smiles
stringlengths 6
106
| zincid
stringlengths 16
16
| tranche
stringclasses 355
values | score
float64 -83.25
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 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.