clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -87.36 10k | scaffold stringlengths 0 100 |
|---|---|---|---|
Cc1ccc(C)n1CC(=O)N1CC2CC1(CNC(=O)CCc1ccc(F)nc1)C2 | CP000213816590 | -40.08 | O=C(CCc1cccnc1)NCC12CC(CN1C(=O)Cn1cccc1)C2 |
CC(C(=O)N1CC2CC1(CNC(=O)CCc1cncc(F)c1)C2)n1cccc1 | CP000938778331 | -34.78 | O=C(CCc1cccnc1)NCC12CC(CN1C(=O)Cn1cccc1)C2 |
CC1(C)CC(C(=O)N2CC(C)(NC(=O)c3cnc4cnccc4c3)C2)C1 | CP002777852479 | -30.99 | O=C(NC1CN(C(=O)C2CCC2)C1)c1cnc2cnccc2c1 |
CC(CC(C)NC(=O)c1c[nH]c2ccccc12)NC(=O)c1cc2cnccc2[nH]1 | CP000082306026 | -26.68 | O=C(NCCCNC(=O)c1c[nH]c2ccccc12)c1cc2cnccc2[nH]1 |
CC(C(=O)N1C2CCC1CC(N(C)C(=O)COC1CCCCC1)C2)=C1CCC1 | CP000760958016 | -31.89 | O=C(COC1CCCCC1)NC1CC2CCC(C1)N2C(=O)C=C1CCC1 |
CC1C(NC(=O)COC2CCCCC2)CC2CCC1N2C(=O)C=C1CCC1 | CP002137699958 | -27.93 | O=C(COC1CCCCC1)NC1CC2CCC(C1)N2C(=O)C=C1CCC1 |
CC1(C)CC(NC(=O)C2(C)COC2)CCN(C(=O)CN2CCc3ccccc32)C1 | CP000008892205 | 10,000 | O=C(NC1CCCN(C(=O)CN2CCc3ccccc32)CC1)C1COC1 |
CC(C(=O)N1CCOCC(NC(=O)c2conc2C(C)(C)C)C1)c1ccco1 | CP001000496939 | -24.24 | O=C(NC1COCCN(C(=O)Cc2ccco2)C1)c1cnoc1 |
CN(CC(O)CN(C)C(=O)[C@H]1C[C@@]2(CC2(F)F)C1)C(=O)C1C2CC3C(C2=O)C31 | CP000575103621 | -32 | O=C(NCCCNC(=O)C1C2CC3C(C2=O)C31)C1CC2(CC2)C1 |
CN(CCOCCNC(=O)c1ncccn1)C(=O)CC1CCCC1(F)F | CP002524364012 | -30.11 | O=C(CC1CCCC1)NCCOCCNC(=O)c1ncccn1 |
COC(C(=O)N(C)CCOCCN(C)C(=O)c1ncccn1)C1CCCC1 | CP001615375604 | -27.02 | O=C(CC1CCCC1)NCCOCCNC(=O)c1ncccn1 |
CN(C)CCOCCC(=O)NCCN(C(=O)c1cccc2nonc12)C1CC1 | CP001088967167 | -42.19 | O=C(NC1CC1)c1cccc2nonc12 |
CC(C)C(=O)NCCCN(C(=O)c1cccc2nonc12)C1CC1 | CP003445728605 | -29.59 | O=C(NC1CC1)c1cccc2nonc12 |
C[C@@H](C(=O)NCC1(NC(=O)c2cccc3nonc23)CC1)N(C)C | CP003399121578 | -25.48 | O=C(NC1CC1)c1cccc2nonc12 |
CC(C)C(F)C(=O)NCC1(NC(=O)c2cccc3nonc23)CC1 | CP003398543165 | -24.35 | O=C(NC1CC1)c1cccc2nonc12 |
CC(=O)NC(C(=O)NCC1(NC(=O)c2cccc3nonc23)CC1)C(C)C | CP002203362712 | -24.26 | O=C(NC1CC1)c1cccc2nonc12 |
CCC(C)(OC)C(=O)NCCN(C(=O)c1cccc2nonc12)C1CC1 | CP002889033819 | -23.1 | O=C(NC1CC1)c1cccc2nonc12 |
CO[C@H](C)C(=O)N1CCCC[C@@H]1CNc1nnc(C2CCCC2)s1 | CP002918652345 | -36.22 | C1CC[C@H](CNc2nnc(C3CCCC3)s2)NC1 |
CC(=O)CCCC(=O)N1CCCC[C@@H]1CNc1nnc(C2CCCC2)s1 | CP001916234712 | -28.62 | C1CC[C@H](CNc2nnc(C3CCCC3)s2)NC1 |
C=C1CC1C(=O)NCC(NC(=O)c1c(C)coc1CC)c1ccccc1 | CP002943087563 | -41.15 | C=C1CC1C(=O)NCC(NC(=O)c1ccoc1)c1ccccc1 |
CCS(=O)(CC)=NC(=O)c1ccncc1Nc1cccc(F)c1 | CP001532578113 | -49.26 | c1ccc(Nc2cccnc2)cc1 |
CC[C@@H](C(=O)O)N(C)C(=O)c1ccc(Nc2cccnc2)cc1 | CP001523644809 | -48.9 | c1ccc(Nc2cccnc2)cc1 |
N#CC(CO)NC(=O)c1ccc(Nc2cccnc2)cc1 | CP002281553892 | -44.05 | c1ccc(Nc2cccnc2)cc1 |
CC(C)N(C)C(=O)c1ccc(Nc2cccnc2)cc1 | CP002486882054 | -41.07 | c1ccc(Nc2cccnc2)cc1 |
CCC(CC#N)NC(=O)c1ccc(Nc2cccnc2)cc1 | CP002169986451 | -40.28 | c1ccc(Nc2cccnc2)cc1 |
CC(O)C(C)(C)CNC(=O)c1ccc(Nc2cccnc2)cc1 | CP001534009043 | -36.64 | c1ccc(Nc2cccnc2)cc1 |
O=C(NCCCCF)Nc1ccc(Nc2ccccc2)cn1 | CP002175001230 | -35.97 | c1ccc(Nc2cccnc2)cc1 |
COC(=O)N(C)NC(=O)c1ccncc1Nc1cccc(F)c1 | CP001527742023 | -35.43 | c1ccc(Nc2cccnc2)cc1 |
CC(C(=O)Nc1ccc(Nc2ccccc2)cn1)N(C)CC(F)(F)F | CP001223149148 | -34.31 | c1ccc(Nc2cccnc2)cc1 |
COC(=O)[C@H](C)NC(=O)c1ccncc1Nc1cccc(F)c1 | CP001541559838 | -33.06 | c1ccc(Nc2cccnc2)cc1 |
CCC(O)(CC)CNC(=O)c1ccncc1Nc1cccc(F)c1 | CP001320276918 | -32.61 | c1ccc(Nc2cccnc2)cc1 |
COC(=O)NCCCNC(=O)Nc1ccc(Nc2ccccc2)cn1 | CP001160762708 | -32.42 | c1ccc(Nc2cccnc2)cc1 |
NCCOCCCNC(=O)c1ccncc1Nc1cccc(F)c1 | CP001326529718 | -32.23 | c1ccc(Nc2cccnc2)cc1 |
CC(C)OCCCCNC(=O)c1ccc(Nc2cccnc2)cc1 | CP001323132791 | -31.81 | c1ccc(Nc2cccnc2)cc1 |
CCCCOC(=O)CONC(=O)c1ccc(Nc2cccnc2)cc1 | CP001223055319 | -31.55 | c1ccc(Nc2cccnc2)cc1 |
CCOCCN(C)C(=O)c1ccc(Nc2cccnc2)cc1 | CP002169443805 | -31.39 | c1ccc(Nc2cccnc2)cc1 |
CC(C)(C)NCCNC(=O)c1ccncc1Nc1cccc(F)c1 | CP000005132149 | -31.26 | c1ccc(Nc2cccnc2)cc1 |
NCC(CN)NC(=O)c1ccncc1Nc1cccc(F)c1 | CP002172701111 | -30.73 | c1ccc(Nc2cccnc2)cc1 |
O=C(Nc1ccc(Nc2ccccc2)cn1)N(CCO)CCOCCO | CP000882404868 | -30.26 | c1ccc(Nc2cccnc2)cc1 |
CC(=O)NCCOCCOC(=O)c1ccc(Nc2cccnc2)cc1 | CP000396182079 | -30.2 | c1ccc(Nc2cccnc2)cc1 |
CCC(C)C(NC)C(=O)Nc1ccc(Nc2ccccc2)cn1 | CP001550341556 | -29.98 | c1ccc(Nc2cccnc2)cc1 |
CC(=O)NC(COC(C)C)C(=O)Nc1ccc(Nc2ccccc2)cn1 | CP001046675518 | -29.32 | c1ccc(Nc2cccnc2)cc1 |
CC(O)CC(C)NC(=O)c1ccncc1Nc1cccc(F)c1 | CP001546202302 | -28.34 | c1ccc(Nc2cccnc2)cc1 |
O=C(Cc1ccon1)NCCOC1CCN(C(=O)c2cc3ccsc3[nH]2)C1 | CP001714417502 | -37.01 | O=C(Cc1ccon1)NCCOC1CCN(C(=O)c2cc3ccsc3[nH]2)C1 |
CC(C(=O)N(C)CCN(C)C(=O)C1CN(C)CCN(C)C1)N1CCSCC1 | CP002094350016 | -19.05 | O=C(CN1CCSCC1)NCCNC(=O)C1CNCCNC1 |
Cc1c(C(=O)NC2(C)CN(C(=O)c3cc(C4CC4)no3)C2)cnn1C1CCC1 | CP000924720157 | -37.19 | O=C(NC1CN(C(=O)c2cc(C3CC3)no2)C1)c1cnn(C2CCC2)c1 |
O=C(C#CC1CCCOC1)N[C@@H]1CCN(C(=O)c2ccc(Br)o2)C1 | CP003148064137 | -39.22 | O=C(C#CC1CCCOC1)N[C@@H]1CCN(C(=O)c2ccco2)C1 |
CC(C)(C)OC(=O)N1CCC(NCc2ccco2)C2(CCC2)C1 | CP001524710028 | 10,000 | c1coc(CNC2CCNCC23CCC3)c1 |
O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccc(F)c(O)c1 | CP002329754261 | -49.97 | O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccccc1 |
CCCN(CCNC(=O)c1ccc(C)cc1)C(=O)c1cnn(C2CCOCC2)c1 | CP000347012054 | -44.64 | O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccccc1 |
Cc1ccc(F)cc1C(=O)NCC(C)NC(=O)c1cnn(C2CCOCC2)c1 | CP001237422139 | -37.98 | O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccccc1 |
COc1ccccc1C(=O)NCC(C)NC(=O)c1cnn(C2CCOCC2)c1 | CP001236219521 | -35.9 | O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccccc1 |
C[C@@H](CNC(=O)c1ccc(N)cc1F)NC(=O)c1cnn(C2CCOCC2)c1 | CP001205535148 | -35.86 | O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccccc1 |
Cc1ccc(O)c(C(=O)NC(C)CNC(=O)c2cnn(C3CCOCC3)c2)c1 | CP001238956601 | -34.54 | O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccccc1 |
CNc1ccc(C(=O)NCCNC(=O)c2cnn(C3CCOCC3)c2)cc1F | CP001189196359 | -34.44 | O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccccc1 |
Cc1c(Cl)cccc1C(=O)NCCNC(=O)c1cnn(C2CCOCC2)c1 | CP002328786203 | -33.95 | O=C(NCCNC(=O)c1cnn(C2CCOCC2)c1)c1ccccc1 |
CC1(CNC(=O)Cn2ccc3cc(F)ccc32)CCCN1C(=O)c1cccnc1 | CP000120868831 | -43.33 | O=C(Cn1ccc2ccccc21)NCC1CCCN1C(=O)c1cccnc1 |
CC1=NOC(=O)C1CC(=O)NC1CCCCN(C(=O)Cc2ccoc2)C1 | CP002614230251 | -36.22 | O=C(CC1C=NOC1=O)NC1CCCCN(C(=O)Cc2ccoc2)C1 |
COc1ccnc(C(=O)N[C@@H]2CCN(C(=O)C3CCn4cc(C)nc4C3)C2)c1 | CP001194232474 | -35.05 | O=C(N[C@@H]1CCN(C(=O)C2CCn3ccnc3C2)C1)c1ccccn1 |
Cc1noc(C(=O)N2CCC(CN(C)C(=O)C3COc4ccccc43)C2)n1 | CP002119634609 | -36.16 | O=C(NCC1CCN(C(=O)c2ncno2)C1)C1COc2ccccc21 |
O=C(NC1CCCC1CNC(=O)c1cc2n(n1)CCO2)c1cnn(C2CCC2)c1 | CP000319908950 | -29.17 | O=C(NC1CCCC1CNC(=O)c1cc2n(n1)CCO2)c1cnn(C2CCC2)c1 |
O=C1CC[C@H](C(=O)NC[C@@H]2CCCCN2C(=O)C=Cc2ccccn2)N1 | CP002664278643 | -40.17 | O=C1CC[C@H](C(=O)NC[C@@H]2CCCCN2C(=O)C=Cc2ccccn2)N1 |
CN(C(=O)c1ccn2ccccc12)C1CCN(C(=O)Cn2cc(CO)nn2)C1 | CP001197884483 | -36.29 | O=C(NC1CCN(C(=O)Cn2ccnn2)C1)c1ccn2ccccc12 |
COc1cc(OC)nc(CNC(=O)Nc2cccc(-c3ccccc3)c2)n1 | CP000519460697 | -35.07 | O=C(NCc1ncccn1)Nc1cccc(-c2ccccc2)c1 |
O=C(NC1CC1)c1nn[nH]c1NS(=O)(=O)c1ccc2c(c1)OCO2 | CP001325020289 | -57.05 | O=C(NC1CC1)c1nn[nH]c1NS(=O)(=O)c1ccc2c(c1)OCO2 |
CC(CCCNc1ncnc2c1CCC2)NC(=O)C1(C)CCC(=O)NC1 | CP001922094189 | -28.38 | O=C1CCC(C(=O)NCCCCNc2ncnc3c2CCC3)CN1 |
CC(CC(=O)N1CC2C(CNC(=O)c3ccc(F)cc3)C2C1)n1ccnc1 | CP001993165886 | -40.53 | O=C(NCC1C2CN(C(=O)CCn3ccnc3)CC12)c1ccccc1 |
COC(=O)c1csc(NC(=O)NCCC(=O)N2CCCCCC2)c1 | CP001330066636 | -42.1 | O=C(NCCC(=O)N1CCCCCC1)Nc1cccs1 |
CC1=CCC(C(=O)NC(CNC(=O)c2cc(C)on2)c2ccccc2)CC1 | CP002111207868 | -41.12 | O=C(NCC(NC(=O)C1CC=CCC1)c1ccccc1)c1ccon1 |
Cc1cccc2cc(C(=O)NCCN(c3nnc(C(C)(C)C)o3)C3CC3)cnc12 | CP000333310477 | -33.45 | O=C(NCCN(c1nnco1)C1CC1)c1cnc2ccccc2c1 |
Cc1nocc1CN1CCN(C(=O)C(C)Oc2ccc(F)cc2)[C@@H](C)C1 | CP002347983402 | -37.94 | O=C(COc1ccccc1)N1CCN(Cc2cnoc2)CC1 |
Cc1cc(C)c(OCC(=O)N2CCN(Cc3conc3C)C[C@H]2C)c(C)c1 | CP001585744268 | -30.53 | O=C(COc1ccccc1)N1CCN(Cc2cnoc2)CC1 |
CCc1noc(C)c1CN1CCN(C(=O)COc2ccc(C)c(C)c2)[C@@H](C)C1 | CP000624824350 | -23.34 | O=C(COc1ccccc1)N1CCN(Cc2cnoc2)CC1 |
CCc1nc(N2CCN(C(=O)CC34COC(C)(C3)C4)CC(O)C2)c(C#N)cc1C | CP000280783372 | -31.08 | O=C(CC12COC(C1)C2)N1CCCN(c2ccccn2)CC1 |
O=C(C1CC(F)(F)C1)N1CCC2(CCCN2C(=O)CNc2ccccc2)CC1 | CP000595666605 | -37.63 | O=C(C1CCC1)N1CCC2(CCCN2C(=O)CNc2ccccc2)CC1 |
CCC1(C(=O)N2CCC3(CCCN3C(=O)CNc3ccc(O)cc3)CC2)CCC1 | CP000134714887 | -28.61 | O=C(C1CCC1)N1CCC2(CCCN2C(=O)CNc2ccccc2)CC1 |
CC(CC(=O)N1CC(N(C)C(=O)c2cc(C(N)=O)[nH]n2)C1)C1CCCO1 | CP002768859096 | -32.55 | O=C(NC1CN(C(=O)CCC2CCCO2)C1)c1cc[nH]n1 |
C=CCC1(NC(=O)c2cc(C(F)F)[nH]n2)CN(C(=O)CCC2CCCO2)C1 | CP001850335721 | -29.4 | O=C(NC1CN(C(=O)CCC2CCCO2)C1)c1cc[nH]n1 |
CC(NC(=O)c1cc2c(o1)CCCNC2=O)C1CCN(C(=O)C2(F)CCC2)C1 | CP000904055883 | -33.55 | O=C(NCC1CCN(C(=O)C2CCC2)C1)c1cc2c(o1)CCCNC2=O |
C=CCC1(NC(=O)C2CC3(CCCO3)C2)CCN(C(=O)C(=O)NC2CC2)C1 | CP001853401971 | -41.97 | O=C(NC1CC1)C(=O)N1CCC(NC(=O)C2CC3(CCCO3)C2)C1 |
CC1CCC(C(=O)N2CC3(CCN(C(=O)c4csnn4)C3)C2)C1 | CP003506992038 | -36.07 | O=C(c1csnn1)N1CCC2(C1)CN(C(=O)C1CCCC1)C2 |
CC1CCC(C)N1CC(=O)N[C@H]1CCCN(C(=O)CC2(CO)CCC2)C1 | CP002952235253 | -27.7 | O=C(CN1CCCC1)N[C@H]1CCCN(C(=O)CC2CCC2)C1 |
CN(CCNC(=O)c1cncc2sccc12)C(=O)c1cc2ncccc2s1 | CP002106600890 | -32.87 | O=C(NCCNC(=O)c1cncc2sccc12)c1cc2ncccc2s1 |
O=C(CCc1cncnc1)NCC1CC(F)(F)CN1C(=O)C=Cc1c[nH]cn1 | CP000590464858 | -31.46 | O=C(CCc1cncnc1)NCC1CCCN1C(=O)C=Cc1c[nH]cn1 |
O=C(CC1=NNC(=O)C1)NCC(O)CNC(=O)c1coc(CO)c1 | CP003440498660 | -36.05 | O=C(CC1=NNC(=O)C1)NCCCNC(=O)c1ccoc1 |
CCc1occ(C)c1C(=O)N[C@@H](C)CCNC(=O)CC1=NNC(=O)C1 | CP003097317658 | -31.71 | O=C(CC1=NNC(=O)C1)NCCCNC(=O)c1ccoc1 |
C[C@@H](CCNC(=O)c1coc(C(N)=O)c1)NC(=O)CC1=NN(C)C(=O)C1 | CP002659108864 | -31.52 | O=C(CC1=NNC(=O)C1)NCCCNC(=O)c1ccoc1 |
NC(=O)c1cc(C(=O)NCCCNC(=O)CC2=NNC(=O)C2)co1 | CP003147101520 | -29.72 | O=C(CC1=NNC(=O)C1)NCCCNC(=O)c1ccoc1 |
CC(CNC(=O)c1coc(S(N)(=O)=O)c1)CN(C)C(=O)CC1=NNC(=O)C1 | CP002023873122 | -29.06 | O=C(CC1=NNC(=O)C1)NCCCNC(=O)c1ccoc1 |
Cn1cc(C(=O)N[C@@H]2CCN(C(=O)[C@H]3CCC(=O)O3)C2)c(-c2ccco2)n1 | CP002264487892 | -31.57 | O=C1CC[C@H](C(=O)N2CC[C@@H](NC(=O)c3c[nH]nc3-c3ccco3)C2)O1 |
O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(O)(c2cccc(C(F)(F)F)c2)C1 | CP000408783401 | -46.48 | O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(c2ccccc2)C1 |
CC(CNC(=O)CN1CCN(C)CC1)CNC(=O)c1c[nH]cc1C1CC1 | CP002628355744 | -21.82 | O=C(CN1CCNCC1)NCCCNC(=O)c1c[nH]cc1C1CC1 |
CCc1nnc(N[C@H]2CCN(C(=O)C3CCCn4ccnc43)C2)s1 | CP002379528344 | -36.58 | O=C(C1CCCn2ccnc21)N1CC[C@H](Nc2nncs2)C1 |
O=C(CCc1ccsc1)NS(=O)(=O)c1cnn(C2CCC2)c1 | CP003467779533 | -42.34 | O=C(CCc1ccsc1)NS(=O)(=O)c1cnn(C2CCC2)c1 |
Cn1c(C(=O)N2CC3(C2)CN(C(=O)C2(C4CC4)CCCO2)C3)c[nH]c1=O | CP002656061813 | -32.61 | O=C(c1c[nH]c(=O)[nH]1)N1CC2(C1)CN(C(=O)C1(C3CC3)CCCO1)C2 |
CC(C(=O)N1CC(NC(=O)c2cnoc2C2CC2)CC2(CC2)C1)n1ccnc1 | CP000724700021 | -35.53 | O=C(NC1CN(C(=O)Cn2ccnc2)CC2(CC2)C1)c1cnoc1C1CC1 |
CC(C)(CC(=O)N1CCC(NC(=O)c2cc3cnccc3[nH]2)C1)C1CC1 | CP002983879191 | -33.8 | O=C(NC1CCN(C(=O)CCC2CC2)C1)c1cc2cnccc2[nH]1 |
CC1(C)CN(C(=O)CCC2CC2)CC1NC(=O)c1cc2cnccc2[nH]1 | CP002537243552 | -29.93 | O=C(NC1CCN(C(=O)CCC2CC2)C1)c1cc2cnccc2[nH]1 |
CC(OC1COC1)C(=O)N1CCC(CNC(=O)c2cnco2)(C2CC2)C1 | CP002648329420 | -33.36 | O=C(NCC1(C2CC2)CCN(C(=O)COC2COC2)C1)c1cnco1 |
Cn1cnnc1C(=O)N1CCCC(C)(NC(=O)c2cc3cnccc3[nH]2)C1 | CP002039444798 | -23.64 | O=C(NC1CCCN(C(=O)c2nnc[nH]2)C1)c1cc2cnccc2[nH]1 |
End of preview. Expand
in Data Studio
README.md exists but content is empty.
- Downloads last month
- 7