smiles
stringlengths 6
106
| zincid
stringlengths 16
16
| tranche
stringclasses 354
values | score
float64 -68.88
71.7
|
|---|---|---|---|
COCC[C@H](NC(=O)[C@H](C)OCOC)C(=O)O | ZINCh500000cfC7f | H17M000 | -17.01 |
CC[C@H](C(=O)O)N(CC)C(=O)[C@H]1COC(=O)N1 | ZINCh500000cfBC8 | H17M000 | -15.84 |
Cc1nnnn1CC(=O)N1CC[C@@]1(C)C(=O)O | ZINCh500000cfDjU | H17M000 | -22.86 |
C#C[C@H](C)NC(=O)c1n[nH]cc1-c1nn[nH]n1 | ZINCh500000en6Xo | H17M000 | -28.95 |
Cc1noc(C)c1C(=O)N[C@H](CCO)C(=O)O | ZINCh500000cfDk0 | H17M000 | -24.13 |
CC(C)SCC(=O)N1CC(=O)NC[C@H]1C(=O)O | ZINCh500000cfBbn | H17M000 | -21.96 |
CP(C)(=O)[C@@H](O)C(=O)N1CCOC[C@@H]1CCO | ZINCh500000eoHuW | H17M000 | -25.89 |
CC(C)[C@H](CO)ONC(=O)[C@H]1OCCO[C@H]1C | ZINCh500000ensuR | H17M000 | -17.53 |
CP(C)(=O)[C@@H](O)C(=O)N1CCc2nn[nH]c2C1 | ZINCh500000eoHvh | H17M000 | -26.32 |
O=C(c1coc(O)n1)N1CCO[C@@H](CCO)C1 | ZINCh500000epQNy | H17M000 | -26.24 |
CC[C@H](O)CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1 | ZINCh500000enSTB | H17M000 | -19.94 |
CP(C)(=O)[C@@H](O)C(=O)N1C[C@@H]2OC(=O)O[C@@H]2C1 | ZINCh500000eoHvn | H17M000 | -21.22 |
CC[C@H](O)CN1CCO[C@@](C)(c2nn[nH]n2)C1 | ZINCh500000enSRK | H17M000 | -16.12 |
Oc1nnc(N2CCO[C@@H](CCF)C2)c(O)n1 | ZINCh500000cP2do | H17M000 | -26.51 |
Cn1cc(CC(=O)NCC[C@@H](F)C(=O)O)nn1 | ZINCh500000cfDmB | H17M000 | -28.14 |
CCN(CC(N)=O)Cc1cnc(C(=O)O)cn1 | ZINCh500000c7r4a | H17M000 | -18.93 |
CN(Cc1nc(O)n[nH]1)C(=O)c1c[nH]nc1F | ZINCh500000c7sqI | H17M000 | -21.15 |
CC(C)(O)CCNC(=O)NC1(C(=O)O)COC1 | ZINCh500000cfB84 | H17M000 | -17.2 |
CC[C@H](C[C@@H](C)CO)NC(=O)Cc1nn[nH]n1 | ZINCh500000enSkt | H17M000 | -16.34 |
C[C@H]1C(=O)N(C)CCN1C(=O)[C@@H]1C[C@H]1C(=O)O | ZINCh500000ep5ww | H17M000 | -16.14 |
O=C(NOCCO)c1cscc1-c1nn[nH]n1 | ZINCh500000epLLW | H17M000 | -22.52 |
O=C(NOCCO)c1cc2cncn2c(O)n1 | ZINCh500000epLLO | H17M000 | -32.05 |
CC[C@H](NS(=O)(=O)[C@H]1COC[C@H]1F)C(=O)OC | ZINCh500000enSJ7 | H17M000 | -16.89 |
CC(C)[C@H](O)C(=O)NCCCCc1nn[nH]n1 | ZINCh500000ensIA | H17M000 | -24.89 |
COCCC1(C(=O)N[C@@H](C(=O)O)[C@H](C)O)CC1 | ZINCh500000c7sQW | H17M000 | -11.39 |
CC[C@H](COC)C(=O)NNC(=O)c1cnsn1 | ZINCh500000enSey | H17M000 | -26.75 |
CP(C)(=O)[C@H](O)C(=O)NCCNC(=O)C(F)F | ZINCh500000eoHzn | H17M000 | -21.26 |
O=C(c1ncc(O)cn1)N1C[C@@H]2C[C@]2(CO)C1 | ZINCh500000epQT0 | H17M000 | -25.72 |
Cn1nc(Br)cc1C(=O)NC1(C(=O)O)COC1 | ZINCh500000cfDoY | H17M000 | -24.42 |
O=C(NOC1CCCC1)[C@H]1C[C@H](O)[C@H](O)CO1 | ZINCh500000epLIf | H17M000 | -22.47 |
CC(C)[C@@](C)(NC(=O)[C@@H](O)P(C)(C)=O)C(N)=O | ZINCh500000ensan | H17M000 | -24.01 |
C[C@H](C(=O)O)C(=O)NCC1(F)COCCOC1 | ZINCh500000c7uV9 | H17M000 | -20.74 |
C[C@H](O)COC1CN(C(=O)c2coc(O)n2)C1 | ZINCh500000ep4J5 | H17M000 | -27.46 |
C[C@H](O)COC1CN(C(=O)NCCC(=O)O)C1 | ZINCh500000ep4HN | H17M000 | -30.14 |
COC(=O)NC(C)(C)C(=O)NO[C@H]1CCOC1 | ZINCh500000eoiDx | H17M000 | -27.27 |
CN1C(=O)CC[C@@H]1CC(=O)Nc1nc(=O)o[nH]1 | ZINCh500000c7ss3 | H17M000 | -30.45 |
C[C@H](C(=O)O)C(=O)N1CCNC(=O)[C@H]1C1CC1 | ZINCh500000c7uUV | H17M000 | -17.71 |
O=C(O)CC(=O)NC[C@H]1CCn2cnnc2C1 | ZINCh500000cP0cI | H17M000 | -25.8 |
O=C(O)C=CCNC(=O)CCCn1ccnn1 | ZINCh500000cfDPs | H17M000 | -23.56 |
C#CCO[C@@H](C)C(=O)N=c1cnn(COC)[nH]1 | ZINCh500000en4hw | H17M000 | -25.86 |
CC[C@H](CO)CNC(=O)C1(c2nn[nH]n2)CC1 | ZINCh500000enS4U | H17M000 | -28.05 |
CC(=O)N1CC(C(=O)N(CC(=O)O)C2CC2)C1 | ZINCh500000cfB1h | H17M000 | -23.65 |
CS(=O)(=O)NC(=O)CCNCc1ncc(Br)[nH]1 | ZINCh500000eoIqW | H17M000 | -27.95 |
CC(C)[C@@H]1C[C@@]12NC(=O)[C@H](CC(=O)O)NC2=O | ZINCh500000ens1X | H17M000 | -25.43 |
CN1N=C[C@H](CC(=O)N2C[C@@H]3C[C@H](C2)O3)C1=O | ZINCh500000eo8P3 | H17M000 | -26.78 |
CCc1ncc(C(=O)N[C@H](C)c2nn[nH]n2)[nH]1 | ZINCh500000cOvzm | H17M000 | -32.06 |
CS(=O)(=O)NC(=O)CNC(=O)[C@@H]1CC2CC1C2 | ZINCh500000eoIrT | H17M000 | -27.6 |
O=C(O)CC1(NC(=O)CN2CCCC2=O)CC1 | ZINCh500000cfDQu | H17M000 | -22.25 |
C1CCN(Cc2nn[nH]n2)[C@@H](C2OCCO2)C1 | ZINCh500000en7Ic | H17M000 | -25.83 |
Cn1ncc(I)c1C(=O)NCC[C@H](O)C(=O)O | ZINCh500000cfDqW | H17M000 | -34.44 |
COCCCONC(=O)[C@@H](O)c1cncn1C | ZINCh50000002LdN | H17M000 | -29.66 |
CC[C@H](CCO)NC(=O)C[C@H]1C=NN(C)C1=O | ZINCh500000enRSW | H17M000 | -24.26 |
COCCOCCONC(=O)Cc1ncc[nH]1 | ZINCh50000002P9f | H17M000 | -19.99 |
COCCN(C(=O)[C@H](F)C(=O)O)[C@@H]1CCOC1 | ZINCh500000c7sU5 | H17M000 | -19.84 |
O=C(NC[C@H]1[C@@H](C(=O)O)C1(F)F)[C@@H](O)C1CC1 | ZINCh500000epLcG | H17M000 | -18.87 |
N#CCONC(=O)[C@H]1NC(=O)C[C@@H]1C(F)(F)F | ZINCh500000eplC6 | H17M000 | -24.33 |
CS[C@H](C)C(=O)N[C@H](CCOCCO)C(=O)O | ZINCh500000cfCB8 | H17M000 | -21.15 |
CC#CC[C@@H](NC(=O)[C@H](C)OCOC)C(=O)O | ZINCh500000cfAYd | H17M000 | -17.89 |
CC(C)[C@H](O)C(=O)N[C@@H](C(=O)O)C1(O)CCC1 | ZINCh500000c7qyU | H17M000 | -17.17 |
CS(C)(=O)=NS(=O)(=O)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)O | ZINCh500000eoJ4N | H17M000 | -26.8 |
C[C@H](NC(=O)c1nc(=O)n(C)[nH]1)C(C)(C)CO | ZINCh500000ep3tF | H17M000 | -25.13 |
C=C[C@H](NC(=O)C[C@H]1C=CS(=O)(=O)C1)C(=O)O | ZINCh500000cfAWX | H17M000 | -24.03 |
O=C(NC[C@H]1CCO[C@H]1C(=O)O)[C@H]1CCOC1 | ZINCh500000epL1O | H17M000 | -19.66 |
CC(C)[C@@H](O)C(=O)NCC(C)(C)c1nn[nH]n1 | ZINCh500000enrNi | H17M000 | -22.56 |
NC(=O)c1nnc(NC(=O)[C@@H]2CC[C@@H](O)C2)s1 | ZINCh500000eprbC | H17M000 | -32.19 |
COC(=O)[C@@H](C)N1CC[C@](C)(c2nn[nH]n2)C1 | ZINCh500000eoj7C | H17M000 | -23.53 |
CN1N=C[C@H](CC(=O)N=c2cccn[nH]2)C1=O | ZINCh500000eo8Ph | H17M000 | -22.99 |
C#C[C@H]1C[C@H]1C(=O)N1CCO[C@@H](C)[C@@H]1C(=O)O | ZINCh500000en7o4 | H17M000 | -13.55 |
CC(C)[C@@H](NC(=O)[C@H](O)C1CC1)c1nn[nH]n1 | ZINCh500000enrHQ | H17M000 | -24.18 |
O=C(O)CCc1cn(C[C@H]2COCCO2)nn1 | ZINCh500000cfDTC | H17M000 | -27.29 |
N[C@]1(C(=O)NS(=O)(=O)CC2CC2)CC[C@H](O)C1 | ZINCh500000epBwC | H17M000 | -19.84 |
O=C(O)CN(C(=O)C[C@H]1CCNC1=O)C1CC1 | ZINCh500000cfDTN | H17M000 | -15.29 |
CC[C@H](C(=O)NC[C@@H](F)COC)c1nn[nH]n1 | ZINCh500000enRfN | H17M000 | -21.85 |
CSC=CC(=O)N1CC[C@](O)(C(=O)O)[C@@H](O)C1 | ZINCh500000eoJcv | H17M000 | -20.75 |
COC(=O)[C@@H](C1CC1)S(=O)(=O)N[C@H]1CCC1=O | ZINCh500000eojcw | H17M000 | -20.05 |
C=C(Br)CN1CC(=O)N(CC(=O)NOC)C1=O | ZINCh500000en7R9 | H17M000 | -17.81 |
CC[C@@H](C)[C@H](O)CC(=O)NCc1nc(O)n[nH]1 | ZINCh500000c7ro6 | H17M000 | -23.83 |
CCc1cc(C(=O)NC[C@H](O)C(=O)O)nn1C | ZINCh500000c7rQ9 | H17M000 | -22.55 |
CCC[C@@H](O)CN(C)C(=O)[C@@H](O)CCC(=O)O | ZINCh500000c7qX4 | H17M000 | -25.62 |
Cc1ccoc1CN1C[C@@H](O)[C@@H](O)[C@@H]1C(=O)O | ZINCh500000epdFl | H17M000 | -21.77 |
CCc1cc(CNCC(=O)NS(C)(=O)=O)on1 | ZINCh500000cOvhj | H17M000 | -24.59 |
Cn1nnnc1S(=O)(=O)NC1(CCF)CCC1 | ZINCh500000epkwE | H17M000 | -29.23 |
C=CCCOCC(=O)N(CCO)CCC(=O)O | ZINCh500000cfARd | H17M000 | -19.48 |
CC[C@H](C)ONC(=O)C(=O)N[C@@H]1COC[C@H]1F | ZINCh500000enRCh | H17M000 | -24.83 |
C[C@@H]1CN([C@H](CCO)C(=O)O)CCS(=O)(=O)C1 | ZINCh500000c7uz5 | H17M000 | -24.43 |
CCC[C@@H](C(=O)O)S(=O)(=O)NCC[S@](=O)CC | ZINCh500000c7qW2 | H17M000 | -19.84 |
C=C=CC(=O)N[C@@H](Cc1cnn(C)c1)C(=O)O | ZINCh500000cfAPw | H17M000 | -27.79 |
COCCSCC(=O)N[C@@H](C(=O)O)C1COC1 | ZINCh500000c7sYL | H17M000 | -15.03 |
C[C@H](NC(=O)[C@@H](O)C1CCCC1)[C@H](O)C(=O)O | ZINCh500000c7vge | H17M000 | -25.98 |
C[C@]1(C(N)=O)CCN(C(=O)[C@@H]2C[C@H]2C(=O)O)C1 | ZINCh500000epaTY | H17M000 | -24.91 |
COCCSCC(=O)N[C@H](C(=O)O)[C@@H](C)CO | ZINCh500000c7sYS | H17M000 | -19.31 |
Cn1nncc1NC(=O)C(C)(C)c1nn[nH]n1 | ZINCh500000epko7 | H17M000 | -27.83 |
Cn1nncc1CNC(=O)[C@H]1C=C[C@H]1C(=O)O | ZINCh500000epkm4 | H17M000 | -27.88 |
O=C(O)CNC(=O)CNC(=O)[C@@H](F)CC1CC1 | ZINCh500000cfDWE | H17M000 | -19.44 |
C/C(=C\C(=O)O)CNC(=O)[C@H]1NC(=O)C[C@H]1C | ZINCh500000cfAMX | H17M000 | -23.82 |
C[C@@H]1CCN(CCS(=O)(=O)CC(=O)O)[C@H]1CO | ZINCh500000c7utk | H17M000 | -17.87 |
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-])C(=O)O | ZINCh500000eoK7C | H17M000 | -26.64 |
Cn1nncc1CCNS(=O)(=O)c1ccns1 | ZINCh500000epkk4 | H17M000 | -32.03 |
O=C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)N1 | ZINCh500000epSDv | H17M000 | -26.08 |
COCC[C@@H](C)S(=O)(=O)N[C@H](CO)CC(=O)O | ZINCh500000c7sZm | H17M000 | -14.23 |