clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -72.94 187 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
Cc1cccc(C(=O)N(C)CC(O)CN(C)C(=O)c2ccc3nncn3c2)c1 | CP000574007594 | -25.71 | O=C(NCCCNC(=O)c1ccc2nncn2c1)c1ccccc1 |
Cc1cccc(C(=O)N(C)CCCNC(=O)c2ccc3nncn3c2)c1O | CP001962800481 | -25.68 | O=C(NCCCNC(=O)c1ccc2nncn2c1)c1ccccc1 |
COC(=O)c1cccc(C(=O)NCC(O)CNC(=O)c2ccc3nncn3c2)c1 | CP000320736702 | -25.39 | O=C(NCCCNC(=O)c1ccc2nncn2c1)c1ccccc1 |
CC(CCNC(=O)c1cccc(C(N)=O)c1)NC(=O)c1ccc2nncn2c1 | CP001058662050 | -25.3 | O=C(NCCCNC(=O)c1ccc2nncn2c1)c1ccccc1 |
CSc1cccc(F)c1C(=O)NCCCNC(=O)c1ccc2nncn2c1 | CP002330545303 | -25 | O=C(NCCCNC(=O)c1ccc2nncn2c1)c1ccccc1 |
Cc1nnc2ccc(C(=O)NCC[C@H](C)NC(=O)c3ccc(CO)cc3)cn12 | CP000805834261 | -24.78 | O=C(NCCCNC(=O)c1ccc2nncn2c1)c1ccccc1 |
CCOc1ccccc1C(=O)NC(C)CCNC(=O)c1ccc2nncn2c1 | CP001057567234 | -24.05 | O=C(NCCCNC(=O)c1ccc2nncn2c1)c1ccccc1 |
Cc1ccc(O)cc1C(=O)N(CCCNC(=O)c1ccc2nncn2c1)C(C)C | CP000350811297 | -23.94 | O=C(NCCCNC(=O)c1ccc2nncn2c1)c1ccccc1 |
Cc1nnc2ccc(C(=O)NCC(C)CN(C)C(=O)c3ccc(N)cc3O)cn12 | CP000186062864 | -23.19 | O=C(NCCCNC(=O)c1ccc2nncn2c1)c1ccccc1 |
Cc1cc(O)ccc1C(=O)N(C)CCCN(C)C(=O)c1ccc2nnc(C)n2c1 | CP000219899146 | -23.12 | O=C(NCCCNC(=O)c1ccc2nncn2c1)c1ccccc1 |
COc1ccc(C(=O)NCCC(C)NC(=O)c2ccc3nncn3c2)c(F)c1 | CP001058117950 | -23.09 | O=C(NCCCNC(=O)c1ccc2nncn2c1)c1ccccc1 |
Cc1cc(C(=O)N[C@H](CCNC(=O)c2ccc3nncn3c2)C(C)C)ccc1F | CP000101417302 | -22.66 | O=C(NCCCNC(=O)c1ccc2nncn2c1)c1ccccc1 |
Cc1nnc2ccc(C(=O)NCC(C)CN(C)C(=O)c3ccccc3F)cn12 | CP000918402916 | -22.61 | O=C(NCCCNC(=O)c1ccc2nncn2c1)c1ccccc1 |
COc1cc(C(=O)N(C)CCCN(C)C(=O)c2ccc3nncn3c2)ccc1O | CP000219899717 | -21.98 | O=C(NCCCNC(=O)c1ccc2nncn2c1)c1ccccc1 |
CN(CCCN(C)C(=O)c1ccc2nncn2c1)C(=O)c1ccc(F)c(N)c1 | CP000952196423 | -21.46 | O=C(NCCCNC(=O)c1ccc2nncn2c1)c1ccccc1 |
Cc1ccc(C(=O)NCC(O)CNC(=O)c2ccc3nncn3c2)c(N)c1C | CP001199417484 | null | O=C(NCCCNC(=O)c1ccc2nncn2c1)c1ccccc1 |
CC(C)CN1CCCC1C(=O)N1CC(N(C)C(=O)c2nccc(N)c2Cl)C1 | CP002167090126 | -33.33 | O=C(NC1CN(C(=O)C2CCCN2)C1)c1ccccn1 |
CN1CC(C)(C)CC1C(=O)N1CC(N(C)C(=O)c2cccc(F)n2)C1 | CP003232433221 | -31.73 | O=C(NC1CN(C(=O)C2CCCN2)C1)c1ccccn1 |
Cc1ccc(C(=O)NC2CN(C(=O)C3CC(C)(C)CN3C)C2)nc1C | CP003048893798 | -30.7 | O=C(NC1CN(C(=O)C2CCCN2)C1)c1ccccn1 |
CC(C)c1cccc(C(=O)NC2(CO)CN(C(=O)C3CC(C)(C)CN3C)C2)n1 | CP000846254434 | -29.08 | O=C(NC1CN(C(=O)C2CCCN2)C1)c1ccccn1 |
COC1CN(C)C(C)(C(=O)N2CC(NC(=O)c3cccc(F)n3)C2)C1 | CP003047664172 | -28.81 | O=C(NC1CN(C(=O)C2CCCN2)C1)c1ccccn1 |
CCSc1cccnc1C(=O)NC1CN(C(=O)C2(C)CC(OC)CN2C)C1 | CP002442207002 | -26.96 | O=C(NC1CN(C(=O)C2CCCN2)C1)c1ccccn1 |
CCCC(=O)N1CCCC1C(=O)N1CC(N(C)C(=O)c2ccc(NC)cn2)C1 | CP000836516799 | -26.29 | O=C(NC1CN(C(=O)C2CCCN2)C1)c1ccccn1 |
CC(C)CN1CCCC1C(=O)N1CC(N(C)C(=O)c2cc(N)ccn2)C1 | CP002769855526 | -26.02 | O=C(NC1CN(C(=O)C2CCCN2)C1)c1ccccn1 |
CCCC(=O)N1CCCC1C(=O)N1CC(NC(=O)c2ccc(NC)cn2)C1 | CP002439914914 | -25.73 | O=C(NC1CN(C(=O)C2CCCN2)C1)c1ccccn1 |
CCc1cccc(C(=O)NC2(C)CN(C(=O)C3CC(C)(C)CN3C)C2)n1 | CP002778209373 | -24.32 | O=C(NC1CN(C(=O)C2CCCN2)C1)c1ccccn1 |
Cc1nnsc1C(=O)N1CCCC(C(C)NC(=O)CN2CCC2)C1 | CP003453059416 | -54.88 | O=C(CN1CCC1)NCC1CCCN(C(=O)c2cnns2)C1 |
O=C(NCC1CCCCN(C(=O)C2(CF)CCC2)C1)c1ccc2cn[nH]c2c1 | CP000816452782 | -25.49 | O=C(NCC1CCCCN(C(=O)C2CCC2)C1)c1ccc2cn[nH]c2c1 |
CC1(C)CC(C(=O)N2CCCCC(CNC(=O)c3ccc4cn[nH]c4c3)C2)C1 | CP000816452689 | -25.26 | O=C(NCC1CCCCN(C(=O)C2CCC2)C1)c1ccc2cn[nH]c2c1 |
O=C(NCC1(F)CCN(C(=O)CCc2nnc[nH]2)CC1)C1CCCC12CC2 | CP001856909962 | -27.1 | O=C(NCC1CCN(C(=O)CCc2nnc[nH]2)CC1)C1CCCC12CC2 |
Cc1nnc2n1CC(C(=O)NCCC(C)NC(=O)CC1CCC(C)(C)CO1)C2 | CP001060060192 | -18.58 | O=C(CC1CCCCO1)NCCCNC(=O)C1Cc2nncn2C1 |
COc1cccc(NCCC(=O)NCC2CCN2C(=O)CC2(CO)CC2)c1 | CP002431226821 | -22.71 | O=C(CCNc1ccccc1)NCC1CCN1C(=O)CC1CC1 |
COC(C(=O)N1CCC1CNC(=O)CCNc1ccccc1C)C1CC1 | CP002991410000 | -20.8 | O=C(CCNc1ccccc1)NCC1CCN1C(=O)CC1CC1 |
CCc1nc(CNC(=O)C2(N)CC3(CC(F)(F)C3)C2)cs1 | CP002296893781 | -36.54 | O=C(NCc1cscn1)C1CC2(CCC2)C1 |
COC1CC2(C1)CC(C(=O)NCc1csc(C(C)C)n1)C2 | CP002283153306 | -27.06 | O=C(NCc1cscn1)C1CC2(CCC2)C1 |
CNc1nc(CNC(=O)C2(C(=O)O)CC3(CCC3)C2)cs1 | CP002276861430 | -10.05 | O=C(NCc1cscn1)C1CC2(CCC2)C1 |
CC1(C)COC1C(=O)N1CC2CC(C1)C2Nc1ccn2ccnc2n1 | CP002457246206 | -26.13 | O=C(C1CCO1)N1CC2CC(C1)C2Nc1ccn2ccnc2n1 |
Cn1cnc(C(=O)NC2(CNC(=O)CNC(=O)c3ccc(N)cc3)CCCC2)n1 | CP000161738271 | -26.69 | O=C(CNC(=O)c1ccccc1)NCC1(NC(=O)c2nc[nH]n2)CCCC1 |
CC(NC(=O)Cc1cn(C)nn1)C1CN(C(=O)C=CC2CC2)C1 | CP003495775386 | -21.59 | O=C(Cc1c[nH]nn1)NCC1CN(C(=O)C=CC2CC2)C1 |
CC(=O)c1ccc(N2CCC(=CCNC(=O)c3cccc(F)n3)CC2)nc1 | CP001405523247 | -33.56 | O=C(NCC=C1CCN(c2ccccn2)CC1)c1ccccn1 |
CN(C)c1ccnc(C(=O)NCC=C2CCN(c3ccc(C#N)cn3)CC2)c1 | CP000490815081 | -31.54 | O=C(NCC=C1CCN(c2ccccn2)CC1)c1ccccn1 |
Cc1cc(C#N)cnc1N1CCC(=CCNC(=O)c2cc(O)ccn2)CC1 | CP001405552439 | -31.08 | O=C(NCC=C1CCN(c2ccccn2)CC1)c1ccccn1 |
Cc1cccc(C(=O)NCC=C2CCN(c3ccc(C#N)cn3)CC2)n1 | CP001729842011 | -30.7 | O=C(NCC=C1CCN(c2ccccn2)CC1)c1ccccn1 |
Cc1ccc(C#N)c(N2CCC(=CCNC(=O)c3cccc(F)n3)CC2)n1 | CP001405523241 | -30.54 | O=C(NCC=C1CCN(c2ccccn2)CC1)c1ccccn1 |
N#Cc1cnc(N2CCC(=CCNC(=O)c3cc(C(N)=O)ccn3)CC2)c(F)c1 | CP000129151177 | -29.67 | O=C(NCC=C1CCN(c2ccccn2)CC1)c1ccccn1 |
Cc1cc(C#N)cnc1N1CCC(=CCNC(=O)c2ccc(C(N)=O)cn2)CC1 | CP000129123906 | -28.19 | O=C(NCC=C1CCN(c2ccccn2)CC1)c1ccccn1 |
COc1ccnc(C(=O)NCC=C2CCN(c3ncccc3C(C)=O)CC2)c1F | CP000129217781 | -24.17 | O=C(NCC=C1CCN(c2ccccn2)CC1)c1ccccn1 |
O=C(NCc1ncccn1)Nc1cccc(OC2CCCC2)c1 | CP001553420695 | -28.02 | O=C(NCc1ncccn1)Nc1cccc(OC2CCCC2)c1 |
CC(C)C1(C(=O)NCC2C3CN(c4ncc(Br)cn4)CC23)COC1 | CP002920454643 | -16.76 | O=C(NCC1C2CN(c3ncccn3)CC12)C1COC1 |
O=C(NC1C=CCN(C(=O)C2=CCSC2)C1)c1ccnnc1Cl | CP003513186562 | -24.87 | O=C(NC1C=CCN(C(=O)C2=CCSC2)C1)c1ccnnc1 |
COC(=O)c1cccnc1NC[C@H]1CCCN1C(=O)C1=COCCO1 | CP002393143527 | -23.44 | O=C(C1=COCCO1)N1CCC[C@@H]1CNc1ccccn1 |
N#Cc1cc(C(=O)N[C@@H]2CCCN(C(=O)c3cccc4ccncc34)C2)co1 | CP000961292280 | -27.59 | O=C(N[C@@H]1CCCN(C(=O)c2cccc3ccncc23)C1)c1ccoc1 |
Cc1ncn(C)c1C(=O)NC1CC2CCC(C1)N2Cc1nc(C(C)C)no1 | CP001376493073 | null | O=C(NC1CC2CCC(C1)N2Cc1ncno1)c1cnc[nH]1 |
Cc1noc(CCC(=O)N(C)CC2COCCN2C(=O)c2cc(O)n(C)n2)n1 | CP000585715108 | -27.12 | O=C(CCc1ncno1)NCC1COCCN1C(=O)c1cc[nH]n1 |
Cc1nc(N2CC3(CCN(C(=O)c4c[nH]c(C)n4)C3)C2)c2cn[nH]c2n1 | CP002216815840 | -27.15 | O=C(c1c[nH]cn1)N1CCC2(C1)CN(c1ncnc3[nH]ncc13)C2 |
CCc1[nH]c(C)nc1C(=O)N1CCC(NC(=O)C2COC(=O)O2)CC1 | CP003266279017 | -28.14 | O=C1OCC(C(=O)NC2CCN(C(=O)c3c[nH]cn3)CC2)O1 |
CC1CN(C(=O)c2cn(C(C)C)cn2)CCC1NC(=O)C1COC(=O)O1 | CP002822849159 | -26.58 | O=C1OCC(C(=O)NC2CCN(C(=O)c3c[nH]cn3)CC2)O1 |
Cc1nc(C(=O)N2CCC(N(C)C(=O)C3COC(=O)O3)CC2)c(C)[nH]1 | CP003014226718 | -21.75 | O=C1OCC(C(=O)NC2CCN(C(=O)c3c[nH]cn3)CC2)O1 |
Cc1cc2ccc(C(=O)N[C@H]3CCCN(C(=O)C(C)C4CCCC4)C3)cn2c1 | CP001138252154 | -28.88 | O=C(N[C@H]1CCCN(C(=O)CC2CCCC2)C1)c1ccc2cccn2c1 |
Cc1cnc(NC2CCN(C(=O)CCn3c(C)csc3=O)CC2)nc1C | CP001520793862 | -27.89 | O=C(CCn1ccsc1=O)N1CCC(Nc2ncccn2)CC1 |
CN(C)CCCn1cc(C2(F)CN(C(=O)c3nccnc3N)C2)nn1 | CP003054569455 | -42.73 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
CCOc1cnc(C(=O)N2CC(C)(c3cn(CCN(CC)CC)nn3)C2)cn1 | CP001115073671 | -39.64 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
CCOc1cnc(C(=O)N2CC(c3cn([C@@H](C)CO)nn3)C2)cn1 | CP001906150888 | -29.98 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
CN(C)c1cnc(C(=O)N2CC(c3cn(CCCCCO)nn3)C2)cn1 | CP001274703665 | -27.08 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
CC(C)CSCCCn1cc(C2CN(C(=O)c3cnccn3)C2)nn1 | CP000393311874 | -25.46 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
O=C(c1cncc(F)n1)N1CC(O)(c2cn(CCF)nn2)C1 | CP003198659694 | -25.03 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
CCN(CC)C(=O)Cn1cc(C2CN(C(=O)c3nc(C)c(C)nc3C)C2)nn1 | CP001116564994 | -25.02 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
COc1cncc(C(=O)N2CC(F)(c3cn(CCNC(=O)C(C)C)nn3)C2)n1 | CP001115441909 | -24.25 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
CCOC(=O)C[C@H](O)Cn1cc(C2CN(C(=O)c3cncc(Cl)n3)C2)nn1 | CP001169488278 | -24.21 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
CCN(CC)C(=O)Cn1cc(C2(C)CN(C(=O)c3nccnc3N)C2)nn1 | CP001173925905 | -22.96 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
COCCCn1cc(C2(F)CN(C(=O)c3cncc(F)n3)C2)nn1 | CP001905138653 | -22.79 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
Cc1nccnc1C(=O)N1CC(F)(c2cn(CCN(C)S(C)(=O)=O)nn2)C1 | CP001178160830 | -22.05 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
CC(O)Cn1cc(C2(C)CN(C(=O)c3nccnc3N)C2)nn1 | CP001418355574 | -20.89 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
COC(=O)c1nccnc1C(=O)N1CC(C)(c2cn(CCCN(C)C)nn2)C1 | CP001110879768 | -20.15 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
CSc1nccnc1C(=O)N1CC(C)(c2cn(CCO)nn2)C1 | CP001418027075 | -19.66 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
COC(=O)c1nccnc1C(=O)N1CC(C)(c2cn(CC(C)(C)O)nn2)C1 | CP001178013008 | -19.21 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
COCCn1cc(C2(O)CN(C(=O)c3nccnc3O)C2)nn1 | CP001418645915 | -17.1 | O=C(c1cnccn1)N1CC(c2c[nH]nn2)C1 |
COc1ccc(C(=O)NC2CN(C(=O)c3ccccc3)CC23CCOCC3)nn1 | CP000095682713 | -22.63 | O=C(NC1CN(C(=O)c2ccccc2)CC12CCOCC2)c1cccnn1 |
Cc1nc(C2CN(Cc3ccc(C(C)(C)C)cc3)C2)no1 | CP002547019630 | -41.94 | c1ccc(CN2CC(c3ncon3)C2)cc1 |
Cc1nc(C2CN(Cc3ccccc3C(=O)N(C)C)C2)no1 | CP002178507428 | -31.59 | c1ccc(CN2CC(c3ncon3)C2)cc1 |
Cc1nc(C2CN(Cc3ccc(Cl)cc3F)C2)no1 | CP002859965845 | -30.82 | c1ccc(CN2CC(c3ncon3)C2)cc1 |
Cc1nc(C2CN(Cc3cc(Cl)ccc3F)C2)no1 | CP002859965818 | -29.93 | c1ccc(CN2CC(c3ncon3)C2)cc1 |
CC1CC(C(=O)NCC2CCN(C(=O)C3(C)CCCCO3)CC2C)CCO1 | CP001603469160 | -19.35 | O=C(NCC1CCN(C(=O)C2CCCCO2)CC1)C1CCOCC1 |
Cc1ccc(S(=O)(=O)NNC(=O)C2CCC(=O)N2)cc1F | CP002278460357 | -8.36 | O=C1CCC(C(=O)NNS(=O)(=O)c2ccccc2)N1 |
O=C1CCC(C(=O)NNS(=O)(=O)c2c(F)cccc2F)N1 | CP002278460387 | -4.82 | O=C1CCC(C(=O)NNS(=O)(=O)c2ccccc2)N1 |
Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NNC(=O)C1CCC(=O)N1 | CP001338074022 | -3.81 | O=C1CCC(C(=O)NNS(=O)(=O)c2ccccc2)N1 |
COc1ccc(S(=O)(=O)NNC(=O)C2CCC(=O)N2)c(C)c1C | CP001525372128 | -2.04 | O=C1CCC(C(=O)NNS(=O)(=O)c2ccccc2)N1 |
CC(=O)c1ccc(Cl)c(S(=O)(=O)NNC(=O)C2CCC(=O)N2)c1 | CP001525372160 | -0.92 | O=C1CCC(C(=O)NNS(=O)(=O)c2ccccc2)N1 |
Cc1nsc(NCc2ccc(CNC(=O)CC3(O)CCCC3)cc2)n1 | CP002392979107 | -38.49 | O=C(CC1CCCC1)NCc1ccc(CNc2ncns2)cc1 |
Cc1nsc(NCc2ccc(CNC(=O)C(F)C3(O)CCCC3)cc2)n1 | CP002054260277 | -35.37 | O=C(CC1CCCC1)NCc1ccc(CNc2ncns2)cc1 |
CCOc1ccc(C(=O)N2CC(NC(=O)C3C4CC5CC(C4)CC3C5)C2)cc1 | CP001260868200 | -28.12 | O=C(NC1CN(C(=O)c2ccccc2)C1)C1C2CC3CC(C2)CC1C3 |
Nc1ccc(C(=O)N2CC(CO)(NC(=O)C3C4CC5CC(C4)CC3C5)C2)cc1O | CP000066470031 | -24.76 | O=C(NC1CN(C(=O)c2ccccc2)C1)C1C2CC3CC(C2)CC1C3 |
Cc1cccc(C)c1C(=O)N1CC(N(C)C(=O)C2C3CC4CC(C3)CC2C4)C1 | CP000837659243 | -22.1 | O=C(NC1CN(C(=O)c2ccccc2)C1)C1C2CC3CC(C2)CC1C3 |
CC(C)C1CC(C(=O)NC2CCC3CN(C(=O)c4cnc(N)o4)CCC3C2)C1 | CP000743980048 | -26.37 | O=C(NC1CCC2CN(C(=O)c3cnco3)CCC2C1)C1CCC1 |
Cc1ncc(C(=O)N2CCC3CC(NC(=O)C4(CF)CCC4)CCC3C2)o1 | CP001857752625 | -22.64 | O=C(NC1CCC2CN(C(=O)c3cnco3)CCC2C1)C1CCC1 |
Cc1ncc(C(=O)N2CCC3CC(NC(=O)C4CC(C)(C)C4)CCC3C2)o1 | CP001857657212 | -21.87 | O=C(NC1CCC2CN(C(=O)c3cnco3)CCC2C1)C1CCC1 |
O=C(c1cccn2ccnc12)N1CCC(N2CCN(c3nncs3)CC2)CC1 | CP000427005090 | -51.02 | O=C(c1cccn2ccnc12)N1CCC(N2CCN(c3nncs3)CC2)CC1 |
CC1(NC(=O)c2ccsc2)CCN(C(=O)c2ccnc(-n3cccn3)c2)C1 | CP001794167796 | -24.48 | O=C(NC1CCN(C(=O)c2ccnc(-n3cccn3)c2)C1)c1ccsc1 |
CC(CCCNC(=O)C1CCCn2ccnc21)NC(=O)CC1C(C)(C)C1(C)C | CP001085732195 | -27.14 | O=C(CC1CC1)NCCCCNC(=O)C1CCCn2ccnc21 |
CSCC1(CC(=O)NC(C)CCCNC(=O)C2CCCn3ccnc32)CC1 | CP001836671849 | -26.49 | O=C(CC1CC1)NCCCCNC(=O)C1CCCn2ccnc21 |
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