clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -72.94 187 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
CCC(F)C(=O)N1CCN(C)CC1CNC(=O)c1c(C)ncc2ccccc12 | CP000581946665 | -30.4 | O=C(NCC1CNCCN1)c1cncc2ccccc12 |
Cc1ncc2ccccc2c1C(=O)NCC1CN(C(=O)CCC(C)C)CCN1C | CP000072890340 | -27.53 | O=C(NCC1CNCCN1)c1cncc2ccccc12 |
C=CC(C)(C)CC(=O)N1CCN(C)C(CNC(=O)c2cncc3ccccc23)C1 | CP000072504944 | -27.45 | O=C(NCC1CNCCN1)c1cncc2ccccc12 |
C[C@H](CNC(=O)C1=CC2CCCCCC12)NC(=O)C1CCCc2[nH]nnc21 | CP002158066740 | null | O=C(NCCNC(=O)C1CCCc2[nH]nnc21)C1=CC2CCCCCC12 |
CC1CCN(C(=O)[C@@H](O)Cc2c[nH]cn2)CC1NC(=O)C(C)(C)c1ccccn1 | CP000203462985 | -34.98 | O=C(Cc1ccccn1)NC1CCCN(C(=O)CCc2c[nH]cn2)C1 |
O=C(CCc1c[nH]cn1)N1CCCC(N(CCO)C(=O)Cc2ccccn2)C1 | CP000556550438 | -34.83 | O=C(Cc1ccccn1)NC1CCCN(C(=O)CCc2c[nH]cn2)C1 |
O=C(CN1CCOCC1)NC12COC(CNc3ncnc4[nH]ccc34)(C1)C2 | CP001391491233 | -36.29 | O=C(CN1CCOCC1)NC12COC(CNc3ncnc4[nH]ccc34)(C1)C2 |
CCc1nocc1C(=O)NC1CCC(NC(=O)C2CCC(=O)C(C)C2)CC1 | CP002306108370 | -21.4 | O=C1CCC(C(=O)NC2CCC(NC(=O)c3cnoc3)CC2)CC1 |
O=C(NCC1COCCN(C(=O)C2=COCCC2)C1)c1ccnc2ccnn12 | CP000750356001 | -27.25 | O=C(NCC1COCCN(C(=O)C2=COCCC2)C1)c1ccnc2ccnn12 |
CCc1ccc(C(=O)NCC2CCN(C(=O)CCCc3cccs3)CC2)o1 | CP001957545960 | -34.11 | O=C(NCC1CCN(C(=O)CCCc2cccs2)CC1)c1ccco1 |
COC(=O)C=Cc1ccc(C(=O)NC2(c3cccc(C#N)c3)CC2)o1 | CP001157781374 | -37.89 | O=C(NC1(c2ccccc2)CC1)c1ccco1 |
CC(C)(C)OC(=O)NCc1ccc(C(=O)NC2(c3ccc(F)cc3)CC2)o1 | CP000514975260 | -34.58 | O=C(NC1(c2ccccc2)CC1)c1ccco1 |
CS(=O)(=O)NCc1ccc(C(=O)NC2(c3cc(F)cc(C(=O)O)c3)CC2)o1 | CP000527723739 | -14.82 | O=C(NC1(c2ccccc2)CC1)c1ccco1 |
COc1ccc(C2(NC(=O)c3cc(C)c(C(=O)O)o3)CC2)cc1 | CP001523575211 | -14.1 | O=C(NC1(c2ccccc2)CC1)c1ccco1 |
O=C(NC1CCCC1CNC(=O)C1(F)CCCC1)C(CO)c1ccccc1 | CP002096614664 | -26.65 | O=C(Cc1ccccc1)NC1CCCC1CNC(=O)C1CCCC1 |
COCc1cccc(CC(=O)NC2CCCC2CNC(=O)C2CCCC2C)c1 | CP000694048126 | -26.59 | O=C(Cc1ccccc1)NC1CCCC1CNC(=O)C1CCCC1 |
Cc1cc(F)cc(C(C)C(=O)NC2CCCC2CNC(=O)C2(F)CCCC2)c1 | CP000695520243 | -22.57 | O=C(Cc1ccccc1)NC1CCCC1CNC(=O)C1CCCC1 |
O=C(c1cccc2sncc12)N1C[C@@H]2CCCN(C(=O)CCCCF)[C@@H]2C1 | CP002004350315 | null | O=C(c1cccc2sncc12)N1C[C@@H]2CCCN[C@@H]2C1 |
CCn1nccc1C=CC(=O)N1CCC[C@H]1CN(C)C(=O)C1Cc2ccccc21 | CP000135788440 | -24.86 | O=C(NC[C@@H]1CCCN1C(=O)C=Cc1ccn[nH]1)C1Cc2ccccc21 |
CSc1cccc(N2CC(C(=O)Nc3nnc(C4CCCC4)[nH]3)CC2=O)c1 | CP000534568370 | -32.05 | O=C(Nc1nnc(C2CCCC2)[nH]1)C1CC(=O)N(c2ccccc2)C1 |
Cn1nccc1C1COCCN1C(=O)CCOC1CC1 | CP002479704120 | -19.09 | O=C(CCOC1CC1)N1CCOCC1c1ccn[nH]1 |
Cc1nn(C(C)(C)C)cc1C(=O)N1CCN(C(=O)OC(C)(C)C)S1(=O)=O | CP001517989562 | -21.26 | O=C(c1cn[nH]c1)N1CCNS1(=O)=O |
Cc1cnc2c(C(=O)N[C@@H](C)CNC(=O)CCc3nc(=O)[nH][nH]3)cnn2c1 | CP002104009054 | -24.37 | O=C(CCc1nc(=O)[nH][nH]1)NCCNC(=O)c1cnn2cccnc12 |
COc1nn(C)cc1C(=O)NC(C)C1CCN(C(=O)c2cc3ncccc3[nH]2)C1 | CP000263122785 | -20.07 | O=C(NCC1CCN(C(=O)c2cc3ncccc3[nH]2)C1)c1cn[nH]c1 |
O=C(CN1CCC1)N[C@H]1C[C@@H](NC(=O)C2CNc3ccccc32)C1 | CP003451563046 | -27.16 | O=C(CN1CCC1)N[C@H]1C[C@@H](NC(=O)C2CNc3ccccc32)C1 |
CCc1cc(C(=O)N(C)C(C)CNC(=O)c2cccc(CCN(C)C)c2)on1 | CP001037765309 | -56.24 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NC(C)CNC(=O)c2cccc(CN(C)C)c2)on1 | CP002979707218 | -45.38 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COC(=O)c1ccc(C(=O)N(C)C(C)CNC(=O)c2cc(Cl)no2)cc1F | CP001982649135 | -37.11 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1cc(C(=O)N(C)C(C)CNC(=O)c2c(C)cc(Cl)cc2C)on1 | CP001953292137 | -36.38 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@H](CNC(=O)c1cc(Cl)no1)NC(=O)c1cccc(Cl)c1N | CP003501506934 | -35.5 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NCC(NC(=O)c2c(F)cc(N)cc2F)C(C)C)on1 | CP000689970317 | -35.06 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NCC(C)N(C)C(=O)c1cc(N(C)C)ccc1N | CP002668788522 | -34.82 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(F)cc(C(=O)N(C)C(C)CNC(=O)c2cc(C(N)=O)no2)c1 | CP002632098812 | -34.82 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(C(=O)NC[C@@H](C)NC(=O)c2cc(C(=O)OC)no2)cc1Cl | CP002157036249 | -34.68 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COC(=O)c1cc(C(=O)N[C@H](C)CNC(=O)c2ccc(Cl)c(C)c2)on1 | CP002761709573 | -34.65 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCCN(C)C(=O)c2ccccc2CN(C)C)on1 | CP002890721853 | -34.64 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)N(C)CC(C)NC(=O)c1ccccc1CC(C)(C)C | CP002193203917 | -34.36 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)N(C)CC(C)NC(=O)c1cc(Cl)cc(Cl)c1 | CP003282283079 | -34.23 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NC[C@@H](C)NC(=O)c1ccc(C#N)cc1 | CP003381239694 | -34.21 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(=O)c1cc(C(=O)NC[C@@H](C)NC(=O)c2ccno2)ccc1O | CP003441592056 | -34.2 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N[C@@H](C)CNC(=O)c2c(F)cc(N)cc2F)on1 | CP003441752913 | -34.03 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NCC(C)N(C)C(=O)c2ccc(C)c(Cl)c2F)on1 | CP003170517626 | -33.92 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)N(C)C(C)CNC(=O)c2cc(Cl)ccc2F)on1 | CP002631806208 | -33.81 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1cc(Cl)no1)NC(=O)c1ccc(C(F)F)cc1 | CP001986610806 | -33.76 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(C)c1ccc(C(=O)NCCNC(=O)c2oncc2C)cc1 | CP003257097747 | -33.72 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@H](CNC(=O)c1cc(Cl)no1)NC(=O)c1ccc(F)cc1Cl | CP003501506402 | -33.67 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(C)cc(F)c1)NC(=O)c1cc(C(=O)OC)no1 | CP002272771429 | -33.6 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)N(CC)CCNC(=O)c2c(N)cc(Cl)cc2F)on1 | CP002100720909 | -33.57 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NC[C@@H](C)NC(=O)c2cc(O)ccc2Cl)on1 | CP003501302540 | -33.49 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NC(CNC(=O)c1cccc(Cl)c1C)CC(C)C | CP002634468325 | -33.46 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NC(CNC(=O)c1ccc(Cl)cc1Cl)CC(C)C | CP002634467952 | -33.3 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCSc1cccc(C(=O)NCCNC(=O)c2cc(C(C)(C)C)no2)c1 | CP002329960515 | -33.23 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)N(C)C(C)CNC(=O)c1ccc(Cl)c(C#N)c1 | CP003170273524 | -33.2 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCCN(CC)C(=O)c1ccc(C)cc1Cl | CP003207280472 | -33.2 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCSCc1ccc(C(=O)N(C)CCNC(=O)c2oncc2C)cc1 | CP003215861068 | -33.16 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(Cl)no1)C(=O)c1cc(F)c(CO)c(F)c1 | CP002879245300 | -33.14 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cc(Cl)no1)C(=O)c1ccc(Cl)cc1 | CP003465327783 | -33.11 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N[C@H](C)CNC(=O)c2cc(OC)c(N)cc2F)on1 | CP002835214424 | -33.08 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(N)c(C(=O)NCC(C)N(C)C(=O)c2cc(C(N)=O)no2)c1 | CP001952109512 | -32.86 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N[C@@H](C)CNC(=O)c2cc(N)c(O)c(F)c2)on1 | CP003441753042 | -32.85 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@H](CNC(=O)c1ccc(Cl)c(C#N)c1)NC(=O)c1cc(Cl)no1 | CP003441325757 | -32.74 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N[C@H](C)CNC(=O)c2ccc(F)cc2)on1 | CP003187140300 | -32.68 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
O=C(NCCNC(=O)c1cc(F)ccc1O)c1cc(Cl)no1 | CP003480901942 | -32.55 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N[C@H](C)CNC(=O)c2ccc(C#N)c(Cl)c2)on1 | CP003441276263 | -32.53 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCSCc1ccc(C(=O)NCCNC(=O)c2cc(C(=O)OC)no2)cc1 | CP002329280072 | -32.52 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C=CCc1ccccc1C(=O)NC(CCCC)CNC(=O)c1cc(OC)no1 | CP000900533911 | -32.45 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCC(C)N(C)C(=O)c1ccc(NC(N)=O)cc1 | CP001950169548 | -32.42 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1ccno1)NC(=O)c1ccccc1CCN(C)C | CP002618126278 | -32.39 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NCCN(C)C(=O)c2c(Cl)cccc2Cl)on1 | CP003467359337 | -32.34 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1cc(CCC)ccc1N)NC(=O)c1ccno1 | CP001987741300 | -32.34 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1ccc(C(=O)NCCN(CC)C(=O)c2cc(C)no2)cc1O | CP002834573607 | -32.33 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)N(C)CC(C)NC(=O)c1ccc(C(C)C)cc1 | CP002840658517 | -32.3 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NC(C)CNC(=O)c2cc(C(C)(C)C)no2)cc(N)c1O | CP001238195824 | -32.21 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@@H](CNC(=O)c1ccc(NCCO)cc1)NC(=O)c1cc(C(N)=O)no1 | CP002190088617 | -32.19 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NC[C@@H](C)NC(=O)c2ccc(Cl)c(O)c2)on1 | CP003501302567 | -32.18 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(N)c(F)cc1C(=O)NC[C@@H](C)NC(=O)c1cc(C(N)=O)no1 | CP002101700664 | -32.16 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NCC(C)NC(=O)c2ccc(F)c(C)c2)on1 | CP003454809351 | -32.14 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NC(CNC(=O)c1cc(F)c(O)c(F)c1)CC(C)C | CP001954357665 | -32.08 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C=CCc1ccccc1C(=O)NC(CNC(=O)c1cc(Cl)no1)C(C)(C)C | CP001635529080 | -32.02 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1ccc(C(=O)NC(C)CNC(=O)c2cc(Cl)no2)c(N)c1 | CP003454882328 | -32 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1oncc1CC)C(=O)c1ccc(N(C)C)cc1 | CP002079065882 | -31.87 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cc(Cl)no1)C(=O)c1cc(F)ccc1OC | CP002885592914 | -31.85 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)NCC(NC(=O)c2ccccc2CO)C(C)C)on1 | CP002090817531 | -31.82 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(N)c(C(=O)N(C)C(C)CNC(=O)c2cc(Cl)no2)cc1F | CP002668690776 | -31.8 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(Cl)c(C(=O)NCC(NC(=O)c2ccno2)C(C)C)c1 | CP003438078151 | -31.74 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1ccc(N)c(C(=O)N(C)C(C)CNC(=O)c2ccno2)c1 | CP003102650640 | -31.72 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N[C@@H](C)CNC(=O)c2ccc(N)cc2C)on1 | CP003441936447 | -31.68 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(C(=O)N[C@H](C)CNC(=O)c2cc(C(C)C)no2)c(O)c1 | CP002761104442 | -31.66 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(F)cc(C(=O)NC[C@@H](C)NC(=O)c2cc(Cl)no2)c1N | CP003441325679 | -31.64 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCC(CC)NC(=O)c1cc(F)c(CO)c(F)c1 | CP002273264364 | -31.63 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C=CCCCc1ccc(C(=O)NCCN(CCOC)C(=O)c2ccno2)cc1 | CP000580716491 | -31.63 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCC(C)NC(=O)c1cc(C)cc(F)c1 | CP003456014975 | -31.55 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NC(CNC(=O)c1cc(Cl)cc(Cl)c1)C(C)(C)C | CP002541478854 | -31.52 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N[C@H](C)CNC(=O)c2ccno2)cc(N)c1O | CP003502560457 | -31.5 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)N[C@H](C)CNC(=O)c1cc(F)cc(F)c1 | CP003380157502 | -31.47 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)NCC(C)N(C)C(=O)c2cc(Cl)no2)cc(N)c1O | CP003169911816 | -31.47 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(C(=O)NCC(NC(=O)c2ccno2)C(C)C)cc1CC | CP002826368150 | -31.45 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(C(=O)NCC(CC(C)C)NC(=O)c2ccno2)c(N)c1Cl | CP002821514002 | -31.45 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N[C@H](C)CNC(=O)c2ccccc2CO)on1 | CP003502344998 | -31.45 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(C(=O)NC[C@H](C)NC(=O)c2cc(C(C)C)no2)c(F)c1Cl | CP002837146009 | -31.45 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
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