Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
4369116
P30044
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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4D1P_5_k12
1
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64689
P0AEX9
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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4QSZ_2_k12
2
-5.5
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444205
Q15116
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7CU5_1_k12
0
-2.8
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176
P29476
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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156391
P9WMW9
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3R58_3_k12
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s1121
P30376
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O=C1NCNC2=CNNC12
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1I13_1_k12
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Q9Y6N9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4B1V_2_k12
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Q07889
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OCC(O)CO
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3FRG_1_k12
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753
475044
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6WHE_1_k12
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s641
P24530
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CC=CCCCCCCCC(=O)OC[C@H](O)CO
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5GLI_1_k12
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5280961
P9WJF1
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3KGU_1_k12
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174
P03452
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4HJH_2_k12
0
-2
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300574
P83793
[CH1][Branch2][Ring1][C][CH0][=CH1][CH1][=CH0][Branch1][Branch2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH3][CH1][=CH1][Ring1][O][NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][#Branch1][H]
CCN(CC)c1ccc(C2NC(=O)c3ccccc3N2)cc1
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5NWD_1_k12
1
-11.2
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64960
P0DTC1
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1TJ4_1_k12
2
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2AUW_1_k12
0
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8117
Q8CDM1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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TVQWLLDNYETAEGVSLPRSTLYNHYLLHSQEQKLEPVNAASFGKLIRSVFMGLRTRRLGTRGNSKYHYYGLRIKA
1DP7_2_k12
0
-2.9
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174
P9WIM3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VPFDSELGLQFTELGPDGARAQLDVRPKLLQLTGVVHGGVYCAMIESIASMAAFAWLNSEGGSVVGVNNNTDFVRSISSGMVYGTAEPLHRGRRQQLWLVTITDDTDRVVARGQVRLQNLEARPVPFDSELGLQFTELGPDGARAQLDVRPKLLQLTGVVHGGVYCAMIESIASMAAFAWLNSEGGSVVGVNNNTDFVRSISSGMVYGTAEPLHRGRRQQLWLVTITDDTDRVVARGQVRLQNLEARP
3S4K_1_k12
0
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753
Q3JLL8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3UL5_1_k12
0
-3
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753
P12497
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdCaLaKwLdNdLdLpDnHfViFfArNhPqFeMeNaAdAaGpVaLqCaSaTdEpEvDsLvRvCqMrTlApSfSnSgGrAeLyVeShKhSaCaTfSaAaPaRaDqGfNdPdEpPpRaYwMdAaFdPvLfGfSiIwNgSrMrGrLrPgNhLhGhFlDvFvYvLlKcYcAlSqDpLnHdDdYvSvKrKhPaLyFeLySeIySdGyLqSeVlEvErNlVlAvMrVlRlRvLsAqPvVsAcQvEvKrGvVhLaLyEeLyNeLqSqChPhNhVdPpGpKdPhQgVrAlYvDpFlEvAsMvRlTvYsLqQvQsVsScLvAsYrGvLa...
MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W2U_2_k12
0
-2.3
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753
P0AC23
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdLdSdApEvQlIvAvVlLlQvEvQvGvSfEdLqRdDpEqGaWtEkFdGkMdSfSpKcVqLqFaGnNpNhLqDqRdLgNdPvDvSnRlNvTvLlTlKvIsAlRvAsLnLvAvVrDpIlDqKaVkReLkEeGfHeTaDaNpYpGdDdEqGvYvNqQqKvLsSrEqRsRnAsEvSsVsAlAvVsFsRvEvAsGpMrPdAnAvNrIyEhVtRgGyLdGyMnSpKdPfVpAaDdNnKpTdRpAvGrRrSrEsNrRgRiVmAmIiIhVrPgApEd
GLSAEQIAVLQEQGSELRDEGWEFGMSSKVLFGNNLDRLNPDSRNTLTKIARALLAVDIDKVRLEGHTDNYGDEGYNQKLSERRAESVAAVFREAGMPAANIEVRGLGMSKPVADNKTRAGRSENRRVAIIVPAE
6IKJ_1_k12
0
-2.6
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753
Q8I566
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdMlElGpIqLvDdFpSpNdDdLhDdIlAvLsLvDlQvVlVqScTcFqYvQpGnSdGdVpQsQnKvQvAsQvEvInLlTvKsFqQlDpNpPlDcAnWlQvKcAlDlQvIcLlQpFpShTpNdPlQsSsKnFlIsAnLlSvIsLlDlKlLcIlTqRfKpWqKvLvLdPdNpDvHvRlIvGvIvRlNpFsVlVvGvMsIlIvSvMqClQvDdDpEvVsFlKpTpQrKvNvLsInNlKsSsDlLlTsLnVlQsIsLcKlQvEqWpPpQvNnWpPvEcFvIlPvEvLlIlGvSvSlSvSvSdVvNsVsCvElNsNsMlIsVsLl...
SMEGILDFSNDLDIALLDQVVSTFYQGSGVQQKQAQEILTKFQDNPDAWQKADQILQFSTNPQSKFIALSILDKLITRKWKLLPNDHRIGIRNFVVGMIISMCQDDEVFKTQKNLINKSDLTLVQILKQEWPQNWPEFIPELIGSSSSSVNVCENNMIVLKLLSEEVFDFSAEQMTQAKALHLKNSMSKEFEQIFKLCFQVLEQGSSSSLIVATLESLLRYLHWIPYRYIYETNILELLSTKFMTSPDTRAITLKCLTEVSNLKIPQDNDLIKRQTVLFFQNTLQQIATSVMPVTADLKATYANANGNDQSFLQDLAMFL...
5DHA_1_k12
0
-3.3
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5274979
P9WGR1
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CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
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2B37_2_k12
2
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s617
P12833
[OH0][Branch2][Ring1][#C][CH0][=CH0][Branch1][Ring1][CH2][CH3][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring1][=N][NH0][Branch1][C][H][H][CH2][CH2][CH2][OH0][CH0][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][N]
CCC1=C(OCCCOc2ccccc2CCC(=O)O)C(N)NC(N)N1
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7TJ3_4_k12
1
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867
Q3HVN1
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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4W5U_1_k12
0
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s581
G3XD01
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3MQH_2_k12
1
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6665
Q91MA7
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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7V3Z_1_k12
1
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76871951
P0DO65
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5OC0_2_k12
0
-3.8
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445184
P61628
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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1REM_1_k12
0
-4.6
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1150
P33247
[CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#C][Ring1][=Branch1]
NCCc1c[nH]c2ccccc12
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4GE1_1_k12
2
-6.6
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119411
P9WQD9
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5W2P_4_k12
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311
Q0JHF8
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5OEY_1_k12
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8117
Q9ZAE8
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OCCOCCO
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8SHH_2_k12
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23644574
Q6FLB1
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2R2G_2_k12
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8117
P00760
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6O0P_1_k12
0
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s5
P56817
[OH0][=P@@][Branch1][O][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][OH0][H][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
C[C@@H](CO)CCC[P@](=O)(O)OP(=O)(O)O
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4N7U_1_k12
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Q9U8Q4
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174
P13835
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8HRT_3_k12
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s412
P63086
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3QYZ_3_k12
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7EAS_1_k12
0
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s525
P43529
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Cc1ccc(C2=CNC3=C(N[C@H](CO)CC4=CC=CNC4)NC=CN23)cc1
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6NFA_1_k12
1
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s536
P40231
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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6O6Q_2_k12
2
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753
P29976
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6P0I_2_k12
0
-3.2
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s579
P53634
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CC=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)C(OC)=C(OC)C1=O
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGINGFSTLLGWFGNAQLGPIYLGSLGVLSLFSGLMWFFTIGIW...
1L9J_1_k12
1
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174
A2RJT9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EVQLVESGGGLVQPGGSLRLSCAASGFTFDDYSMNWVRQAPGKGLEWVSYISSDADTIYYADSVKGRFTISRDNAKNSLYLQMNSLRAEDTAVYYCAREAGGVLGRVDFQHWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK
8TBQ_2_k12
0
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439353
P51570
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
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AALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGAASLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVS...
7RCM_1_k12
2
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445184
P28314
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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SVTCPGGQSTSNSQCCVWFDVLDDLQTNFYQGSKCESPVRKILRIVFHDAIGFSPALTAAGQFGGGGADGSIIAHSNIELAFPANGGLTDTVEALRAVGINHGVSFGDLIQFATAVGMSNCPGSPRLEFLTGRSNSSQPSPPSLIPGPGNTVTAILDRMGDAGFSPDEVVDLLAAHSLASQEGLNSAIFRSPLDSTPQVFDTQFYIETLLKGTTQPGPSLGFAEELSPFPGEFRMRSDALLARDSRTACRWQSMTSSNEVMGQRYRAAMAKMSVLGFDRNALTDCSDVIPSAVSNNAAPVIPGGLTVDDIEVSCPSEPFP...
1H3J_1_k12
0
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753
P03366
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5UO1_1_k12
0
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8172
Q9H2K2
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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RNVDAILEPYKTENARLVKENNEMHLGLLKLREEKDRISRELKAYIRKLDHETSDLKFLNNQYVQKVRSLEKDSNGKTERILNVDAILEPYKTENARLVKENNEMHLGLLKLREEKDRISRELKAYIRKLDHETSDLKFLNNQYVQKVRSLEKDSNGKTERI
7BJI_3_k12
0
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90655273
P39900
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OS(O)(O)CCN1CCOCC1
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1O0R_2_k12
0
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284
P30376
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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7RE7_1_k12
0
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753
Q5Y808
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3MJE_2_k12
0
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s699
P31749
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NC1=C2NCN([C@@H]3O[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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LKVEKFATANRGNGLRAVTPLRPGELLFRSDPLAYTVCKGSRGVVCDRCLLGKEKLMRCSQCRVAKYCSAKCQKKAWPDHKRECKCLKSCKPRYPPDSVRLLGRVVFKLMDGAPSESEKLYSFYDLESNINKLTEDKKEGLRQLVMTFQHFMREEIQDASQLPPAFDLFEAFAKVICNSFTICNAEMQEVGVGLYPSISLLNHSCDPNCSIVFNGPHLLLRAVRDIEVGEELTICYLDMLMTSEERRKQLRDQYCFECDCFRCQTQDKDADMLTGDEQVWKEVQESLKKIEELKAHWKWEQVLAMCQAIISSNSERLPDI...
3RU0_1_k12
1
-8.7
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s2
P00632
[NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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6DB0_1_k12
0
-3.4
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753
Q07412
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2VFE_2_k12
0
-3.8
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3CLR_2_k12
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5288834
Q9SAA9
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5G3E_1_k12
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7249
Q05603
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Branch1][C][CH3][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch2]
Cc1ccc(O)cc1C
LdHvAvLlLlRvDlIqPdAfPfDaAvEvAlMlAvRvTlQqQvHlIlDqGfLfLdKdPhPgGcSvLvGpRvLlEsTvLlAfVsQlLqAlGrMqPvGlLvNpGsTgPqQdVfGwEaKeAeVeLeVaMeCaAaDeHaGqVqWvDvElGvVlAfVdSdPdKqIcVvTsAvIvQvAlAlNvMlTqRvGqTpTdGlVqCsVvLlAlAvQvAlGrAhKyVyHaVaIaDyVqGaIdDqAdEpPdIhPpGrVhVhNyMnRhVpAyRnGhCfGyNnIlAlVaGwPwArMaSdRlLvQsAlEvAvLlLlLvEvVlSlRvYvTqClDvLvAs...
LHALLRDIPAPDAEAMARTQQHIDGLLKPPGSLGRLETLAVQLAGMPGLNGTPQVGEKAVLVMCADHGVWDEGVAVSPKIVTAIQAANMTRGTTGVCVLAAQAGAKVHVIDVGIDAEPIPGVVNMRVARGCGNIAVGPAMSRLQAEALLLEVSRYTCDLAQRGVTLFGVGELGMANTTPAAAMVSVFTGSDAKEVVGIGANLPPSRIDNKVDVVRRAIAINQPNPRDGIDVLSKVGGFDLVGMTGVMLGAARCGLPVLLDGFLSYSAALAACQIAPAVRPYLIPSHFSAEKGARIALAHLSMEPYLHMAMRLGEGSGAAL...
1L5O_1_k12
2
-5.1
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s2
P31947
[NH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][CH0][=CH0][Branch1][O][CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH1][Ring2][Ring1][Ring1][CH3]
COc1ccc2c(c1)N(c1ccc(C)cc1)C(C)N2
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MGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWTAGSIPGRRS
7O59_2_k12
2
-6.5
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s730
O55173
[NH0][Branch1][C][H][Branch2][Ring1][Ring2][CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][#Branch1][SH0][Ring1][O][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][SH0][Ring1][=Branch2]
O=S(=O)(NC1Nc2ccc(Cl)cc2S1)c1cc2ccccc2s1
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PPQPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
4RQV_2_k12
1
-8.8
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753
Q1CVJ4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5OWF_4_k12
0
-3.4
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753
242561
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4DF9_1_k12
0
-3.1
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753
Q6DHI5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GHMNAYLSDQPVRLSPLRDEQGNQPRFGLLLEPGRPGMHVGELPAQWLKGLARSHHLLLLRGFAAFADAESLTRYCHDFGEVMLWPFGAVLELVEQEGAEHIFANNYVPLHWDGMYLETVPEFQVFHCVDAPGDSDGGRTTFSSTPAALQLADSSELELWRRASGRYQRSSRSAAPIVERHPRREFPILRFCEPPFHYDGIAPEQRGELLASLRRCLYHPQAHYAHRWRSDDLVIADNLTLLHGREAFAHRAPRHLRRVHIHAEPALRNPHLQR
4YLM_1_k12
0
-2.8
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174
Q04609
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4NMA_1_k12
0
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225936
P00953
[CH3][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)[C@@H](C)O
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4CIS_1_k12
0
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444205
A2SXS5
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2F7O_2_k12
0
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166175718
P06276
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7WZV_2_k12
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174
P00918
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DAV_3_k12
0
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64960
Q9H7Z6
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4NDZ_2_k12
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428
O32323
[CH2][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][NH0][Branch1][C][H][H]
NCCCN
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4XQC_2_k12
0
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s168
P42212
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O[C@H]1[C@@H](Cl)[C@@H](NCCN2CCOCC2)[C@@H](O)[C@H]2NCCC[C@@H]12
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4LMT_1_k12
2
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8200
P0C0Y9
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4O8A_2_k12
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s589
Q92876
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6B3H_1_k12
1
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8117
Q05097
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4CPB_1_k12
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6572510
O00418
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O=c1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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PWELTILHTNDVHSRLEQTSEDSSKCVDASRCMGGVARLFTKVQQIRRAEPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVEGLIEPLLKEAKFPILSANISASGPLASQISGLYLPYKVLPVGDEVVGIVGYTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLDSSIPEDPSIKADINKWRIKLDDYSTQELGKTIVY...
7PB5_2_k12
2
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753
P11172
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MAALTRNPQFQKLLEWHRANSANLKLRELFEADPERFNNFSLNLNTNHGHILVDYSKNLVSKEVMQMLVELAKSRGVEAARDNMFSGSKINYTEDRAVLHVALRNRSNTPIKVDGKDVMPEVNRVLDKMKSFCQRVRSGDWKGYTGKSITDIINIGIGGSDLGPLMVTEALKPYSKGGPRVWFVSNIDGTHIAKTLASLSPETSLFIIASKTFTTQETITNAETAKEWFLEAAKDPSAVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDHFEQLLSGAHWMDQHFLKTPLEKNAPVLL...
2CXT_1_k12
0
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s101
P11986
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1P1K_1_k12
1
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s217
Q8N6T7
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5AHS_3_k12
1
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s662
P68370
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N[C@@H]1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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REIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYSIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSLTVPELTQQMFDSKNMMAACDPRHGRYLTVAAVFRGRMSMKEVDEQ...
3HKC_2_k12
1
-9.2
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s595
F8W463
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3Q5R_1_k12
1
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8117
P0A2K1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3GVF_1_k12
0
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134780199
P35270
[C@H1][Branch2][Ring1][Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][Ring1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][H][H][OH0][H][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2...
CCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCCCC
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NILSKISSFIGKTFSLWAALFAAAAFFAPDTFKWAGPYIPWLLGIIMFGMGLTLKPSDFDILFKHPKVVIIGVIAQFAIMPATAWLLSKLLNLPAEIAVGVILVGCCPGGTASNVMTYLARGNVALSVAVTSVSTLISPLLTPAIFLMLAGEMLEIQAAGMLMSIVKMVLLPIVLGLIVHKVLGSKTEKLTDALPLVSVAAIVLIIGAVVGASKGKIMESGLLIFAVVVLHNGIGYLLGFFAAKWTGLPYDAQKTLTIEVGMQNSGLAAALAAAHFAAAPVVAVPGALFSVWHNISGSLLATYWAAKA
3ZUY_3_k12
2
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445395
Q9BRQ3
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5YAK_2_k12
1
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447053
Q12451
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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7D9Q_2_k12
0
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974
P30901
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
NC(=O)C(=O)O
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2DLD_2_k12
0
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753
Q3YV62
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2AAM_1_k12
0
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s883
P40110
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5EES_2_k12
1
-9.6
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176
O75832
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4KNN_1_k12
0
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174
P85108
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8OJU_2_k12
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90655273
Q9H930
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53359
P80276
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1AH3_1_k12
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1U4M_3_k12
0
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107689
868104
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C[C@H](O)C(=O)O
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4QO8_4_k12
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A0A172J1V3
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P0A2C9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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