smiles
stringlengths 6
106
| zincid
stringlengths 16
16
| tranche
stringclasses 354
values | score
float64 -68.88
71.7
|
|---|---|---|---|
O=S(=O)(NCCN1CC=CCC1)c1cnn[nH]1 | ZINCh500000064Xy | H17M000 | -28.8 |
N#C[C@]1(C(=O)N2CC[C@@H](C(=O)O)C2)CCCO1 | ZINCh500000c7wUL | H17M000 | -22.81 |
C=CCOCC(=O)N[C@H]1CCN(CC(=O)O)C1 | ZINCh500000kFVnU | H17M000 | -19.34 |
CO[C@@H](C)CNC(=O)N1CC[C@H](O)[C@@H]1C(=O)O | ZINCh500000eoBeF | H17M000 | -9.61 |
O=C(Cc1ccccc1)NOCc1nn[nH]n1 | ZINCh500000epGA9 | H17M000 | -28.15 |
C=CC(C)(C)NC(=O)[C@@H]1OCCO[C@@H]1C(=O)O | ZINCh500000c7pNZ | H17M000 | -15.17 |
C=C1C[C@@H]1C(=O)N[C@@H]1C[C@H](C(=O)O)S(=O)(=O)C1 | ZINCh500000c7pNk | H17M000 | -15.26 |
C[C@@H](O)CN(CC(=O)O)C(=O)c1csc(O)n1 | ZINCh500000c7ui0 | H17M000 | -25.15 |
C=C[C@@H]1C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)OC | ZINCh500000ene6B | H17M000 | -25.48 |
CC#CCNC(=O)[C@@H]1C[C@@H]2[C@H](C(=O)O)[C@@H]2CO1 | ZINCh500000kFVor | H17M000 | -18.34 |
O=C(COC1CC1)N[C@H](c1nn[nH]n1)C1CC1 | ZINCh500000epF9c | H17M000 | -24.39 |
C[C@@H](C(=O)NCCC1(C(=O)O)CC1)S(C)(=O)=O | ZINCh500000kFVOv | H17M000 | -12.87 |
C[C@H]1CCN(C(=O)CCC(=O)O)[C@H](C(N)=O)C1 | ZINCh500000c7vF6 | H17M000 | -14.78 |
CCC[C@H](C(=O)N1CC(OC)C1)c1nn[nH]n1 | ZINCh500000enDzD | H17M000 | -20.04 |
CCO[C@H](C)C(=O)NCCC(=O)NCC(=O)O | ZINCh500000cfBuV | H17M000 | -19.98 |
C[C@H](CO)C(=O)NCCCc1nnc(S)n1C | ZINCh500000cOJ4e | H17M000 | -31.09 |
C=COCCCNC(=O)C1(c2nn[nH]n2)CC1 | ZINCh500000endxx | H17M000 | -25.34 |
Cn1ncc(C(=O)O)c1C=NN1CCOCC1 | ZINCh500000c7wMO | H17M000 | -28.99 |
C=C[C@@H](O)C(=O)NC[C@@H]1CCC[C@@H](C(=O)O)O1 | ZINCh500000endXq | H17M000 | -20.12 |
CNC(=O)CCCNC(=O)[C@]1(C(=O)O)C[C@H]1C | ZINCh500000eobiA | H17M000 | -25.2 |
CCC[C@@](C)(O)CNC(=O)[C@H](C)c1nn[nH]n1 | ZINCh500000enDwK | H17M000 | -27.58 |
C[C@@H](NS(=O)(=O)c1nc[nH]n1)C(C)(C)C(=O)O | ZINCh500000c7uf8 | H17M000 | -22.7 |
C[C@@](CO)(CC(F)F)NC(=O)c1n[nH]c(O)n1 | ZINCh500000eoXj4 | H17M000 | -23.96 |
CCC[C@@](C)(CO)NC(=O)[C@@H](C)c1nn[nH]n1 | ZINCh500000enDtt | H17M000 | -19.02 |
Cn1nncc1CC(=O)NCC[C@@H](F)C(=O)O | ZINCh500000c7wQv | H17M000 | -26.96 |
Cn1nncc1CC(=O)N1CC=C[C@H]1C(=O)O | ZINCh500000c7wQs | H17M000 | -26.21 |
C[C@H](NC(=O)c1nc(=N)cc[nH]1)c1nn[nH]n1 | ZINCh500000cOJLZ | H17M000 | -24.24 |
Cc1ncc(CNC2CN(CC(=O)O)C2)n1C | ZINCh500000c7wqK | H17M000 | -31.11 |
COC[C@H](O)CN1CC[C@@](F)(c2nn[nH]n2)C1 | ZINCh500000eoxMA | H17M000 | -19.65 |
CCC[C@H](C(=O)Nn1ccnn1)c1nn[nH]n1 | ZINCh500000enDC9 | H17M000 | -24.22 |
CS(=O)(=O)CCC(=O)N[C@@H](CC(=O)O)C1CC1 | ZINCh500000cfCw3 | H17M000 | -17.16 |
CNC(=O)CCCNC(=O)c1c(O)noc1C | ZINCh500000eobiM | H17M000 | -20.77 |
C[C@@H](C(=O)O)c1cn(CC(=O)NCCF)nn1 | ZINCh500000kHhkS | H17M000 | -25.56 |
C[C@H](NCc1nc(O)[nH]c(=N)n1)c1nncs1 | ZINCh500000cOJRR | H17M000 | -22.9 |
COC[C@H](O)CONC(=O)C1(C(C)C)COC1 | ZINCh500000eoxUn | H17M000 | -14.31 |
C[C@H](NC(=O)C1(N)COC1)c1nn(C)cc1O | ZINCh500000cOJuB | H17M000 | -16.95 |
C[C@H]1CN(C)CCN1C(=O)c1nc(=O)n(C)[nH]1 | ZINCh500000ep76W | H17M000 | -20.74 |
C[C@@H]1C[C@H](C(=O)N(C)C2(C(=O)O)COC2)CO1 | ZINCh500000kFVQO | H17M000 | -16.6 |
CC(C)[C@@H]1CN(C(=O)c2n[nH]c(O)n2)CCO1 | ZINCh50000000CGe | H17M000 | -23.73 |
Cc1nc(CN[C@](C)(CO)C(=O)O)n(C)c1C | ZINCh500000c7wnb | H17M000 | -19.25 |
C[C@H](NC(=O)COCC(F)(F)F)c1nn[nH]n1 | ZINCh500000cOJwM | H17M000 | -22.63 |
C[C@H](NC(=O)Cn1ccnn1)[C@@H]1C[C@H]1C(=O)O | ZINCh500000cOJyt | H17M000 | -22.6 |
CCC[C@H](C)[C@@H](CO)NC(=O)Cc1nn[nH]n1 | ZINCh500000enDEq | H17M000 | -18.79 |
C[C@H](NC(=O)N1CCOC1=O)c1nc(=O)o[nH]1 | ZINCh500000cOJz5 | H17M000 | -22.93 |
C[C@@]1(C(=O)NNC(=O)c2cccnn2)C[C@H]1F | ZINCh500000eoYch | H17M000 | -27.79 |
CO[C@@H](CNS(=O)(=O)C[C@@H]1C[C@H]1CF)C(=O)O | ZINCh500000eoBJX | H17M000 | -30.83 |
Cc1nnc(CNC(=O)c2coc(O)n2)n1C | ZINCh500000epfKP | H17M000 | -28.71 |
C[C@H](CNC(=O)[C@](C)(O)[C@@H](C)O)[C@@H](F)C(=O)O | ZINCh500000c7v3C | H17M000 | -17.02 |
C[C@H]1CC(C(=O)N=c2[nH]n(C)c(=O)n2C)=NO1 | ZINCh500000cOKi4 | H17M000 | -31.24 |
CCC[C@H](CO)NS(=O)(=O)N=[S@](C)(=O)N(C)C | ZINCh500000enDJz | H17M000 | -12.88 |
C=C(CC(=O)NC[C@]1(C)COCCO1)C(=O)O | ZINCh500000c7pI1 | H17M000 | -21.06 |
Cc1nc(S(=O)(=O)N[C@@H](C(=O)O)[C@H](C)O)cs1 | ZINCh500000c7woo | H17M000 | -26.56 |
CC(C)S(=O)(=O)N1CCN(CCC(=O)O)CC1 | ZINCh500000kFVrn | H17M000 | -23.52 |
C[C@@]1(NC(=O)[C@H]2C[C@H]2C(=O)O)CCS(=O)(=O)C1 | ZINCh500000kFVRP | H17M000 | -20.81 |
C=C(CC(=O)N[C@@H](C)Cn1cncn1)C(=O)O | ZINCh500000c7pIq | H17M000 | -23.28 |
C[C@@]1(C(=O)NCC(=O)NS(C)(=O)=O)C=CCC1 | ZINCh500000eoY1c | H17M000 | -30.34 |
CCC[C@@H](NC(=O)C[C@@H]1COC[C@H]1O)C(=O)O | ZINCh500000enDh5 | H17M000 | -26.16 |
C[C@H](C(=O)O)C(=O)N1C[C@H](C(N)=O)C2(CC2)C1 | ZINCh500000kFVS1 | H17M000 | -22.14 |
CC(CO)(CO)CNC(=O)[C@@]1(Cl)C[C@H]1C(=O)O | ZINCh500000kFVrW | H17M000 | -23.3 |
CO[C@@H](CNS(=O)(=O)[C@H]1CCO[C@H]1C)C(=O)O | ZINCh500000eoBK3 | H17M000 | -27.07 |
CC1(CC(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2C(=O)O)CC1 | ZINCh500000enwGY | H17M000 | -13.15 |
C[C@H](C(=O)O)C1(NC(=O)Cn2cncn2)CC1 | ZINCh500000cfCWi | H17M000 | -30.75 |
O=S(=O)(N[C@@H]1COC[C@H]1O)c1ncc(Br)cn1 | ZINCh500000cP1yz | H17M000 | -20.96 |
CC[C@H](NC(=O)[C@H](N)Cc1cncs1)C(=O)O | ZINCh500000c7rJY | H17M000 | -25.78 |
O=C(O)COCC(=O)N1CCO[C@@H]2CCC[C@@H]21 | ZINCh500000epOsw | H17M000 | -16.66 |
C[C@@H]1CCC[C@]1(NC(=O)[C@@H]1CC(=O)N1)C(=O)O | ZINCh500000cfCKL | H17M000 | -21.91 |
CO[C@@H](CNC(=O)C[C@@H]1COC(=O)C1)C(=O)O | ZINCh500000cfCkL | H17M000 | -26.49 |
CS(=O)(=O)C[C@H](NC(=O)c1ccsc1)C(=O)O | ZINCh500000cfCwT | H17M000 | -21.55 |
CC1(C)[C@H](O)C[C@@]12NC(=O)C(F)(F)CNC2=O | ZINCh500000enwBP | H17M000 | -27.57 |
CN1C[C@H](NC(=O)c2ncc(O)cn2)CC1=O | ZINCh500000eo8AM | H17M000 | -33.29 |
CSSC[C@H](NC(=O)[C@H]1CC(=O)CO1)C(=O)O | ZINCh500000cfCAA | H17M000 | -28.22 |
CCS(=O)(=O)CCN1C[C@@H](C(=O)O)C[C@@H](O)C1 | ZINCh500000c7rjt | H17M000 | -20.73 |
CC[C@H](NC(=O)[C@@H](F)C(=O)O)[C@@H]1COCCO1 | ZINCh500000c7rJn | H17M000 | -25.79 |
CN(C(=O)COCCF)[C@]1(C(=O)O)CCOC1 | ZINCh500000enW2V | H17M000 | -17.57 |
CSCCC(=O)N[C@@H](CCOCCO)C(=O)O | ZINCh500000cfCxW | H17M000 | -14.16 |
CC[C@@H](NC(C)=O)C(=O)OCCc1nn[nH]n1 | ZINCh500000c7rur | H17M000 | -31.84 |
O=C(O)COCCNC(=O)[C@@H]1C[C@@H](O)[C@H](F)C1 | ZINCh500000epOtI | H17M000 | -23.05 |
CNC(=O)CN(C)CC1(c2nn[nH]n2)CCC1 | ZINCh500000eobyZ | H17M000 | -16.36 |
NC(=O)CONC(=O)[C@@](O)(C1CC1)C(F)(F)F | ZINCh500000epoMi | H17M000 | -14.3 |
C[C@H](C(=O)O)[C@@H](C)NC(=O)[C@H]1NC(=O)C[C@H]1C | ZINCh500000cfCXz | H17M000 | -21.73 |
C[C@H](CC(=O)O)N(C)C(=O)C[C@@H]1CCNC1=O | ZINCh500000cfCXZ | H17M000 | -20.62 |
CN(C)S(=O)(=O)NC(=O)C12COC(CF)(C1)C2 | ZINCh500000enZqU | H17M000 | -23 |
CN(Cc1cccnc1O)C1(C(=O)O)COC1 | ZINCh500000eo3ok | H17M000 | -18.4 |
CN(CCc1nn[nH]n1)C(=O)CC1(O)CCC1 | ZINCh500000eo2uM | H17M000 | -29.3 |
CO[C@@H]1CN(C(=O)c2cnncc2O)C[C@H]1F | ZINCh500000eoCDi | H17M000 | -24.32 |
CN(CCc1nn[nH]n1)C(=O)COC1CCC1 | ZINCh500000eo2uT | H17M000 | -23.11 |
CCOc1nc(NC(=O)c2n[nH]c(=N)s2)n[nH]1 | ZINCh500000c7riX | H17M000 | -25.79 |
CC[C@H](NC(=O)CNC(=O)[C@@H]1C[C@H]1C)C(=O)O | ZINCh500000c7rIT | H17M000 | -22.07 |
CSCCN(CC(=O)O)C(=O)[C@@H]1COC(=O)N1 | ZINCh500000cfCys | H17M000 | -29.11 |
CO[C@@H](C(=O)N[C@@H](CC(C)=O)C(=O)O)C1CC1 | ZINCh500000cfCjh | H17M000 | -16.55 |
CN(CCC(=O)O)C(=O)C1CCS(=O)(=O)CC1 | ZINCh500000c7scC | H17M000 | -17.1 |
N=[S@]1(=O)CCC[C@H]1C(=O)NCc1cc(O)n[nH]1 | ZINCh500000epnkZ | H17M000 | -26.95 |
CSC[C@@H](NC(=O)[C@@H]1CCOC(=O)N1)C(=O)O | ZINCh500000cfCzw | H17M000 | -21.84 |
CNC(=O)[C@H](C)N1CCCC[C@@H]1c1nn[nH]n1 | ZINCh500000eocQ5 | H17M000 | -24.44 |
N=[S@@]1(=O)CCC[C@H]1C(=O)NCc1nc(=O)o[nH]1 | ZINCh500000epnk5 | H17M000 | -25.44 |
CNC(=O)[C@H](C)N1CCc2c(nn(C)c2O)C1 | ZINCh500000eocQD | H17M000 | -20.19 |
O=C(O)CCCNC(=O)N[C@@H]1COCC[C@H]1O | ZINCh500000epOoL | H17M000 | -25.5 |
CCn1nncc1CN(C)C1(C(=O)O)COC1 | ZINCh500000enVGs | H17M000 | -21.24 |
O=C(N[C@H](CF)C(=O)O)c1cnnn1C1CC1 | ZINCh500000epNjg | H17M000 | -28.46 |
CO[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H]2C[C@H]2C#N)C1 | ZINCh500000eoDNu | H17M000 | -23.49 |
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