clean_smiles
stringlengths
18
103
id
stringlengths
14
14
value
float64
-53.9
401
scaffold
stringlengths
0
100
CCc1c(C(=O)NC2CCC(CNC(=O)c3csc(C)c3)C2)nnn1CC
CP001626716901
-26
O=C(NCC1CCC(NC(=O)c2c[nH]nn2)C1)c1ccsc1
Cn1cc(C(=O)NC2CCC(CNC(=O)c3ccsc3)C2)nn1
CP003499264041
-24.54
O=C(NCC1CCC(NC(=O)c2c[nH]nn2)C1)c1ccsc1
CC1CCC(C(=O)NC(C)C2CCCN(C(=O)c3cscc3Cl)C2)O1
CP003311209356
-21.1
O=C(NCC1CCCN(C(=O)c2ccsc2)C1)C1CCCO1
CCc1cscc1C(=O)N1CCC(C)C(CNC(=O)C2CCC(C)O2)C1
CP002351089496
-19.84
O=C(NCC1CCCN(C(=O)c2ccsc2)C1)C1CCCO1
CC1COC(C(=O)N(C)CC2CCCN(C(=O)c3ccsc3)C2)C1
CP003449162150
-19.03
O=C(NCC1CCCN(C(=O)c2ccsc2)C1)C1CCCO1
CN(C)C(C(=O)N[C@H]1C[C@H](CNC(=O)C(F)C2CCC2)C1)c1cscn1
CP002521127951
-13.03
O=C(CC1CCC1)NC[C@H]1C[C@H](NC(=O)Cc2cscn2)C1
Cc1nc(CC(=O)N[C@H]2C[C@H](CNC(=O)CC3CC(C(F)F)C3)C2)c(C)s1
CP001832722511
-9.09
O=C(CC1CCC1)NC[C@H]1C[C@H](NC(=O)Cc2cscn2)C1
COC(=O)c1ccnc(C(=O)NC2CC3CCCC(C2)N3C(=O)c2cnc[nH]2)c1
CP000179658909
-25.64
O=C(NC1CC2CCCC(C1)N2C(=O)c1cnc[nH]1)c1ccccn1
COc1cccc(C(=O)NC2CC3CCCC(C2)N3C(=O)c2cncn2C)n1
CP000860915196
-21.41
O=C(NC1CC2CCCC(C1)N2C(=O)c1cnc[nH]1)c1ccccn1
CC(C)(C)c1ccnc(C(=O)NC2CC3CCCC(C2)N3C(=O)c2cnc[nH]2)c1
CP000179658928
-20.22
O=C(NC1CC2CCCC(C1)N2C(=O)c1cnc[nH]1)c1ccccn1
Cn1cncc1C(=O)N1C2CCCC1CC(NC(=O)c1ncccc1Cl)C2
CP002205140191
null
O=C(NC1CC2CCCC(C1)N2C(=O)c1cnc[nH]1)c1ccccn1
Cc1ncc(C(=O)N2C3CCCC2CC(NC(=O)c2ccc(C#N)cn2)C3)n1C
CP000179589759
null
O=C(NC1CC2CCCC(C1)N2C(=O)c1cnc[nH]1)c1ccccn1
O=C(Cc1cncnc1)N1CCC(Nc2cnc(F)cn2)C(F)(F)CC1
CP001725012151
-26.4
O=C(Cc1cncnc1)N1CCCC(Nc2cnccn2)CC1
O=C(NCCC1(O)CN(C(=O)Cn2cnnc2)C1)C1=CCCO1
CP003506625600
-11.92
O=C(NCCC1CN(C(=O)Cn2cnnc2)C1)C1=CCCO1
Cc1nc(CN2CCC(C)C(NC(=O)C3CCc4cc(F)ccc43)C2)co1
CP001582722985
-26.95
O=C(NC1CCCN(Cc2cocn2)C1)C1CCc2ccccc21
Cc1cccc(OCC(=O)NC(C)CC2CN(C(=O)C3=CC(C)(C)C3)C2)c1
CP001777163819
-24.34
O=C(COc1ccccc1)NCCC1CN(C(=O)C2=CCC2)C1
Cc1cccc(OCC(=O)NC(C)CC2CN(C(=O)C3=CCC3)C2)c1
CP003117380495
-22.92
O=C(COc1ccccc1)NCCC1CN(C(=O)C2=CCC2)C1
CCc1nc(N)nc(N(C)C2CN(C(=O)C(OC)C3CC3)C2)n1
CP002912583204
-25.64
O=C(CC1CC1)N1CC(Nc2ncncn2)C1
CC(C)(C)c1nc(N)nc(NC2CN(C(=O)CC3(C)CC3(Cl)Cl)C2)n1
CP002454475108
-25.1
O=C(CC1CC1)N1CC(Nc2ncncn2)C1
CCN1CC(C(=O)NCC2CCCCN2C(=O)C2Cc3ccccc32)CCC1=O
CP000344396347
-20.64
O=C1CCC(C(=O)NCC2CCCCN2C(=O)C2Cc3ccccc32)CN1
O=C1CCC(C(=O)NCC2CCCCN2C(=O)C2Cc3ccc(F)cc32)CN1
CP001128302628
-20.51
O=C1CCC(C(=O)NCC2CCCCN2C(=O)C2Cc3ccccc32)CN1
Cn1nnnc1N1CC[C@H](NC(=O)c2cnc3[nH]ccc3n2)C1
CP002903471733
-24.19
O=C(N[C@H]1CCN(c2nnn[nH]2)C1)c1cnc2[nH]ccc2n1
O=C(c1cccc(=O)[nH]1)N1CCN(C(=O)c2nc(C3CC3)cs2)CC(O)C1
CP002031099716
-17.1
O=C(c1cccc(=O)[nH]1)N1CCCN(C(=O)c2nc(C3CC3)cs2)CC1
CC(C)CN1CCC(C(=O)N[C@H]2CCN(C(=O)CC3COC(=O)C3)C2)CC1
CP002263645108
-16.38
O=C1CC(CC(=O)N2CC[C@H](NC(=O)C3CCNCC3)C2)CO1
CC(C)(C(=O)N1CC(COc2ccccc2)C1)n1cnnn1
CP001668218439
-23.97
O=C(Cn1cnnn1)N1CC(COc2ccccc2)C1
CN(CCOCCN(C)C(=O)C1CC1(F)F)C(=O)CCC1CC1(C)C
CP003251502067
-19.74
O=C(CCC1CC1)NCCOCCNC(=O)C1CC1
CN(CCOCCN(C)C(=O)C1(C(F)(F)F)CC1)C(=O)CCC1CC1(C)C
CP001615816709
-18.27
O=C(CCC1CC1)NCCOCCNC(=O)C1CC1
CC(CC(=O)N(C)CCOCCN(C)C(=O)C1CC1F)C1CC1
CP003354306217
-18.25
O=C(CCC1CC1)NCCOCCNC(=O)C1CC1
CN(CCOCCN(C)C(=O)C1(CO)CC1)C(=O)CC(C)(O)C1CC1
CP003251327201
-17.15
O=C(CCC1CC1)NCCOCCNC(=O)C1CC1
CN(CCOCCNC(=O)CC(O)C1CC1)C(=O)C1(Cl)CC1
CP003185698799
-14.4
O=C(CCC1CC1)NCCOCCNC(=O)C1CC1
CC(C)=CC1C(C(=O)N(C)CCOCCNC(=O)CCC2(C)CC2)C1(C)C
CP001838161145
-14.13
O=C(CCC1CC1)NCCOCCNC(=O)C1CC1
CC(CC(=O)NCCOCCN(C)C(=O)C1(CF)CC1)C1CC1
CP003497544194
-14.01
O=C(CCC1CC1)NCCOCCNC(=O)C1CC1
CN(C)C(=O)C1(C(=O)N(C)CCOCCNC(=O)CCC2CC2(F)F)CC1
CP001839249220
-12.89
O=C(CCC1CC1)NCCOCCNC(=O)C1CC1
CNC(=O)C1(C(=O)NCCOCCN(C)C(=O)CC(O)C2CC2)CC1
CP003065176408
-12.65
O=C(CCC1CC1)NCCOCCNC(=O)C1CC1
CN(CCOCCNC(=O)CCC1CC1(C)C)C(=O)C1(C(N)=O)CC1
CP003065751605
-12.26
O=C(CCC1CC1)NCCOCCNC(=O)C1CC1
CN(CCOCCNC(=O)CCC1CC1)C(=O)C1(F)CC1
CP001304191308
-11.65
O=C(CCC1CC1)NCCOCCNC(=O)C1CC1
CN(CCOCCNC(=O)C(F)CC1CC1)C(=O)C1CC1(F)F
CP003497689388
-8.41
O=C(CCC1CC1)NCCOCCNC(=O)C1CC1
CN(CCOCCNC(=O)CCC1(C)CC1)C(=O)C1CC1(Cl)Cl
CP003497552332
null
O=C(CCC1CC1)NCCOCCNC(=O)C1CC1
CCC1(C(=O)N(C)CCOCCN(C)C(=O)CC(C)C2CC2)CC1
CP003141230699
null
O=C(CCC1CC1)NCCOCCNC(=O)C1CC1
CN(CCOCCN(C)C(=O)C1(F)C(C)(C)C1(C)C)C(=O)CC(C)(C)C1CC1
CP000557082448
null
O=C(CCC1CC1)NCCOCCNC(=O)C1CC1
CN(CCOCCNC(=O)C1CC1F)C(=O)CC(C)(C)C1CC1
CP003497669488
null
O=C(CCC1CC1)NCCOCCNC(=O)C1CC1
CCn1ccc(C(=O)N[C@H]2[C@@H]3CN(C(=O)CCN4CCOC4=O)C[C@@H]32)n1
CP002975591118
-19.61
O=C(N[C@H]1[C@@H]2CN(C(=O)CCN3CCOC3=O)C[C@@H]21)c1cc[nH]n1
Cc1cnc(N2CCCC(CCNC(=O)c3ccc(Cl)cn3)CC2)nc1C
CP001463584802
-29.39
O=C(NCCC1CCCN(c2ncccn2)CC1)c1ccccn1
Cc1cccnc1C(=O)NCCC1CCCN(c2ncc(F)cn2)CC1
CP002226083512
-28.79
O=C(NCCC1CCCN(c2ncccn2)CC1)c1ccccn1
CN1C(C)(CNC(=O)C(=O)NCc2ccco2)CCS1(=O)=O
CP002185784147
-18.85
O=C(NCc1ccco1)C(=O)NCC1CCS(=O)(=O)N1
COCCN1CC(C(=O)NC[C@H]2CCCN2C(=O)C2CCC3(C2)N=N3)CC1=O
CP000601382573
-14.21
O=C1CC(C(=O)NC[C@H]2CCCN2C(=O)C2CCC3(C2)N=N3)CN1
COC(=O)[C@@H]1[C@@H](C)OCCN1C(=O)C1c2c[nH]nc2CN1C(=O)OC(C)(C)C
CP000389677350
null
O=C(C1NCc2n[nH]cc21)N1CCOCC1
CC1=CCC(C(=O)N2CC3(CCC3)CC2CNC(=O)C=Cc2ccnn2C)CC1
CP000106603655
-25.02
O=C(C=Cc1ccn[nH]1)NCC1CC2(CCC2)CN1C(=O)C1CC=CCC1
CC1CC(C)CC(S(=O)(=O)N2CCn3c(nnc3-c3cn(C)cn3)C2)C1
CP001278923497
-20.46
O=S(=O)(C1CCCCC1)N1CCn2c(nnc2-c2c[nH]cn2)C1
Cc1ncc(C(=O)N2CC[C@@H]3CN(c4ncc5ccsc5n4)C[C@@H]3CC2)o1
CP001440698487
null
O=C(c1cnco1)N1CC[C@@H]2CN(c3ncc4ccsc4n3)C[C@@H]2CC1
Cn1c(C(=O)NCc2cnn(-c3ccccc3)n2)ccc1C1CCCCN1
CP000519147583
-26.51
O=C(NCc1cnn(-c2ccccc2)n1)c1ccc(C2CCCCN2)[nH]1
CCCCc1noc(CN2CCOC(C)(CNC(=O)C3CCC(O)CC3)C2)n1
CP000495277192
-20.06
O=C(NCC1CN(Cc2ncno2)CCO1)C1CCCCC1
CC(C)c1noc(CN2CCOC(C)(CNC(=O)C3CCCCC3)C2)n1
CP001733406948
-19.27
O=C(NCC1CN(Cc2ncno2)CCO1)C1CCCCC1
Cc1cnn(CCC(=O)N2CC(OCCNC(=O)c3cscc3Cl)C2)c1
CP002568358273
-22.02
O=C(NCCOC1CN(C(=O)CCn2cccn2)C1)c1ccsc1
CN(C[C@@H]1CCCCN1C(=O)CCCC1CC1)C(=O)Cc1ccncc1Cl
CP001617794368
-19.7
O=C(Cc1ccncc1)NC[C@@H]1CCCCN1C(=O)CCCC1CC1
O=C(CC(=O)N1CCC(NC(=O)CCCc2cccs2)C(O)C1)NC1CC1
CP001620495931
-18.82
O=C(CCCc1cccs1)NC1CCN(C(=O)CC(=O)NC2CC2)CC1
O=C(NCC1CCCN1c1cc(O)ncn1)c1cnc2c(c1)COCC2
CP002047915886
-27.32
O=C(NCC1CCCN1c1ccncn1)c1cnc2c(c1)COCC2
CC1(CNC(=O)c2cnc3c(c2)COCC3)CCCN1c1cc(C(N)=O)ncn1
CP000281157684
-27.05
O=C(NCC1CCCN1c1ccncn1)c1cnc2c(c1)COCC2
O=C1NC[C@@H](C(=O)NCC2CCN(C(=O)c3cncc4[nH]ccc34)C23CC3)N1
CP001250392732
-17.35
O=C1NC[C@@H](C(=O)NCC2CCN(C(=O)c3cncc4[nH]ccc34)C23CC3)N1
C=CCC1(C(=O)N2CCCC(C(=O)NCCNC(=O)Cn3ncnn3)C2)CC1
CP001239692934
-5.32
O=C(Cn1ncnn1)NCCNC(=O)C1CCCN(C(=O)C2CC2)C1
CC1CC(NC(=O)c2cccc(OCC3CC3)c2)CN1C(=O)Cn1cnc(N)n1
CP000175198803
-24.26
O=C(NC1CCN(C(=O)Cn2cncn2)C1)c1cccc(OCC2CC2)c1
CC(C)C(CNC(=O)c1cc(=O)[nH]c(C2CC2)n1)NC(=O)[C@H]1CCC(=O)N1
CP002090711431
7.33
O=C1CC[C@H](C(=O)NCCNC(=O)c2cc(=O)[nH]c(C3CC3)n2)N1
Cc1cnsc1C(=O)NCC1CN(C(=O)C2(c3cccnc3)CC2)CC1C
CP001998951238
-22.07
O=C(NCC1CCN(C(=O)C2(c3cccnc3)CC2)C1)c1ccns1
CON=Cc1ccc(C(=O)N[C@@H]2CCN(C(=O)c3ccc4ccoc4c3)C2)cc1
CP000354877152
-21.72
O=C(N[C@@H]1CCN(C(=O)c2ccc3ccoc3c2)C1)c1ccccc1
COc1ccc(C(=O)NCC2CCCCN(C(=O)CC3CC3)C2)nn1
CP003106793299
-23.02
O=C(NCC1CCCCN(C(=O)CC2CC2)C1)c1cccnn1
Cc1ccc(C(=O)NCC2CCCCN(C(=O)CC3(CO)CC3)C2)nn1
CP002640584285
-19.04
O=C(NCC1CCCCN(C(=O)CC2CC2)C1)c1cccnn1
CC1CCN(C(=O)CCC2NC(=O)NC2=O)CC1NC(=O)CC1=CCCCC1
CP000895909200
-12.09
O=C(CC1=CCCCC1)NC1CCCN(C(=O)CCC2NC(=O)NC2=O)C1
Cc1nnnn1CC(=O)NCC1CN(C(=O)CCF)CC12CCOCC2
CP002360305831
-5.61
O=C(Cn1cnnn1)NCC1CNCC12CCOCC2
CCCC=CC(=O)N1CC(CNC(=O)Cn2nnnc2C)C2(CCOCC2)C1
CP000644243047
-3.54
O=C(Cn1cnnn1)NCC1CNCC12CCOCC2
CC[C@@H](C(=O)N1CC(CNC(=O)Cn2cnnn2)C2(CCOCC2)C1)N(C)C
CP000644170980
-1.45
O=C(Cn1cnnn1)NCC1CNCC12CCOCC2
O=C1COc2ccc(C(=O)NCC3(CNc4ncc(F)cn4)CCC3)cc2N1
CP000440287862
-28.36
O=C1COc2ccc(C(=O)NCC3(CNc4ncccn4)CCC3)cc2N1
Cc1cccc(C(=O)NCCC(C)N(C)C(=O)C2Cc3ccccc3CO2)n1
CP000735125008
-28.2
O=C(NCCCNC(=O)C1Cc2ccccc2CO1)c1ccccn1
Cc1cccnc1C(=O)N(CCCNC(=O)C1Cc2ccccc2CO1)C(C)C
CP000351117990
-25.42
O=C(NCCCNC(=O)C1Cc2ccccc2CO1)c1ccccn1
CN(CCCNC(=O)C1Cc2ccccc2CO1)C(=O)c1cc(C(N)=O)ccn1
CP000155735680
-24.37
O=C(NCCCNC(=O)C1Cc2ccccc2CO1)c1ccccn1
CC=CC=CC(=O)N1CCOCC(CNC(=O)CC2NC(=O)NC2=O)C1
CP002603817339
-25.28
O=C(CC1NC(=O)NC1=O)NCC1CNCCOC1
CCC(CC)(CO)C(=O)N1CCOCC(CNC(=O)CC2NC(=O)NC2=O)C1
CP000750670789
null
O=C(CC1NC(=O)NC1=O)NCC1CNCCOC1
Cc1ncc(C(=O)NCC2(C)CCCN2C(=O)c2cnc3[nH]ccc3c2)o1
CP001652386982
-21.1
O=C(NCC1CCCN1C(=O)c1cnc2[nH]ccc2c1)c1cnco1
Cc1ncc(C(=O)NCC2C(C)CCN2C(=O)c2cnc3[nH]ccc3c2)o1
CP001758113836
-18.72
O=C(NCC1CCCN1C(=O)c1cnc2[nH]ccc2c1)c1cnco1
O=C(NCC1CCN1C(=O)c1cnc2cccnn12)C1Cc2cccnc2C1
CP001252713747
-26.52
O=C(NCC1CCN1C(=O)c1cnc2cccnn12)C1Cc2cccnc2C1
Nc1ccc(Cl)cc1C(=O)NC1(CNC(=O)C2CC3(CCOCC3)C2)CC1
CP002201341203
-15.29
O=C(NC1(CNC(=O)C2CC3(CCOCC3)C2)CC1)c1ccccc1
CCC1(C(=O)NC2CCC(NC(=O)CC3COCCO3)CC2)CCC1
CP003313727738
-16.77
O=C(CC1COCCO1)NC1CCC(NC(=O)C2CCC2)CC1
CN(C(=O)CC1COCCO1)C1CCC(NC(=O)C2(N(C)C)CCC2)CC1
CP001982392669
-14.1
O=C(CC1COCCO1)NC1CCC(NC(=O)C2CCC2)CC1
CCn1c(=O)[nH]c2cc(C(=O)OCCC3CCOC3)ccc2c1=O
CP001907210446
-38.14
O=C(OCCC1CCOC1)c1ccc2c(=O)[nH]c(=O)[nH]c2c1
Cc1cccc2c1OC(C(=O)N(C)CCNC(=O)CC(C1CCC1)C1CCC1)C2
CP000349558952
-11.23
O=C(CC(C1CCC1)C1CCC1)NCCNC(=O)C1Cc2ccccc2O1
Cc1nnc(NC2CN(C(=O)c3cncc(Cl)n3)Cc3ccccc32)o1
CP001727225010
-20.05
O=C(c1cnccn1)N1Cc2ccccc2C(Nc2nnco2)C1
O=C(CCCC(F)(F)F)NC12CCCC1N(c1ccc3nccnc3n1)CC2
CP000418520877
-22.01
c1cnc2nc(N3CCC4CCCC43)ccc2n1
CCCC(C)CC(=O)NC12CCCC1N(c1ccc3nccnc3n1)CC2
CP001354757302
-21.7
c1cnc2nc(N3CCC4CCCC43)ccc2n1
CC(C)CC(=O)NC12CCCC1N(c1ccc3nccnc3n1)CC2
CP002404810073
-21.69
c1cnc2nc(N3CCC4CCCC43)ccc2n1
CC(C)OCC(=O)NC12CCCC1N(c1ccc3nccnc3n1)CC2
CP001923622306
-21.01
c1cnc2nc(N3CCC4CCCC43)ccc2n1
CC(=O)NC12CCCC1N(c1ccc3nccnc3n1)CC2
CP003472112074
-18.18
c1cnc2nc(N3CCC4CCCC43)ccc2n1
COCC(=O)N(C)CC(=O)NC12CCCC1N(c1ccc3nccnc3n1)CC2
CP000236403943
-13.46
c1cnc2nc(N3CCC4CCCC43)ccc2n1
CCc1nc(CNC(=O)NCCCn2c(C)cc3ccccc32)cs1
CP001563026373
-32.56
O=C(NCCCn1ccc2ccccc21)NCc1cscn1
CC(COCC(=O)NCC1(CCNC(=O)C23CC(C2)C3)CC1)c1ccccc1
CP000638110930
-24.84
O=C(COCCc1ccccc1)NCC1(CCNC(=O)C23CC(C2)C3)CC1
CCc1cc(C(=O)N[C@H]2CCN(C(=O)c3cnc4c(n3)CCCC4)C2)cc(=O)[nH]1
CP000371921686
-23.41
O=C(N[C@H]1CCN(C(=O)c2cnc3c(n2)CCCC3)C1)c1cc[nH]c(=O)c1
Cc1nn(C2CCC2)cc1C(=O)NC[C@H]1CCCN1C(=O)c1cc(C#N)oc1C
CP000148544254
-23.95
O=C(NC[C@H]1CCCN1C(=O)c1ccoc1)c1cnn(C2CCC2)c1
Cc1oc(C)c(C(=O)N2CCC[C@@H]2CN(C)C(=O)c2cnn(C3CCC3)c2)c1C
CP000137851139
-22.05
O=C(NC[C@H]1CCCN1C(=O)c1ccoc1)c1cnn(C2CCC2)c1
CC(CNC(=O)c1coc(=O)[nH]1)N(C)C(=O)c1ccccc1-n1cnnn1
CP001950228265
-21.37
O=C(NCCNC(=O)c1ccccc1-n1cnnn1)c1coc(=O)[nH]1
O=C(Cn1cnnc1)NCCC1CCCCN1c1nc(=O)c2cn[nH]c2[nH]1
CP001459380094
-14.2
O=C(Cn1cnnc1)NCCC1CCCCN1c1nc(=O)c2cn[nH]c2[nH]1
O=C(CCN1C(=O)CCC1=O)N[C@H]1CCN(C(=O)c2nccc3ncccc23)C1
CP000371881539
-28.83
O=C(CCN1C(=O)CCC1=O)N[C@H]1CCN(C(=O)c2nccc3ncccc23)C1
CC1(C)C(C(=O)NCCC2CCCN(C(=O)C3COC(=O)O3)CC2)C1(C)C
CP001774554532
-10.63
O=C1OCC(C(=O)N2CCCC(CCNC(=O)C3CC3)CC2)O1