clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -72.94 187 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
CN(C(=O)c1ncoc1C(C)(C)C)C1CN(C(=O)c2cnc3nccn3c2)C1 | CP000837358205 | -23.76 | O=C(NC1CN(C(=O)c2cnc3nccn3c2)C1)c1cocn1 |
CC(C)=CCCC(=O)N1CC=CC(NC(=O)c2cccc3c2CCC(=O)N3)C1 | CP000652703593 | -27.04 | O=C1CCc2c(cccc2C(=O)NC2C=CCNC2)N1 |
CC(=O)N1CC=CC(NC(=O)c2cccc3c2CCC(=O)N3)C1 | CP003513305569 | -22.81 | O=C1CCc2c(cccc2C(=O)NC2C=CCNC2)N1 |
Cc1ccc(C=CCC(=O)NC(C)C2(O)CN(c3cnc(C#N)cn3)C2)cc1 | CP000461240907 | -28.34 | O=C(CC=Cc1ccccc1)NCC1CN(c2cnccn2)C1 |
COC(=O)c1ccc(C(=O)NCCCC(C)NC(=O)C2CCNC2=O)cc1F | CP001084611272 | -30.92 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
CC(=O)c1cc(C(=O)NCCCC(C)NC(=O)C2CCN(C)C2=O)ccc1O | CP001084627474 | -30.4 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
CNc1cc(Cl)ccc1C(=O)NCCCC(C)NC(=O)C1CCNC1=O | CP002522388337 | -27.73 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
Cc1ccc(C(=O)NC(C)CCCNC(=O)C2(CC(C)C)CCNC2=O)cc1 | CP001083757030 | -27.24 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
CCC(=O)c1ccc(C(=O)NCCCC(C)NC(=O)C2(C)CCNC2=O)cc1 | CP001084724538 | -26.53 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
COc1ccc(N)c(C(=O)NCCCC(C)NC(=O)C2CCNC2=O)c1 | CP002522388523 | -26.02 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
CC(CCCNC(=O)c1cc(N)ccc1F)NC(=O)C1CCN(C)C1=O | CP002522413999 | -25.47 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
C=Cc1ccc(C(=O)NC(C)CCCNC(=O)C2(CC)CCNC2=O)cc1 | CP001835676283 | -24.96 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
CC(CCCNC(=O)C1CCNC1=O)NC(=O)c1ccccc1OC(C)C | CP001834999434 | -24.96 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
CCc1ccccc1C(=O)NC(C)CCCNC(=O)C1CCN(C)C1=O | CP002522443877 | -24.37 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
CC(CCCNC(=O)c1cccc(Cl)c1O)NC(=O)C1(C)CCN(C)C1=O | CP001836777463 | -24.23 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
CC(CCCNC(=O)C1CCNC1=O)NC(=O)c1ccccc1C(C)O | CP002523401226 | -24.11 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
Cc1ccc(C(=O)NC(C)CCCNC(=O)C2(C)CCN(C)C2=O)c(F)c1F | CP001084753522 | -24.05 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
CSc1ccc(N)cc1C(=O)NCCCC(C)NC(=O)C1CCNC1=O | CP002522388884 | -23.85 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
CC(CCCNC(=O)c1c(O)cccc1O)NC(=O)C1(C)CCNC1=O | CP002522509584 | -23.38 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
Cc1cccc(C(=O)N(C)CCCCN(C)C(=O)C2CCNC2=O)c1Cl | CP002653256532 | -23.27 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
CC(CCCNC(=O)c1ccccc1CO)NC(=O)C1(C)CCNC1=O | CP002522509745 | -22.54 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
Cc1ccc(C)c(C(=O)NC(C)CCCNC(=O)C2(C)CCNC2=O)c1 | CP002521790510 | -22.36 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
COC(=O)c1cccc(C(=O)NCCCC(C)NC(=O)C2(C)CCNC2=O)c1 | CP001084724615 | -19.95 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
CC(=O)Nc1ccc(C(=O)NC(C)CCCNC(=O)C2(C)CCNC2=O)cc1 | CP001083753790 | -17.06 | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
CC(C)c1ccc(C(=O)N(C)CCCCN(C)C(=O)C2(C)CCNC2=O)cc1 | CP000849363708 | null | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
CN(CCCCN(C)C(=O)C1(C)CCNC1=O)C(=O)c1ccc(CCF)cc1 | CP000850379928 | null | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
CN(CCCCN(C)C(=O)C1(C)CCNC1=O)C(=O)c1ccccc1CO | CP001769954757 | null | O=C(NCCCCNC(=O)C1CCNC1=O)c1ccccc1 |
CN(CC1CCN(C(=O)Cc2cncn2C)CC1)C(=O)c1ccn2ccccc12 | CP000226287094 | -28.18 | O=C(NCC1CCN(C(=O)Cc2cnc[nH]2)CC1)c1ccn2ccccc12 |
Cc1c(C(=O)NCC2=CCN(C(=O)c3ccc(F)cn3)CC2)sc2cncn12 | CP000936928322 | -30.14 | O=C(NCC1=CCN(C(=O)c2ccccn2)CC1)c1cn2cncc2s1 |
C=C(F)C1(CC(=O)NCC(NC(=O)c2n[nH]c(C)c2C)C2CCCC2)CCC1 | CP000696249837 | -31.92 | O=C(CC1CCC1)NCC(NC(=O)c1cc[nH]n1)C1CCCC1 |
O=C(c1cncnc1)N1CCC(C2CCN(C(=O)C3CC4(CCOC4)C3)C2)CC1 | CP000178914323 | -33.91 | O=C(c1cncnc1)N1CCC(C2CCN(C(=O)C3CC4(CCOC4)C3)C2)CC1 |
CCC(C#N)C(=O)N1CC(CC(C)NC(=O)c2cn3nc(C)sc3n2)C1 | CP002589704019 | -29.22 | O=C(NCCC1CNC1)c1cn2ncsc2n1 |
CCC(C)CC(=O)N1CC(CC(C)NC(=O)c2cn3nc(C)sc3n2)C1 | CP002589703922 | -26.56 | O=C(NCCC1CNC1)c1cn2ncsc2n1 |
CCC=CC=CC(=O)N1CC(O)(CCNC(=O)c2cn3nc(C)sc3n2)C1 | CP002127102583 | -26.44 | O=C(NCCC1CNC1)c1cn2ncsc2n1 |
Cc1nn2cc(C(=O)NC(C)CC3CN(C(=O)CCCC(C)O)C3)nc2s1 | CP001778179384 | -25.72 | O=C(NCCC1CNC1)c1cn2ncsc2n1 |
O=C(Cc1ccccc1CO)NCC1CCN(C(=O)CCC2CCOC2)CC1 | CP001012172345 | -24.9 | O=C(Cc1ccccc1)NCC1CCN(C(=O)CCC2CCOC2)CC1 |
O=C1COc2ncc(C(=O)NC3CCCN(c4cncc(Cl)n4)C3)cc2N1 | CP001465699010 | -30.15 | O=C1COc2ncc(C(=O)NC3CCCN(c4cnccn4)C3)cc2N1 |
COCCn1cc(C2CCN(C(=O)c3sc4nccn4c3C)C2)nn1 | CP000394263650 | -30.92 | O=C(c1cn2ccnc2s1)N1CCC(c2c[nH]nn2)C1 |
CCC(C(=O)NCC1C2CCCC1N(C(=O)C(=O)NC1CC1)C2)n1cccn1 | CP000766138183 | null | O=C(Cn1cccn1)NCC1C2CCCC1N(C(=O)C(=O)NC1CC1)C2 |
COc1cncc(C(=O)N[C@@H]2CCN(C(=O)c3ccc4c(c3)CCC4)C2)n1 | CP002334231869 | -29.14 | O=C(N[C@@H]1CCN(C(=O)c2ccc3c(c2)CCC3)C1)c1cnccn1 |
CC1=NN(C)C(=O)C1CC(=O)NC1CN(c2ncccn2)CC2(CC2)C1 | CP002230645050 | -25.22 | O=C(CC1C=NNC1=O)NC1CN(c2ncccn2)CC2(CC2)C1 |
Cc1nc(C(=O)N2CC(Nc3ncnc4[nH]nc(C)c34)C3(CCC3)C2)cs1 | CP001458804757 | -27.08 | O=C(c1cscn1)N1CC(Nc2ncnc3[nH]ncc23)C2(CCC2)C1 |
Cc1nn(CC(=O)N[C@H]2C[C@H](Nc3cc(C(F)F)ncn3)C2)c2ncccc12 | CP000500384942 | -31.95 | O=C(Cn1ncc2cccnc21)N[C@H]1C[C@H](Nc2ccncn2)C1 |
Cc1cnc2c(cnn2CC(=O)N[C@H]2C[C@H](Nc3cc(C(C)C)ncn3)C2)c1 | CP000500308313 | -31.74 | O=C(Cn1ncc2cccnc21)N[C@H]1C[C@H](Nc2ccncn2)C1 |
Cc1onc(CC(=O)N2CCC[C@@H]2CNC(=O)c2ccc(CO)nc2)c1C#N | CP000601892835 | -28.97 | O=C(NC[C@H]1CCCN1C(=O)Cc1ccon1)c1cccnc1 |
CCc1cncc(C(=O)NC[C@H]2CCCN2C(=O)Cc2ccon2)c1 | CP003026203192 | -21.57 | O=C(NC[C@H]1CCCN1C(=O)Cc1ccon1)c1cccnc1 |
CC(=CC(=O)N1CCC(CO)C(NC(=O)c2ccc[nH]2)CC1)c1cccs1 | CP001826157536 | -28.61 | O=C(NC1CCCN(C(=O)C=Cc2cccs2)CC1)c1ccc[nH]1 |
CCCc1ccc(C(=O)NC2CCCN(C(=O)C=Cc3cccs3)CC2)[nH]1 | CP001167699509 | -28.6 | O=C(NC1CCCN(C(=O)C=Cc2cccs2)CC1)c1ccc[nH]1 |
Cc1nc(C(=O)NC[C@H](C)NC(=O)CCc2cccnc2Cl)cc(=O)[nH]1 | CP002839121406 | -27.56 | O=C(CCc1cccnc1)NCCNC(=O)c1cc(=O)[nH]cn1 |
COc1ccc(CCC(=O)NC[C@H](C)NC(=O)c2cc(=O)n(C)cn2)cn1 | CP002189696980 | -26.27 | O=C(CCc1cccnc1)NCCNC(=O)c1cc(=O)[nH]cn1 |
Cc1nc(C(=O)N(C)C(C)CNC(=O)CCc2ccc(F)nc2)cc(=O)[nH]1 | CP001952244415 | -13.49 | O=C(CCc1cccnc1)NCCNC(=O)c1cc(=O)[nH]cn1 |
C=C1CC1C(=O)N1C[C@H](C)[C@H](NC(=O)c2conc2C2(C)COC2)C1 | CP003111145667 | -29.64 | C=C1CC1C(=O)N1CC[C@H](NC(=O)c2conc2C2COC2)C1 |
CC(C)c1nc(CCNC(=O)C(=O)NCCC2Cc3ccccc3C2)cs1 | CP001289342692 | -27.97 | O=C(NCCc1cscn1)C(=O)NCCC1Cc2ccccc2C1 |
CCOCC(=O)N1CCCC1C(C)(C)CNC(=O)CCn1ccc2ccccc21 | CP000137368615 | -26.63 | O=C(CCn1ccc2ccccc21)NCCC1CCCN1 |
Cc1nnc(N2CCCC2CNC(=O)C23CCC(CC2)C3)o1 | CP003469574275 | -21.14 | O=C(NCC1CCCN1c1nnco1)C12CCC(CC1)C2 |
Cc1ccc(C(=O)NCCCOCCNC(=O)c2cccnc2)c(=O)[nH]1 | CP002527089685 | -27.8 | O=C(NCCOCCCNC(=O)c1ccc[nH]c1=O)c1cccnc1 |
O=C(NCCOCCCNC(=O)c1cccn(O)c1=O)c1ccc(CO)nc1 | CP000774868236 | -22.06 | O=C(NCCOCCCNC(=O)c1ccc[nH]c1=O)c1cccnc1 |
CN(CCCNC(=O)C1=COCCO1)CCNC(=O)C1CC1 | CP003475547826 | -19.47 | O=C(NCCCNCCNC(=O)C1CC1)C1=COCCO1 |
Cc1ccccc1C(C)C(=O)N1C2CCC1CN(C(=O)C1=NNC(=O)C1)C2 | CP002113200063 | -22.91 | O=C1CC(C(=O)N2CC3CCC(C2)N3C(=O)Cc2ccccc2)=NN1 |
C[C@H](CNC(=O)C1CCCSS1)NC(=O)COC1(C)CCCC1 | CP003502762575 | -23.19 | O=C(COC1CCCC1)NCCNC(=O)C1CCCSS1 |
CSc1ccc(C(=O)N(C)CCCNC(=O)C(C)N2CCSCC2)o1 | CP003270629377 | -51.91 | O=C(CN1CCSCC1)NCCCNC(=O)c1ccco1 |
CC(C(=O)NCCCN(C)C(=O)c1ccc(F)o1)N1CCSCC1 | CP003443830985 | -51.02 | O=C(CN1CCSCC1)NCCCNC(=O)c1ccco1 |
COCc1ccoc1C(=O)N(C)CC(C)CNC(=O)C(C)N1CCSCC1 | CP002024718804 | -49.04 | O=C(CN1CCSCC1)NCCCNC(=O)c1ccco1 |
Cc1coc(C(=O)NCCC(C)NC(=O)C(C)N2CCSCC2)c1 | CP003461230889 | -45.91 | O=C(CN1CCSCC1)NCCCNC(=O)c1ccco1 |
COC(=O)c1coc(C(=O)N(C)CCCNC(=O)C(C)N2CCSCC2)c1 | CP001964505327 | -39.4 | O=C(CN1CCSCC1)NCCCNC(=O)c1ccco1 |
Cc1coc(C(=O)NCCC(C)N(C)C(=O)C(C)N2CCSCC2)c1 | CP003015967330 | -26.71 | O=C(CN1CCSCC1)NCCCNC(=O)c1ccco1 |
Cc1nc(CCOC(=O)CC(C)n2cc(Br)cn2)sc1C | CP001310441611 | -25.99 | O=C(CCn1cccn1)OCCc1nccs1 |
Cc1noc(CCCC(=O)NCC[C@H](C)NC(=O)CC2CCCCN2C)n1 | CP001883442288 | -30.52 | O=C(CCCc1ncno1)NCCCNC(=O)CC1CCCCN1 |
O=C(NCc1cccc(-n2cncn2)c1)C1CCNC1c1ccccc1 | CP000881684132 | -33.18 | O=C(NCc1cccc(-n2cncn2)c1)C1CCNC1c1ccccc1 |
CC12CC(C(=O)NC3CCN(C(=O)c4ccc(F)c(N)c4)C3)(C1)C(C)(C)O2 | CP002237467661 | -22.14 | O=C(c1ccccc1)N1CCC(NC(=O)C23COC(C2)C3)C1 |
CC12CC(C(=O)NC3CCN(C(=O)c4ccc(F)cc4O)C3)(C1)C(C)(C)O2 | CP002237467684 | -21.47 | O=C(c1ccccc1)N1CCC(NC(=O)C23COC(C2)C3)C1 |
CC1CN(C(=O)c2ccc(F)cc2)CC1NC(=O)C12CC(C)(C1)OC2(C)C | CP001874712638 | -18.07 | O=C(c1ccccc1)N1CCC(NC(=O)C23COC(C2)C3)C1 |
CC(C)C1(C(=O)NC(CNC(=O)CNc2nccs2)C2CC2)CC1 | CP003397432270 | -28.15 | O=C(CNc1nccs1)NCC(NC(=O)C1CC1)C1CC1 |
CCCCC1(C(=O)N(C)C(CNC(=O)CNc2nccs2)C2CC2)CC1 | CP002529301858 | -23.45 | O=C(CNc1nccs1)NCC(NC(=O)C1CC1)C1CC1 |
CCN(CCCNC(=O)c1nsc2ccccc12)C(=O)CC1CC2CC2C1 | CP001968744424 | -32.96 | O=C(CC1CC2CC2C1)NCCCNC(=O)c1nsc2ccccc12 |
C[C@H](NC(=O)c1ccco1)C(=O)N1CCC(C2CCN(C(=O)CO)CC2)C1 | CP002204381827 | -21.9 | O=C(NCC(=O)N1CCC(C2CCNCC2)C1)c1ccco1 |
CC(CNC(=O)Cc1cc(C(F)(F)F)nn1C)Cc1cccs1 | CP001542944693 | -21.55 | O=C(Cc1ccn[nH]1)NCCCc1cccs1 |
CN1CCN(C(=O)CCNC(=O)CO)C(CNC(=O)Cc2cnco2)C1 | CP002515193422 | -30.71 | O=C(Cc1cnco1)NCC1CNCCN1 |
Cc1ncc(CC(=O)NCC2CN(C)CCN2C(=O)CC(C)(C)C)o1 | CP003033890625 | -22.32 | O=C(Cc1cnco1)NCC1CNCCN1 |
Cc1ncc(CC(=O)NCC2CN(C)CCN2C(=O)C(C)C(C)O)o1 | CP003033890701 | -21.77 | O=C(Cc1cnco1)NCC1CNCCN1 |
CNC(=O)CC(=O)N1CCN(C)CC1CNC(=O)Cc1cnco1 | CP003344680455 | -21.59 | O=C(Cc1cnco1)NCC1CNCCN1 |
CC(SC(F)(F)F)C(=O)N1CCN(C)C(CNC(=O)Cc2cnco2)C1 | CP002783134408 | -21.38 | O=C(Cc1cnco1)NCC1CNCCN1 |
COCC(=O)N(C)CC(=O)N1CCN(C)C(CNC(=O)Cc2cnc(C)o2)C1 | CP000930326654 | -17.99 | O=C(Cc1cnco1)NCC1CNCCN1 |
C=CCC(=O)N1CCN(C)C(CNC(=O)Cc2cnc(C)o2)C1 | CP003506005862 | -17.63 | O=C(Cc1cnco1)NCC1CNCCN1 |
Cc1ncc(CC(=O)NCC2CN(C(=O)C(C)CCC(C)(C)C)CCN2C)o1 | CP000930326461 | -17.5 | O=C(Cc1cnco1)NCC1CNCCN1 |
CC(CN(C)C)C(=O)N1CCN(C)C(CNC(=O)Cc2cnco2)C1 | CP003239525632 | -15.82 | O=C(Cc1cnco1)NCC1CNCCN1 |
COCC(C)(C)C(=O)N1CCN(C)C(CNC(=O)Cc2cnco2)C1 | CP003239525428 | null | O=C(Cc1cnco1)NCC1CNCCN1 |
Cc1cc2[nH]c(C(=O)N3CC(NC(=O)Cc4nc(C5CC5)cs4)C3)cc2o1 | CP002443073894 | -25.77 | O=C(Cc1nc(C2CC2)cs1)NC1CN(C(=O)c2cc3occc3[nH]2)C1 |
CC(C(=O)N[C@@H](C)C1CCN(C(=O)c2nc(C)c(C)[nH]2)CC1)=C1CCCC1 | CP001638021631 | -30.34 | O=C(C=C1CCCC1)NCC1CCN(C(=O)c2ncc[nH]2)CC1 |
Cc1ccc2c(c1)CCC(C(=O)N1C[C@@H]3C[C@H]1CN3C(=O)c1nnn(C)c1N)O2 | CP000370618869 | -27.19 | O=C(c1c[nH]nn1)N1C[C@@H]2C[C@H]1CN2C(=O)C1CCc2ccccc2O1 |
CCC1(C)CC1C(=O)NCC1CCN(C(=O)C(F)CC2CCCC2)C12CC2 | CP001701451504 | -21.49 | O=C(NCC1CCN(C(=O)CCC2CCCC2)C12CC2)C1CC1 |
Cn1nccc1C(=O)N1CC(C2CCCCN(C(=O)CCC3CC3(C)C)C2)C1 | CP000785813671 | -27.45 | O=C(CCC1CC1)N1CCCCC(C2CN(C(=O)c3ccn[nH]3)C2)C1 |
O=C(CC1CC2CCC1O2)N1CCN(C2CCCN(C(=O)CO)C2)C(=O)C1 | CP001587182733 | -24.55 | O=C(CC1CC2CCC1O2)N1CCN(C2CCCNC2)C(=O)C1 |
CC=CC(=O)N1CCCC(N2CCN(C(=O)CC3CC4CCC3O4)CC2=O)C1 | CP000625992668 | -20.09 | O=C(CC1CC2CCC1O2)N1CCN(C2CCCNC2)C(=O)C1 |
Cc1cc(N(CCNC(=O)C23CCCC(C2)OC3)C2CC2)nc(C)c1C#N | CP001474816818 | -20.35 | O=C(NCCN(c1ccccn1)C1CC1)C12CCCC(C1)OC2 |
CCc1ncc(Cl)c(C(=O)N2CC(CC(C)NC(=O)[C@@H]3CNC(=O)N3)C2)n1 | CP001778351660 | -22.19 | O=C1NC[C@@H](C(=O)NCCC2CN(C(=O)c3ccncn3)C2)N1 |
CCn1nccc1C(=O)NCC1(OC)CN(C(=O)c2cccn3ncnc23)C1 | CP000653042146 | -23.96 | O=C(NCC1CN(C(=O)c2cccn3ncnc23)C1)c1ccn[nH]1 |
Cc1nc(C)n(CCC(=O)NC[C@@H]2C[C@H](F)CN2C(=O)C2COC(=O)C2)n1 | CP001649274053 | -21.61 | O=C(CCn1cncn1)NC[C@@H]1CCCN1C(=O)C1COC(=O)C1 |
CCC1(C(=O)N2CC3(CCC(CNC(=O)CC4CCCC(=O)N4)O3)C2)CC1 | CP002017557423 | -25.83 | O=C(CC1CCCC(=O)N1)NCC1CCC2(CN(C(=O)C3CC3)C2)O1 |
CC(C)CN(C(=O)CN1CCC[C@@H]1CCNC(=O)C1(C)CC(F)(F)C1)C1CC1 | CP000544158423 | -35.43 | O=C(CN1CCC[C@@H]1CCNC(=O)C1CCC1)NC1CC1 |
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