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
s387
P23160
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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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3RK0_1_k12
1
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90655273
P0ABN4
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OS(O)(O)CCN1CCOCC1
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4Y8H_2_k12
0
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446996
P24146
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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1LED_2_k12
0
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s293
Q9TTE5
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O=C1CC=C(c2[nH]oc3cc(=O)ccc2-3)C(=O)C1
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1U3Q_1_k12
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174
B3PC73
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5FZ4_1_k12
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90655273
P0CL77
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OS(O)(O)CCN1CCOCC1
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4FLW_2_k12
0
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174
O67610
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4PCL_1_k12
0
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880
Q3Z5M9
[CH0][Branch1][C][CH3][=Branch1][C][=OH0][CH1][=OH0]
CC(=O)C=O
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4D7Z_3_k12
0
-2.5
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s598
P00760
[CH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][=C][CH2][NH0][Branch1][C][H][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring2][Ring1][=Branch1]
NC(=[NH2+])c1ccc(CNOCC(=O)O)cc1
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3A82_1_k12
1
-7.1
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71616297
P29373
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Cn1cc(-c2ccccc2Oc2ccccc2)c2cc[nH]c2c1=O
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5UVY_1_k12
1
-8.5
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s747
Q5AJ71
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CC1=C(O)NC(=O)N([C@H]2C[C@H](NNN)[C@H](COP(=O)(O)O)O2)C1
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TGLFVTLEGPEGAGKSTNRDYLAERLRERGIEVQLTREPGGTPLAERIRELLLAPSDEPMAADTELLLMFAARAQHLAGVIRPALARGAVVLCDRFTDATYAYQGGGRGLPEARIAALESFVQGDLRPDLTLVFDLPVLDRFEQEDRRFFEAVRQTYLQRAAQAPERYQVLDAGLPLAEVQAGLDRLLPNLLERLN
4GMD_1_k12
1
-8.7
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176
P56817
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2EXV_1_k12
0
-2.5
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72193902
C0HLR9
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O=C(O)CNC(=O)c1cccc2c1OCO2
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4CHN_3_k12
1
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444205
P32951
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5T7J_1_k12
0
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s103
P48736
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1GL7_1_k12
1
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s122
P43788
[ClH0][CH0][=CH1][CH0][=CH0][Branch2][Ring2][C][NH0][Branch1][C][H][CH2][NH0][Branch2][Ring1][Ring2][CH2][CH0][=Branch1][C][=OH0][CH2][C@H1][NH0][Branch1][C][H][CH2][CH2][CH2][C@@H1][Ring1][#Branch1][OH0][H][CH0][Ring2][Ring1][Ring2][=OH0][CH1][=CH0][Ring2][Ring1][=Branch2][BrH0]
O=C(C[C@H]1NCCC[C@@H]1O)CN1CNc2cc(Br)c(Cl)cc2C1=O
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5XIP_1_k12
1
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7311729
P00918
[CH3][NH0][Branch1][C][H][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H]
CNC(N)=[NH2+]
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6C1M_3_k12
0
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s45
P00157
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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SASALACSAHALNLIEKRTLDHEEMKALNREVIEYFKEHVNPGFLEYRKSVTAGGDYGAVEWQAGSLNTLVDTQGQEFIDCLGGFGIFNVGHRNPVVVSAVQNQLAKQPLHSQELLDPLRAMLAKTLAALTPGKLKYSFFCNSGTESVEAALKLAKAYQSPRGKFTFIATSGAFHGKSLGALSATAKSTFRKPFMPLLPGFRHVPFGNIEAMRTALNECKKTGDDVAAVILEPIQGEGGVILPPPGYLTAVRKLCDEFGALMILDEVQTGMGRTGKMFACEHENVQPDILCLAKALGGGVMPIGATIATEEVFSVLFDNP...
4UOX_1_k12
1
-7.3
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753
B2KI64
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PVRLAPEREFIKSLMAIGKRLATLPTKEQKTQRLISELSLLNHKLPARVWLPTAGFDHHVVRVPHTQAVVLNSKDKAPYLIYVEVLECENFDTTSVPARIPEAVALKEPWQEKVRRIREGSPYGHLPNWRLLSVIVKCGDDLRQELLAFQVLKQLQSIWEQERVPLWIKPYKILVISADSGMIEPVVNAVSIHQVKKQSQLSLLDYFLQEHGSYTTEAFLSAQRNFVQSCAGYCLVCYLLQVKDRHNGNILLDAEGHIIHIDFGFILSSSPRNLGFETSAFKLTTEFVDVMGGLDGDMFNYYKMLMLQGLIAARKHMDKV...
8Q6F_2_k12
0
-3.8
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753
P16094
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI
3Q4P_1_k12
0
-3.4
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COc1cc(C=CC(=O)O)ccc1O
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1GKL_1_k12
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P28720
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3FG9_2_k12
0
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753
Q6IYF9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4RND_1_k12
0
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s487
Q6B0I6
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch1][=CH0][Ring1][O][OH0][H][NH0][Branch1][C][H][CH1][Branch2][Ring1][C][SH0][CH2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][C][CH3][=CH1][CH1][=CH1][Ring1][#Branch1][NH0][Ring2][Ring1][Ring2][H]
Cc1cccc(C(=O)CSC2NC3=C(O)NC(N)NC3N2)c1
MdTwVkAwYkIkAkIkGkSaNqLdAdSpPqLvEvQlVvNvAvAvLvKvAlLlGcDpIdPpEqSkHhIwLdTdVkSfSfFwYfRfTaPqPdLdGdPdQrDpQgPhDtYmLtNmAiAmVtAiLmEdTgSpLdAdPpEvEsLvLvNvHsTvQvRvIsEqLvQvQqGpRfVdRdKdApEdRdWsGdPgRgTgLmDdLiDaItMqLaFtGhNqEdVaIdNdTdEpRvLdTgVpPnHpYpDcMqKlNpRdGpFsMnLlWpPnLvFcErIvAcPvEqLdVaFhPnDvGrEhMgLsRvQvIsLvHvTpRdAdFdDdKdLtNhKgWd
MTVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW
4M5K_1_k12
1
-9.2
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16830
P29473
[CH0][Branch1][=Branch2][CH1][=CH1][CH0][=Branch1][C][=OH0][OH0][CH3][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][S]
COC(=O)C=Cc1ccc(O)c(OC)c1
EdVdGfIqSdAfSpTfNwIdPpGpAqQrYpPqQtIqLdSpGlNrRwVtLkFhRkIdKaAaPqDpAfKpRwVkQwVkDqLwGvKhKiYdDtMwVdRaEdEpErGrSmWtAiIdTtTgDhPrIhVdEaGaFkHtYwYmSfImLaIgDvGhVrAtVdCeDdPpAgSgRdTwFfYqGaMpSqRhMtAtSgGmItEgIhPdEdEpGpVdDdYqYlNpLdKdNpVfPqHfGwQdIwRdQkIdRwYdFaSdDpVqTqKrAgWiRwRiAkFiVkYtTaPaArGcYqDvAvNpTvSvQdRaYaPfVeLeYeLeQeHeGaGpGrEhDfEq...
EVGISASTNIPGAQYPQILSGNRVLFRIKAPDAKRVQVDLGKKYDMVREEEGSWAITTDPIVEGFHYYSILIDGVAVCDPASRTFYGMSRMASGIEIPEEGVDYYNLKNVPHGQIRQIRYFSDVTKAWRRAFVYTPAGYDANTSQRYPVLYLQHGGGEDETGWPNQGKMDAIIDNLIAEGKAKPMIVVMDNGYAVDPSASFQNSALEKVFINEIIPLVDKEFRTIADRDHRAMAGLSMGGFQAFQIAMTNLDKFAYVGGFSGGGIDFSKMYNNVWSDVDTFNKRVKLIYLSIGTAEPTNMYQTVNNFHKEFEKAGIKHVY...
7B6B_2_k12
1
-7.1
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s65
Q643C8
[CH0][Branch2][Ring2][Ring1][NH0][Branch2][Ring1][=C][CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][C@@H1][NH0][Branch1][C][H][OH0][CH0][Branch1][=Branch2][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][=CH1][Ring1][#Branch2][=OH0][H][=CH1][CH1][=CH0][Branch2][Ring1][=Branch2][CH0][=CH1][CH1][=CH1][CH0][=CH0][Branch1]...
CC(C)(C)C1=C[C@H](NC(=O)Nc2ccc(C3=CC=CC4=C(N)NC=C[C@@H]34)cc2)NO1
SdLfNdVaIdKdMdKdSpSvDqFkLdEfSpAdEwLdDdSqGqGdFqGwKtVwStLfCmFqHgRpTpQpGgLtMkIiMkKtTfVgYdKdGdPpNcCqIvElHlNqEvAlLvLvEvEvArKvMvMqNvRvLlRdHdSpRqVaVwKaLfLpGgVwIyIaEdEpGnKtYiSmLtViMtEhYdMaEpKqGaNfLqMlHsVvLlKpAdEpMdShTqPdLpSlVlKlGlRvIqIlLlEsIvIlEvGqMlCvYsLcHvGvKvGvVhIdHlKaDeLdKdPrEnNqIwLgVaDhNlDlFrHhItKhIgAhDrLsGcLpAsSvFvKvMsWp...
SLNVIKMKSSDFLESAELDSGGFGKVSLCFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMCYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAICEQQLIMCIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLEESVEEDVKSLKKEYSNENA
4NEU_1_k12
1
-12.8
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5288845
Q6TMK4
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)CC(C)(C)O
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6ERC_4_k12
0
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444863
P06109
[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][C][CH3][OH0][Ring1][#C]
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
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4D4U_1_k12
0
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s701
P63481
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s674
Q9U6Y8
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8IM1_1_k12
0
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439353
P0A794
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
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1HIZ_2_k12
2
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7MBG_1_k12
0
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25632809
P29373
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4J6X_1_k12
2
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6049
P0DTD1
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9EML_6_k12
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867
P42390
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1RD5_1_k12
0
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16750041
P80508
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2IPO_3_k12
1
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s233
P19623
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CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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2O07_1_k12
2
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174
Q8N4J0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5YF1_1_k12
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174
Q27793
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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447053
P01861
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6WIB_4_k12
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8200
P97443
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3FES_2_k12
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44176350
P30405
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O=C(O)[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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7QRN_2_k12
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6503
P18031
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NC(CO)(CO)CO
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7H7X_3_k12
0
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10779478
P9WFX5
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Cc1ccc(C(=O)O)c(Nc2c(C)cccc2C(=O)O)c1
VdPaSdWlPcQvIvLlGvRcLlTvDvNlRhDaLdAdRqGpQrAlAlWvAlMlDlQcIlMlTvGvNnAdRdPlAvQsIlAlAsFnAqVaAsMcTqMvKsApPhTaAlDsEnVlGlEsLnAlGvVnMlLlSvHqAwHdPaLaPdApDpTlVdPdDqDlAeVeDeVeVeGeTlGdGpDlGpVlNaTfVqNaLqSsTlMlAlAqIlVlVlAlAlAlGpVhPqVyVeKyHeGfNeRfAdApSpShLqStGtGsAvDlTlLlEvAvLlGqVfRdIqDqLdGdPrDhLlVqAsRvSlLcAvEvVlGrIyGgFhChFyAcPcRnFgHr...
VPSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVNTVNLSTMAAIVVAAAGVPVVKHGNRAASSLSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLPAWEEG...
4GIU_3_k12
1
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446996
U3KRF8
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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NECLVETRTTRISGRDALCVDVAGALTSDGSRLILYPCGQQVNQKWTFHSDGTVRSLGKCLATNNSKFGNLVVIYDCSKLAAEDISWDVSVGGTIMNPNYEDLALTSNKATRSTNLTMEVNTYSASQGWRVGNYVQPIIGSIVGLDDMCLEATDGNTNMWLEECVPNQREQSWALYSDGTIRVDDNRELCVTASSSTYDNWKVITILNCDGSNNQRWVFLADGSISTPGNQRLAMDVARSDVDLKKIILHRPHGDLNQQWVLFY
5Y97_2_k12
2
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s97
P49841
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
DdMeRfDaLeTeIeIeGaGqGaPlTlGsIlFlAlAlFlQlCcGlMvNvNvIgSaCyReIyIeEaSqMaPpQdLgGhGpQcLqAvApLpYfPqEqKaHwIdYpDpVaApGpFrPrEtVdPrAsIvDvLvVsEvSvLsWnAvQsAnEcRvYsNpPhDhVyVhLyNnEwThVwTqKdYkTdKqLdDpDvGqTwFmEwTtRaTtNpTvGrNdViYdRtShRnAfVyLeIyAaAqGaLfGhArFfEdPqRdKdLdPcQlLaGpNpIlDpHlLaTeGpSqSfVeYyYqAdVpKpSdVcEvDsFaKaGqKwRfVeVeIeVeGaGqGe...
DMRDLTIIGGGPTGIFAAFQCGMNNISCRIIESMPQLGGQLAALYPEKHIYDVAGFPEVPAIDLVESLWAQAERYNPDVVLNETVTKYTKLDDGTFETRTNTGNVYRSRAVLIAAGLGAFEPRKLPQLGNIDHLTGSSVYYAVKSVEDFKGKRVVIVGGGDSALDWTVGLIKNAASVTLVHRGHEFQGHGKTAHEVERARANGTIDVYLETEVASIEESNGVLTRVHLRSSDGSKWTVEADRLLILIGFKSNLGPLARWDLELYENALVVDSHMKTSVDGLYAAGDIAYYPGKLKIIQTGLSEATMAVRHSLSYIKPGDM...
3AB1_1_k12
1
-12.9
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8117
P06010
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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EVVSFGPWSLDLSTRTLTREGQIVTLTTGEFAVLKALVQHPREPLTRDKLMNLARGREWGAMERSIDVQVSRLRRLIEDNPARARYIQTVWGVGYVFVPDGAEHHHEVVSFGPWSLDLSTRTLTREGQIVTLTTGEFAVLKALVQHPREPLTRDKLMNLARERSIDVQVSRLRRLIEDNPARARYIQTVWGVGYVFVPDGAEHHHEVVSFGPWSLDLSTRTLTREGQIVTLTTGEFAVLKALVQHPREPLTRDKLMNLARGRERSIDVQVSRLRRLIEDNPARARYIQTVWGVGYVFVPDGAEHHH
6ZWT_2_k12
0
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174
B4RNT1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6YKL_2_k12
0
-2.6
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s25
P07342
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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KEQLMDDSFIGLTGGEIFHEMMLRHKVDTVFGYAGGAILPVFDAIYNSDKFKFVLPRHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVITPMADALMDGVPLVVFSGQVPTTAIGTDAFQEADIVGISRSCTKWNVMVKNVAELPRRINEAFEIATTGRPGPVLVDLPKDVTASILRESIPINTTLPSVSEFTSEAIKRAANILNKAKKPIIYAGAGILNNEQGPKLLKELADKANIPVTTTLQGLGAFDQRDPKSLDMLGMHGSAAANTAIQNADCIIALGARFDDRVTGNISKFAPEAKLAASEGRGGILHFEISP...
6DEL_3_k12
1
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4369116
P29473
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4D37_3_k12
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174
P31668
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6E3K_5_k12
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448032
P10826
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679
P21589
[OH0][=S@@][Branch1][C][CH3][CH3]
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5P9M_1_k12
0
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311
Q92PX0
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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7XE2_5_k12
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126
D0VKF5
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3HGS_2_k12
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284
Q55DV9
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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4XQ2_2_k12
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227
263477
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Nc1ccccc1C(=O)O
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4OWV_2_k12
2
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5247113
Q9RZA4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OCC(O)O
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7F6S_2_k12
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8117
P48281
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6VRD_1_k12
0
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311
P06721
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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8SA9_1_k12
0
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679
P03367
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
AdTdVpQqQlLpEaGaRkWwRwLwVdDdSkKdGlFpDlEvYvMvKvEvLvGvVqGdIdAvLvRsKvMlGvAvMpAwKgPwDiCwIgIwTdCdDdGdKqNkLiTkIiKwTtEdSdTpLsKdTtTdQmFdSiCdTgLaGpEdKwFdEfEdTqTdArDsGgRfKtTwQtTwVhCwNhFqTdDpGqAwLiVkQiHwQtEhWdDpGrKfEiSkTiIwTiRwKhLaKdDpGqKkLiVwViEwCiVdMgNpNnVrTiCmTiRiIiYiEhKhVdEd
ATVQQLEGRWRLVDSKGFDEYMKELGVGIALRKMGAMAKPDCIITCDGKNLTIKTESTLKTTQFSCTLGEKFEETTADGRKTQTVCNFTDGALVQHQEWDGKESTITRKLKDGKLVVECVMNNVTCTRIYEKVE
4LKP_1_k12
0
-1.9
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174
P29016
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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YKSVALVVGVTGIVGSSLAEVLKLPDTPGGPWKVYGVARRPCPVWLAKKPVEYIQCDVSNNQETISKLSPLKDITHIFYVSWIGCQTNATMFKNILNSVIPNASNLQHVCLQTGIKHYFGIFEKVVPHDSPFTEDLPRLNVPNFYHDLEDILYEETGKNNLTWSVHRPALVFGFSPCSMMNIVSTLCVYATICKHENKALVYPGSKNSWNCYADAVDADLVAEHEIWAAVDPKAKNQVLNCNNGDVFKWKHIWKKLAEEFGIEMVGYVEGKEQVSLAELMKDKDQVWDEIVKKNNLVPTKLKEIAAFWFADIAFCSENLI...
5DCW_1_k12
0
-2.6
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s17
Q01594
[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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KMTWTMKAAEEAEAVANINCSEHGRAFLDGIISEGSPKCECNTCYTGPDCSEKIQGCSADVASGDGLFLEEYWKQHKEASAVLVSPWHRMSYFFNPVSNFISFELEKTIKELHEVVGNAAAKDRYIVFGVGVTQLIHGLVISLSPNMTATPDAPESKVVAHAPFYPVFREQTKYFDKKGYVWAGNAANYVNVSNPEQYIEMVTSPNNPEGLLRHAVIKGCKSIYDMVYYWPHYTPIKYKADEDILLFTMSKFTGHSGSRFGWALIKDESVYNNLLNYMTKNTEGTPRETQLRSLKVLKEVVAMVKTQKGTMRDLNTFGFK...
1LK9_1_k12
2
-5
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3806
B6JNP2
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][CH0][=Branch1][C][=OH0][CH1][=CH1][CH0][=Branch1][C][=OH0][CH0][Ring1][Branch2][=CH1][Ring1][=C]
O=C1C=CC(=O)c2c(O)cccc21
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3B7J_2_k12
1
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444279
P43405
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CCCCCCCCCCCC[N+](C)(C)O
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2R4O_1_k12
1
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53503799
Q4D3W2
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CC(C)N(C)S(=O)(=O)N1CCNC(=O)C1
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5SC1_1_k12
2
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62551
P18670
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7BKR_3_k12
0
-3.7
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44176350
P57789
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring1][S]
O=C(O)[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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SKQLPQAIIIGVKKGGTRALLEFLRVHPDVRAVGAEPHFFDRSYDKGLAWYRDLMPRTLDGQITMEKTPSYFVTREAPARISAMSKDTKLIVVVRDPVTRAISDYTQTLSKRPDIPTFESLTFKNRTAGLIDTSWSAIQIGIYAKHLEHWLRHFPIRQMLFVSGERLISDPAGELGRVQDFLGLKRIITDKHFYFNKTKGFPCLKKAEGSSRPHCLGKTKGRTHPEIDREVVRRLREFYRPFNLKFYQMTGHDFGWD
6XL8_3_k12
0
-4.7
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447053
P16201
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6NMY_3_k12
0
-3.3
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71082
E9QYP0
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCC[C@@H](N)C(=O)O
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RLRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNKSASNIHAQPKICFLERQKQFAWHSGMLVPGSKMQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVDFFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPALLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATNYSVVRLELIEEIYNDMYLQRVKNPDE...
6X0J_1_k12
0
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8117
O14757
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8PEB_1_k12
0
-2.8
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s995
P96074
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NC1=CCN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)CCO)[C@@H](O)[C@H]2O)C(=O)N1
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5X3D_1_k12
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32838
Q9UPT6
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=[NH2+]
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4PXJ_1_k12
0
-1.6
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s106
Q9UUB1
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CC1Nc2c([nH]c(=O)[nH]c2=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=O
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LKGPELRILIVHARYNLQAIEPLVKGAVETMIEKHDVKLENIDIESVPGSWELPQGIRASIARNTYDAVIGIGVLIKGSTMHFEYISEAVVHGLMRVGLDSGVPVILGLLTVLNEEQALYRAGLNGGHNHGNDWGSAAVEMGLKALLKGPELRILIVHARYNLQAIEPLVKGAVETMIEKHDVKLENIDIESVPGSWELPQGIRASIARNTYDAVIGIGVLIKGSTMHFEYISEAVVHGLMRVGLDSGVPVILGLLTVLNEEQALYRAGLNGGHNHGNDWGSAAVEMGLKAL
2A57_1_k12
1
-8.1
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SLPDITIFPNSSLMISQGTFVTVVCSYSDKHDLYNMVRLEKDGSTFMEKSTEPYKTEDEFEIGPVNETITGHYSCIYSKSERSKTLELKVIKENVIQTPAPSLPDITIFPNSSLMISQGTFVTVVCSYSDKHDLYNMVRLEKDGSTFMEKSTEPYKTEDEFEIGPVNETITGHYSCIYSKWSERSKTLELKVIKSLPDITIFPNSSLMISQGTFVTVVCSYSDKHDLYNMVRLEKDGSTFMEKSTEPYKTEDEFEIGPVNETITGHYSCIYSKGITWSERSKTLELKVIK
4ETY_1_k12
0
-3.2
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7D1X_2_k12
1
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753
P04818
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6JFK_1_k12
0
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753
P00338
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TDIRDTDALFALADRVTGFMPADEGRTLYETAVRYLGDGVGVEIGTYCGKSTVLLGAAARQTGGVVFTVDHHHGSEEHQPGWEYHDPSLVDPVTGLFDTLPRLRHTLDEADLYDHVVAVVGKSAVVARGWRTPLRFLFIDGGHTEEAAQRDFDGWARWVEVGGALVIHDVFPDPKDGGQAPFHIYQRALNTGDFREVNAYGSMRVLERTSGIAGQPLKLA
6H40_2_k12
0
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145994351
P04642
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6O4U_1_k12
1
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176
P32608
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3HI0_1_k12
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s48
O32466
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MRALVTGAAGFIGSTLVDRLLADGHSVVGLDNFATGRATNLEHLADNSAHVFVEADIVTADLHAILEQHRPEVVFHLAAQIDVRRSVADPQFDAAVNVIGTVRLAEAARQTGVRKIVHTSSGGSIYGTPPEYPTPETAPTDPASPYAAGKVAGEIYLNTFRHLYGLDCSHIAPANVYGPRQDPHGEAGVVAIFAQALLSGKPTRVFGDGTNTRDYVFVDDVVDAFVRVSADVGGGLRFNIGTGKETSDRQLHSAVAAAVGGPDDPEFHPPRLGDLKRSCLDIGLAERVLGWRPQIELADGVRRTVEYFRHK
7YSA_1_k12
1
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s1087
P04181
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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7TED_2_k12
1
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174
P0A2K1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7LGX_1_k12
0
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445395
P0A2K1
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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SVENLFDTYKLNDTITLKNRILMAPLTRCMADANLVPTDDMVAYYARRAEAGLIISEATIIRPDAQGYPNTPGIFTQAQIAGWRKVTDAVHANGGKIFVQLWHTGRVAHPHFFGGGDVLAPSAQKIEGSVPRMRELTYVTPKAVTVEDIQGLVRDYAKAAENVIEAGFDGVEIHGANGYLIDQFLHHDSNRRTDEYGGTPVNMSRFALEVVDAIIARIGHDRTGLRISPGAYFNMASDSRDRVVFDYLLPELEKRDLAFVHIGIFDDSIEFDYLGGTASSYVRAHYGKTLVGVGSYSAETASKAIAEDKFDLIAIGRPFI...
5K1K_1_k12
1
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s2
Q6J4G7
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OCCN1CCN(CCS(O)(O)O)CC1
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DDKTAKLVRKYGPGPRIHYHVGYYPSSEAPRHTRDVTPDAFRRSIRLHQEGLLRYAAKIWGAEHRLSGRILDVGCGLGGGSLFWAQEYGADVTAVTNAPEHAPIVEGFARECGVGGRVRTLVCDHLPLDGGPYDAAVAIESSGYFDRPVWFERLAHVLRPGGSVCIEEVFTTRPHGADVWAEYFYTKPATVLDYAEAAKAAGFELVDDVDATSETLPFWEESTAWTKAVLDSDSTLSAVDRRQLRISLMANQALGAEWQAGGLRLGFLRFER
7FBH_1_k12
2
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16122526
P17802
[S@][=Branch1][C][=OH0][=Branch1][C][=OH0][Branch2][Ring1][Ring2][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][OH0][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][O][NH0][Branch1][C][H][CH2][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
O=P(O)(O)OCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
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7KI7_4_k12
1
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174
Q9RME2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ZO7_4_k12
0
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753
P01014
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4JLT_2_k12
0
-2.9
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17472
P55245
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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SYNHLQGDVRWRKLFSFTKYFLKIEKNGKVSGTKKENCPYSILEITSVEIGVVAVKAINSNYYLAMNKKGKLYGSKEFNNDCKLKERIEENGYNTYASFNWQHNGRQMYVALNGKGAPRRGQKTRRKNTSAHFLPMVVHKRAPYWTNTEKMEKRLHAVPAANTVKFRCPAGGNPMPTMRWLKNGKEFKQEHRIGGYKVRNQHWSLIMESVVPSDKGNYTCVVENEYGSINHTYHLDVVERSPHRPILQAGLPANASTVVGGDVEFVCKVYSDAQPHIQWIKHVEKNGSKYGPDGLPYLKVLKHSGINSSNAEVLALFNVT...
1NUN_1_k12
0
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753
P0AEB9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5JGO_3_k12
0
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