO2)C1)Nc1nccs1
CP000610693710
-53.76
O=C(CN1CCC2(CCCO2)C1)Nc1nccs1
Cc1cnc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CC23CC(C)(C)C3)cc1C
CP002259989184
-36.29
O=C(c1ccccn1)N1C[C@@H]2C[C@H]1CN2C(=O)C1CC12CCC2
CN(C)c1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CC23CC(O)C3)nc1
CP002258716055
-34
O=C(c1ccccn1)N1C[C@@H]2C[C@H]1CN2C(=O)C1CC12CCC2
CC(C)(C)c1ocnc1C(=O)NCC1(NC(=O)C2CCCOC2)CCC1
CP002690834237
-30.08
O=C(NCC1(NC(=O)C2CCCOC2)CCC1)c1cocn1
Cc1cccc2[nH]cc(CC(=O)NCCCCCCNC(=O)c3cnsn3)c12
CP001191401217
-38.06
O=C(Cc1c[nH]c2ccccc12)NCCCCCCNC(=O)c1cnsn1
C[C@@H](NC(=O)CCN1CCCC1)C1CN(C(=O)CSCC2CCCCO2)C1
CP002145590807
-28.65
O=C(CCN1CCCC1)NCC1CN(C(=O)CSCC2CCCCO2)C1
CC(C)N(CCN(C)C(=O)Cc1nn(C)c2ccccc12)C(=O)C=CC1CCC1
CP000014944337
-25.39
O=C(C=CC1CCC1)NCCNC(=O)Cc1n[nH]c2ccccc12
CC(C)(C)C(=O)N1CCC2(CCCC2CNC(=O)C=CC2CCOC2)CC1
CP001779124059
10,000
O=C(C=CC1CCOC1)NCC1CCCC12CCNCC2
NC(=O)C=CC(=O)N1CCC[C@H](NC(=O)c2nc3n(n2)CCCN3)C1
CP003222970106
-40.63
O=C(N[C@H]1CCCNC1)c1nc2n(n1)CCCN2
CSCCC(=O)N1CCC[C@H](NC(=O)c2nc3n(n2)CCCN3)C1
CP003422953529
-28.15
O=C(N[C@H]1CCCNC1)c1nc2n(n1)CCCN2
CCOC(=O)C1CN(Cc2cn(-c3ccccc3)nc2-c2ccncc2)C1
CP000523133549
-34.66
c1ccc(-n2cc(CN3CCC3)c(-c3ccncc3)n2)cc1
COC1(C(F)(F)F)CN(Cc2cn(-c3ccccc3)nc2-c2ccncc2)C1
CP000407378468
-32.81
c1ccc(-n2cc(CN3CCC3)c(-c3ccncc3)n2)cc1
Cc1cc(C(=O)NC2CCCC2CNC(=O)CC2CCSCC2)nc(O)n1
CP002096656983
-38.57
O=C(CC1CCSCC1)NCC1CCCC1NC(=O)c1ccncn1
CN(CCOCCNC(=O)c1cccc2c1COC2)C(=O)CC1(O)CCCC1
CP000770730054
-33.61
O=C(CC1CCCC1)NCCOCCNC(=O)c1cccc2c1COC2
CC1CCN(C(CNC(=O)[C@H]2C[C@H]3CNC[C@H]3C2)c2cccs2)CC1
CP001160086442
-25.42
O=C(NCC(c1cccs1)N1CCCCC1)[C@H]1C[C@H]2CNC[C@H]2C1
CSCc1noc(CCC(=O)NC2CCCC23CCC3)n1
CP002286951110
-34.24
O=C(CCc1ncno1)NC1CCCC12CCC2
COC(=O)c1nsc(N2CCCC(CNC(=O)CN3CCOCC3)C2)n1
CP002043791554
-38.51
O=C(CN1CCOCC1)NCC1CCCN(c2ncns2)C1
CCc1nn(C)cc1C(=O)N1CCC2(C1)CN(C(=O)C1CC3(CC3)C1)C2
CP002789782207
-33.62
O=C(c1cn[nH]c1)N1CCC2(C1)CN(C(=O)C1CC3(CC3)C1)C2
CC1(C)COC1C(=O)NCC1=CCN(c2nc(C3CC3)nc3[nH]ccc23)CC1
CP000420852034
-28.97
O=C(NCC1=CCN(c2nc(C3CC3)nc3[nH]ccc23)CC1)C1CCO1
COC1CCC(C(=O)NCC[C@H]2CCCN2C(=O)CNC(=O)C2CC2)CC1
CP001942074255
-26.6
O=C(NCC[C@H]1CCCN1C(=O)CNC(=O)C1CC1)C1CCCCC1
COCC1(C(=O)NCC[C@H]2CCCN2C(=O)CNC(=O)C2CC2)CCCCC1
CP001028460686
-24.58
O=C(NCC[C@H]1CCCN1C(=O)CNC(=O)C1CC1)C1CCCCC1
O=C(C1CC1)N1CCCCC(C2CN(C(=O)[C@H]3CCCO3)C2)C1
CP003507415542
-31.54
O=C(C1CC1)N1CCCCC(C2CN(C(=O)[C@H]3CCCO3)C2)C1
CC(CN(C)C(=O)C=Cc1cn(C)cn1)NC(=O)c1ccc2c(c1)C(=O)NC2=O
CP000323542718
-46.66
O=C(C=Cc1c[nH]cn1)NCCNC(=O)c1ccc2c(c1)C(=O)NC2=O
CCn1ncnc1CN1CCC2(NC(=O)CCC3CCCOC3)CCCC12
CP001584298976
-22.7
O=C(CCC1CCCOC1)NC12CCCC1N(Cc1ncn[nH]1)CC2
O=C(CCn1cccn1)NCCCOCCNC(=O)C1CC2(CCC2)C1
CP002527703703
-28.13
O=C(CCn1cccn1)NCCCOCCNC(=O)C1CC2(CCC2)C1
O=C(NC1CCCN(C(=O)CC2CC=CC2)C1)c1cnsn1
CP003484231404
-32.38
O=C(NC1CCCN(C(=O)CC2CC=CC2)C1)c1cnsn1
COc1ccnc(C(=O)N2CC3CCCC(NC(=O)Cc4ccnn4C)C3C2)c1
CP000190880525
-34.41
O=C(Cc1ccn[nH]1)NC1CCCC2CN(C(=O)c3ccccn3)CC21
Cc1ccc(NC(=O)c2nc3cc(Br)cnc3[nH]2)c(OC(F)F)c1
CP001346392640
-35.95
O=C(Nc1ccccc1)c1nc2cccnc2[nH]1
CC1CN2CCN1C(C(=O)N1CCC(CN(C)C(=O)c3cncs3)CC1)C2
CP002121437979
-30.23
O=C(NCC1CCN(C(=O)C2CN3CCN2CC3)CC1)c1cncs1
Cc1ccc(C(=O)NC(CNc2ccc(C#N)cn2)C2CCCCC2)cc1CO
CP000337872471
-34.29
O=C(NC(CNc1ccccn1)C1CCCCC1)c1ccccc1
CCc1cc(C(=O)NCC(C)CN(C)C(=O)CC2(O)CCC2)c(C)nn1
CP002774564513
-36.88
O=C(CC1CCC1)NCCCNC(=O)c1ccnnc1
CC(C(=O)NCC(O)CNC(=O)c1cc(Cl)nnc1Cl)C1CCC1
CP003440444520
-35.04
O=C(CC1CCC1)NCCCNC(=O)c1ccnnc1
COC(C(=O)NCC(C)CN(C)C(=O)c1ccnnc1C)C1CC(F)(F)C1
CP002025616690
-34.96
O=C(CC1CCC1)NCCCNC(=O)c1ccnnc1
CC(O)(C(=O)NCCCNC(=O)c1cc(Cl)nnc1Cl)C1CCC1
CP003147027291
-32.54
O=C(CC1CCC1)NCCCNC(=O)c1ccnnc1
CCc1cc(C(=O)NC(C)CC(C)NC(=O)CC2CC(O)C2(C)C)c(C)nn1
CP000630073428
-31.27
O=C(CC1CCC1)NCCCNC(=O)c1ccnnc1
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CP002736458087
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CP001968951395
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CP003260788715
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