clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -72.94 187 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
CCCN(CCNC(=O)c1ccccc1N(C)C(C)=O)C(=O)c1oncc1C | CP001069086930 | -18.34 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1c(Cl)cccc1C(=O)NCC(C)NC(=O)c1cc(O)no1 | CP003456770223 | -17.53 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cc(O)no1)C(=O)c1ccc(C(C)(F)F)cc1 | CP002079240041 | -17.33 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CNc1ccc(C(=O)NCC(NC(=O)c2cc(O)no2)C(C)(C)C)cc1F | CP001634897336 | -17.17 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCNC(=O)c1ccno1)C(=O)c1ccccc1OCC(N)=O | CP003214744658 | -17.06 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@H](CNC(=O)c1c(F)cccc1Cl)NC(=O)c1cc(O)no1 | CP003501511443 | -16.92 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C=CCOc1ccc(C(=O)NCCN(CCC)C(=O)c2cc(O)no2)cc1 | CP002078872866 | -16.81 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCNc1ccccc1C(=O)NCCN(CC)C(=O)c1cc(O)no1 | CP002100918785 | -16.47 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cc(C(=O)NCCN(CC)C(=O)c2cc(O)no2)ccc1O | CP003277564675 | -16.29 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
O=C(NCCNC(=O)c1cc(O)no1)c1cc(Cl)cc(Cl)c1 | CP003480909136 | -16.1 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(=O)Nc1cccc(C(=O)NCCN(C)C(=O)c2cc(O)no2)c1C | CP002939763209 | -16.07 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1ccc(OC(F)F)cc1)NC(=O)c1cc(O)no1 | CP003316232683 | -15.96 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cc(O)no1)NC(=O)c1c(N)cccc1Cl | CP003367284930 | -15.9 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1ccc(Cl)cc1)NC(=O)c1cc(O)no1 | CP003486133719 | -15.76 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(C(=O)NCCNC(=O)c2cc(O)no2)cc1 | CP003480912454 | -15.72 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@H](CNC(=O)c1cc(O)no1)NC(=O)c1ccc(C#N)cc1 | CP003502282604 | -15.68 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@H](CNC(=O)c1ccc(F)c(F)c1)NC(=O)c1cc(O)no1 | CP003501806507 | -15.5 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)C(CNC(=O)c1cc(O)no1)NC(=O)c1cc(F)cc(Cl)c1O | CP002827368589 | -15.39 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@H](CNC(=O)c1cc(O)no1)NC(=O)c1cc(N)cc(O)c1 | CP003502282621 | -15.21 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1c(N)cccc1Cl)C(=O)c1cc(O)no1 | CP003441167711 | -15.2 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1ccccc1SC)NC(=O)c1cc(O)no1 | CP003429924535 | -15.19 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@H](CNC(=O)c1ccccc1CO)NC(=O)c1cc(O)no1 | CP003502345287 | -15.14 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NCCNC(=O)c1ccc(F)c(O)c1 | CP003481037790 | -15.14 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1ccc(C(=O)NCC(C)NC(=O)c2cc(O)no2)c(F)c1 | CP003455466905 | -15.11 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCSCc1ccccc1C(=O)NC[C@@H](C)NC(=O)c1cc(O)no1 | CP003226577037 | -15.06 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1c(F)ccc(Cl)c1C(=O)N(C)CCN(C)C(=O)c1cc(O)no1 | CP003273995551 | -15.05 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(C)cc(F)c1)C(=O)c1cc(O)no1 | CP003463160762 | -15.04 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)CC(CNC(=O)c1cc(Cl)cc(F)c1N)NC(=O)c1cc(O)no1 | CP001955087293 | -14.96 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1cc(F)cc(Cl)c1N)NC(=O)c1cc(O)no1 | CP001987437325 | -14.92 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCNC(=O)c1cc(N)c(Cl)c(O)c1)C(=O)c1cc(Cl)no1 | CP003467342354 | -14.8 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCOc1cc(C(=O)N(C)CCNC(=O)c2ccc(O)c(F)c2)on1 | CP003214778514 | -14.69 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1ccc(OC)c(OC)c1C)C(=O)c1cc(O)no1 | CP001068937239 | -14.63 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CNC(=O)c1cc(O)no1)NC(=O)c1cc(C#N)ccc1Cl | CP003456173430 | -14.5 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cc(O)no1)C(=O)c1c(C)cc(C#N)cc1C | CP002079240837 | -14.38 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCc1ccccc1C(=O)NCC(C)NC(=O)c1cc(O)no1 | CP003455873894 | -14.36 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cc(O)no1)C(=O)c1ccc(F)cc1C | CP003211269569 | -14.28 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cccc(C(=O)NC(CNC(=O)c2cc(O)no2)C(C)C)c1F | CP003176210243 | -14.28 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)NC[C@H](C)NC(=O)c2cc(O)no2)ccc1F | CP003394251133 | -14.22 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCNC(=O)c1cc(O)ccc1Cl)C(=O)c1ccno1 | CP003490189926 | -14.13 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(O)no1)NC(=O)c1cc(OC)ccc1N | CP003161700184 | -13.87 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)COc1cccc(C(=O)NCC(C)N(C)C(=O)c2cc(O)no2)c1 | CP001952277323 | -13.83 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cnoc1C(=O)NCC(C)NC(=O)c1cc(F)c(O)c(Cl)c1 | CP003455257539 | -13.8 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(C(=O)N(C)CCN(C)C(=O)c2cc(O)no2)c(N)c1 | CP003439011747 | -13.52 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1c(Cl)cccc1C(=O)N(C)CC(C)NC(=O)c1cc(O)no1 | CP003396275509 | -13.16 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Nc1cccc(Cl)c1C(=O)NCCNC(=O)c1cc(O)no1 | CP003481347878 | -13.07 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(C(=O)N(C)CC(C)NC(=O)c2cc(O)no2)cc1N | CP003396275620 | -13.03 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCOc1cccc(C(=O)NC[C@@H](C)NC(=O)c2cc(O)no2)c1 | CP002760465674 | -13.02 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1cc(C(=O)N(C)C(C)CNC(=O)c2cc(O)no2)ccc1O | CP003415008023 | -12.99 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)C(CNC(=O)c1cc(C(C)(C)C)no1)NC(=O)c1ccc(O)cc1F | CP000690637806 | -12.89 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCN(CCNC(=O)c1cc(O)no1)C(=O)c1cc(N)c(Cl)c(O)c1 | CP001637052273 | -12.89 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(O)no1)NC(=O)c1cc(N)cc(N)c1 | CP003429910944 | -12.85 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCN(CCNC(=O)c1cc(O)no1)C(=O)c1cc(F)cc(F)c1 | CP003463434209 | -12.6 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CN(C)C(=O)c1cccc(CO)c1)NC(=O)c1cc(O)no1 | CP003396275702 | -12.47 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(F)c(C(=O)N(C)C(C)CNC(=O)c2cc(O)no2)c1N | CP003102584151 | -12.45 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CN(CCN(C)C(=O)c1cc(Cl)ccc1F)C(=O)c1cc(O)no1 | CP003438776203 | -12.43 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)N(CCN(C)C(=O)c1ccc(CC#N)cc1)C(=O)c1cc(O)no1 | CP001632921500 | -12.43 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CN(C)C(=O)c1ccc(Cl)cc1Cl)NC(=O)c1cc(O)no1 | CP003396275135 | -12.34 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1c(N)cc(F)cc1Cl)NC(=O)c1cc(O)no1 | CP001987437288 | -12.34 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
C[C@H](CNC(=O)c1ccno1)NC(=O)c1cc(F)c(O)c(Cl)c1 | CP003502559937 | -12.24 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCC(CNC(=O)c1cc(O)no1)NC(=O)c1ccc(NC(N)=O)cc1 | CP002617649573 | -12.04 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CN(C)C(=O)c1ccc(Cl)c(O)c1)NC(=O)c1cc(O)no1 | CP003396275856 | -11.85 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cccc(Cl)c1Cl)C(=O)c1cc(O)no1 | CP003210548964 | -11.7 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1cnoc1C(=O)NCCNC(=O)c1cc(C(C)C)ccc1O | CP003258198069 | -11.54 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cccc(O)c1C(=O)N[C@H](C)CNC(=O)c1cc(C(C)C)no1 | CP002761104620 | -10.98 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)c1ccc(C(=O)NCCN(C)C(=O)c2cc(C(N)=O)no2)c(O)c1 | CP002107456811 | -10.26 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCN(CCNC(=O)c1ccc([S+](C)[O-])cc1)C(=O)c1cc(O)no1 | CP001636948594 | -10.23 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CN(C)C(=O)c1ccc(O)c(Cl)c1)NC(=O)c1cc(O)no1 | CP003396275665 | -9.97 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1c(O)cccc1O)NC(=O)c1ccno1 | CP003104504799 | -9.41 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1ccc(C)c(C(=O)NCCN(C)C(=O)c2cc(O)no2)c1N | CP003215718963 | -8.57 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCCC(CNC(=O)c1ccccc1O)NC(=O)c1cc(OCC)no1 | CP001986911306 | -8.24 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(CN(C)C(=O)c1cc(O)no1)NC(=O)c1cccc(F)c1O | CP003373630165 | -8.22 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cccc(C)c1NC(C)=O)C(=O)c1cc(O)no1 | CP001069753256 | -8.17 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCOc1cccc(C(=O)N(C)CC(C)NC(=O)c2cc(O)no2)c1 | CP002842462666 | -8.03 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COc1cc(C(=O)N[C@@H](C)CNC(=O)c2cc(F)ccc2O)on1 | CP003441936371 | -7.34 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1ccc(C(=O)NC[C@H](C)NC(=O)c2cc(COC)no2)c(O)c1 | CP002839803772 | -5.71 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(O)c(C(=O)NC(C)CN(C)C(=O)c2cc(O)no2)c1 | CP003373630142 | -1.54 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCCN(CCNC(=O)c1cc(O)no1)C(=O)c1c(F)ccc(O)c1F | CP002886772325 | 19.91 | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
COCCN(CCNC(=O)c1cc(COC)no1)C(=O)c1ccc(C)c(N)c1 | CP000580729761 | null | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(C(=O)N(C)CCNC(=O)c2cc(C(C)C)no2)cc1C(C)(C)C | CP001092416275 | null | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(C(=O)NCC(NC(=O)c2cc(O)no2)C(C)(C)C)c(N)c1C | CP001634897026 | null | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CC(C)c1cccc(C(=O)N(C)CCN(C)C(=O)c2cc(Cl)no2)c1N | CP002828524665 | null | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
Cc1ccc(C(=O)N(C)CCN(C)C(=O)c2cc(O)no2)c(N)c1C | CP003273995775 | null | O=C(NCCNC(=O)c1ccno1)c1ccccc1 |
CCc1noc(C)c1C(=O)NC1CN(Cc2ncccc2C)CC1(C)C | CP002345781809 | -34.31 | O=C(NC1CCN(Cc2ccccn2)C1)c1cnoc1 |
CCc1onc(C)c1C(=O)NC1CCN(Cc2ccc(F)cn2)C1 | CP002937073683 | -24.96 | O=C(NC1CCN(Cc2ccccn2)C1)c1cnoc1 |
CC1(C)C(NC(=O)[C@@H]2CC2(F)F)CCN1C(=O)c1ccc2c(c1)NCC2 | CP002588524370 | -23.22 | O=C(NC1CCN(C(=O)c2ccc3c(c2)NCC3)C1)C1CC1 |
CCC(=O)N1CCC(C2(CNC(=O)CCc3cnoc3)CCOCC2)CC1 | CP001784169367 | -20.54 | O=C(CCc1cnoc1)NCC1(C2CCNCC2)CCOCC1 |
Cn1nccc1C(O)C(=O)NCC1CC2CCC1N(C(=O)c1cc[nH]n1)C2 | CP001601857069 | -27.89 | O=C(Cc1ccn[nH]1)NCC1CC2CCC1N(C(=O)c1cc[nH]n1)C2 |
COc1nc(N2CCN(C(=O)C=Cc3c[nH]cn3)CCC2C)nc2ccccc12 | CP000291286644 | -32.83 | O=C(C=Cc1c[nH]cn1)N1CCCN(c2ncc3ccccc3n2)CC1 |
Cc1ccc(CC(=O)NC[C@@H]2CCCN2C(=O)[C@H](C)n2cnnn2)cc1Cl | CP001645609656 | -26.42 | O=C(Cc1ccccc1)NC[C@@H]1CCCN1C(=O)Cn1cnnn1 |
C[C@@H](C(=O)N1CCC[C@H]1CNC(=O)Cc1ccc(C(C)(C)C)cc1)n1cnnn1 | CP000118027800 | -24.07 | O=C(Cc1ccccc1)NC[C@@H]1CCCN1C(=O)Cn1cnnn1 |
C[C@@H](C(=O)N1C[C@@H](F)C[C@H]1CNC(=O)[C@H](O)c1ccccc1)n1cnnn1 | CP001649173564 | -22.49 | O=C(Cc1ccccc1)NC[C@@H]1CCCN1C(=O)Cn1cnnn1 |
C[C@@H](C(=O)N1CCC[C@H]1CN(C)C(=O)Cc1cccc(F)c1F)n1cnnn1 | CP000597934231 | -20.27 | O=C(Cc1ccccc1)NC[C@@H]1CCCN1C(=O)Cn1cnnn1 |
Cc1nnnn1CC(=O)N1CCC[C@H]1CN(C)C(=O)C(C)(C)c1ccccc1 | CP000597311698 | null | O=C(Cc1ccccc1)NC[C@@H]1CCCN1C(=O)Cn1cnnn1 |
CCOC(=O)c1cnc(N2CCC(N(CC)C(=O)C=CC3CCOC3)C2)s1 | CP001479569983 | -29.46 | O=C(C=CC1CCOC1)NC1CCN(c2nccs2)C1 |
CSc1cc(C(=O)N2C3CCC2CN(C(=O)C2CC4CCC2C4)C3)co1 | CP002943255110 | -24.77 | O=C(C1CC2CCC1C2)N1CC2CCC(C1)N2C(=O)c1ccoc1 |
Cc1nnc(CCC(=O)N2C3CCCC2CN(C(=O)C2CC2(C)C(C)C)C3)o1 | CP000864876251 | -20.86 | O=C(C1CC1)N1CC2CCCC(C1)N2C(=O)CCc1nnco1 |
COCc1nc(C(=O)NC2CCCC23CN(C(=O)CCn2cncn2)C3)co1 | CP000822935813 | -24.66 | O=C(NC1CCCC12CN(C(=O)CCn1cncn1)C2)c1cocn1 |
CN(CCCNC(=O)C1(C)CCC(=O)N1)C(=O)C1=Cc2cc(F)ccc2OC1 | CP001018374988 | -33.27 | O=C1CCC(C(=O)NCCCNC(=O)C2=Cc3ccccc3OC2)N1 |
CN(CCCNC(=O)C1=Cc2cc(F)ccc2OC1)C(=O)C1CCC(=O)N1C | CP001018521620 | -32.75 | O=C1CCC(C(=O)NCCCNC(=O)C2=Cc3ccccc3OC2)N1 |
C[C@@]1(C(=O)NCCCNC(=O)C2=Cc3cc(F)ccc3OC2)CCC(=O)N1 | CP002331255948 | -24.9 | O=C1CCC(C(=O)NCCCNC(=O)C2=Cc3ccccc3OC2)N1 |
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