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
8117
O94768
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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KSLNVSLNNRVLSLTINRPELKNALNRELYAALADELERSNHDDQIRAVLLTANGDTFTAGNDLDDFINPVEESGTPSVIRFLKAISECETPIVVAVNGPAIGVGLTMLLHCDMVYASKSARFRAPFTHVGLVPEAASSLLLPLAVGQAWANDLMLAGRILDAREALSAGLVTRVFEDDVLVAESLKIAEQVASLAPNSVKQSKRLIRGVNKEEVQAQMKREGVIFAEQLASAEFKESVAAFFEKRAPHFA
5VE2_1_k12
0
-3.3
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6503
P15121
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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EDAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFFVQKLKGFKASRSH
5R4I_3_k12
0
-2.4
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s549
P55254
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][#C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][CH2][SH0][H...
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
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ATVPLPAEGEIGLVHIGALTLENGTVLPDVTIAVQRWGELAPDRGNVVMVLHALTGDSHVTGPAGDGHPTAGWWDGVAGPGAPIDTDHWCAIATNVLGGCRGSTGPGSLAPDGKPWGSRFPQITIRDQVAADRAALAALGITEVAAVVGGSMGGARALEWLVTHPDDVRAGLVLAVGARATADQIGTQSTQVAAIKADPDWQGGDYHGTGRAPTEGMEIARRFAHLTYRGEEELDDRFANTPQDDEDPLTGGRYAVQSYLEYQGGKLARRFDPGTYVVLSDALSSHDVGRGRGGVEAALRSCPVPVVVGGITSDRLYPIR...
6IOI_1_k12
1
-7.7
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174
Q9KEI9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdEdIdIpWqEqSaLkSeVkDaVwGdSaQdGdNaPqGaIwViEkYmKwGiVaDrTqKnTpGlEhVtLdFdEiRdEdPiIqPgItGdTgNrNlMlGnElFlLlArIvVlHvGvLqRvYvLcKvEvRvNvShRqKhPaIyYeSyDqSdQpTqAnIvKvWcVlKvDvKlKhArKpSdTpLdVdRdNdEdEsTcAvLvIsWvKvLsVsDvEvAsEsEvWvLsNvTvHdTdYdEdThPhIyLdKhWdQpTcDvKvWpGnEdIrKsArDdYpGpRd
EEIIWESLSVDVGSQGNPGIVEYKGVDTKTGEVLFEREPIPIGTNNMGEFLAIVHGLRYLKERNSRKPIYSDSQTAIKWVKDKKAKSTLVRNEETALIWKLVDEAEEWLNTHTYETPILKWQTDKWGEIKADYGR
6DOK_1_k12
0
-2.2
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444205
Q9UHL4
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
DdPqGpFwQdEkRaFwFdQfQaRaLqDaHpFpNdFcEpRpFrGhNrKhTtFfPtQwRiFkLiVwSgDqRpFlWaVdRqGpEqGaPaIeFeFeYfTlGaNdElGeDdVlWvAlFlAvNqNfSqAaFlVsAvEvLlAcAnEvRgGrAyLiLyVmFyAtEhHfReYlYyGdKcSnLdPgFpGgApQcScTlQpRfGpHnTvEvLsLdTdVlEvQnAsLlAvDrFvAqEvLvLlRvAvLvRcRvDvLsGvApQpDlAhPaAyIeAyFeGaGfSeYvGrGlMvLsSrAqYvLnRcMvKpYpPvHvLrVhAlGaAyLeArAfSlAy...
DPGFQERFFQQRLDHFNFERFGNKTFPQRFLVSDRFWVRGEGPIFFYTGNEGDVWAFANNSAFVAELAAERGALLVFAEHRYYGKSLPFGAQSTQRGHTELLTVEQALADFAELLRALRRDLGAQDAPAIAFGGSYGGMLSAYLRMKYPHLVAGALAASAPVLAVAGLGDSNQFFRDVTADFEGQSPKCTQGVREAFRQIKDLFLQGAYDTVRWEFGTCQPLSDEKDLTQLFMFARNAFTVLAMMDYPYPTDFLGPLPANPVKVGCDRLLSEAQRITGLRALAGLVYNASGSEHCYDIYRLYHSCADPTGCGTGPDARAW...
4EBB_1_k12
2
-5.1
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174
Q8N4J0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5YF0_3_k12
0
-2.8
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174
P24941
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3R7V_2_k12
0
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174
Q8VDF2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2ZKD_1_k12
0
-2.8
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311
P19793
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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1RQ2_1_k12
2
-5.4
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s630
P11086
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6WS1_3_k12
1
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311
P47779
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7TY1_1_k12
2
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81462
Q87XG5
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OCCN(CCO)C(CO)(CO)CO
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SNAMIDLAPLVRRLAGTPLAEWANGLQAQLDTKMSKGHGDLQRWQSALDALPALQPEKVDLTDSFTLETECDGETRTVLRKALLGLSPWRKGPFNVFGVHIDTEWRSDWKWSRVSPHLDLKGKRVLDVGCGNGYYQWRMLGAGADSVIGVDPNWLFFCQFQAMQRYLPDLPAWHLPFALEDLPANLEGFDTVFSMGVLYHRKSPIDHLLALKDCLVKGGELVMETLVIPGDVHQVLVPEDRYAQMRNVWFLPSVPALELWMRRAGFTDVRCVDVSHTTVEEQRSTEWMRFQSLGDYLDPNDHSKTVEGLPAPMRAVIVGR...
4P7C_2_k12
0
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s675
P0C6U8
[CH1][Branch1][=C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH1][CH2][SH0][CH0][Ring1][Branch1][=CH0][Branch2][Ring1][#Branch2][NH0][Branch2][Ring1][Branch1][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch1][=Branch1][C@@H1][CH2][CH2][Ring1][Ring1][=C...
C1=C2NC(NCc3ccccc3)NC(NC3C=C(C4CC4)NN3)=C2SC1
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7OY5_1_k12
1
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17752144
P39051
[CH1][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH0][=CH0][Branch2][Ring1][#Branch1][CH0][Branch1][Branch2][CH2][C@@H1][Branch1][C][CH3][OH0][H][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][Ring1][=N][=OH0][NH0][Ring2][Ring1][C][H]
CC1=C(C[C@@H](C)O)c2[nH]c3ccccc3c2C(=O)C1=O
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PSTVQELDLAGITDSGLRADYIASSQLFRKIGRGRFLGRYMMHPAKRPYFDTFFSFVCYIDDLADDINLSVDVRARRLDEWQRTYLAIAKQTDAALARALVHTLRTWDLPYLRVPEFVDGHRKALTTYEYADQEELDDFLETVTLLPAIWINQIFEPISEDAEELCRHTITAFQLLDFIWDLREDLDLGRLYLPLDHLARFGLTRADLDRQIGSGYISDALRELIQFEIDIAREHMNAGRSWPQTLHPTARIFMETDIQTHDSMFPEMIKDDYAFFKSPLDFVSGRMIPRTAKAIARARKANQQATRAGYRIRPPYR
7VWT_2_k12
1
-8.7
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10685
Q07820
[CH0][=CH0][Branch1][=N][NH0][Branch1][C][H][CH1][=CH0][Ring1][=Branch1][CH2][CH2][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][=C]
OCCc1c[nH]c2ccccc12
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7EER_1_k12
2
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6572510
O58462
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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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2CZE_2_k12
1
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753
P07550
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HMATVQQLEGRWRLVDSKGFDEYMKELGVGIALRKMGAMAKPDCIITCDGKNLTIKTESTLKTTQFSCTLGEKFEETTADGRKTQTVCNFTDGALVQHQEWDGKESTITRKLKDGKLVVECVMNNVTCTRIYEKVATVQQLEGRWRLVDSKGFDEYMKELGVGIALRKMGAMAKPDCIITCDGKNLTIKTESTLKTTQFSCTLGEKFEETTADGRKTQTVCNFTDGALVQHQEWDGKESTITRKLKDGKLVVECVMNNVTCTRIYEKVE
4AZM_2_k12
0
-2.7
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s258
Q8WTS6
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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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5YLT_2_k12
1
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702
186749
[OH0][Branch1][C][H][CH2][CH3]
CCO
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ATTYGTSTSVGVHNAYEKEKYRYFADALDSGAALLELDLWSNALGRSWRVSHSNPLGNNSNCEGAANASELRTKSRDQDFAGCLSDMRAWHDAHPGHRPILLKIEMKDGFNAKGGRGPAEFDALIRQKLGDAVYGPGDLTGGHATADEAVRAGGWPSRADLAGKFLFELIPGTVEEKNPFDKLWTDVEYAGHLKDLAAQGKLAQSTAFPAVHGAAPGDPRERYADPALRPWFVVFDGDAATYLNGSIDTSWYDTRHYLLIMTDAHNVPPVIDGTHPTEAEALARVRQLAAAHASFATADWYPLPSVLKTVVPRGA
3H4X_1_k12
0
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90655273
Q47PU3
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OS(O)(O)CCN1CCOCC1
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QPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQRTPHFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKGY...
2YLT_2_k12
2
-5.2
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s2
P06737
[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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3A22_3_k12
0
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174
A0QJI1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5JLP_3_k12
0
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679
Q9BXW4
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7G8B_3_k12
0
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5564
Q40280
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Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
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1P45_1_k12
2
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s723
619255
[CH1][=Branch1][#Branch2][=CH1][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOC=COCCOCCO
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1K24_1_k12
0
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176
Q9I685
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6HZ0_3_k12
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s387
Q02293
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6E4T_2_k12
1
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171854934
P00798
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Cc1cn(CCC(=O)NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc12
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8QIX_1_k12
1
-10.6
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753
P02699
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3QWC_3_k12
0
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s417
P00760
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COc1ccccc1-c1cc([C@@H](CC(=O)O)C(=O)O)cc(C2Nc3ccc(C(N)=[NH2+])cc3N2)c1O
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1O2Z_1_k12
1
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s852
P0DTC1
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CNC(=O)[C@H](C)N1Cc2ccc(Cl)cc2[C@H](C(=O)NC2=c3ccccc3=CNC2)C1
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7GLZ_2_k12
1
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174
P01660
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7SFF_1_k12
0
-2.2
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8117
P01034
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3S67_1_k12
0
-2.3
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s488
P07339
[CH1][=CH1][CH1][=CH0][Branch2][Ring1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][CH2][CH2][NH0][Branch1][N][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][CH2][CH2][Ring1][=N][CH1][=CH0][Ring2][Ring1][=Branch1][NH0][Branch1][P][CH0][Branch1][=N][NH0][Branch1][C][H][CH1][SH0][CH1][=CH1][NH0][Ri...
O=C(Nc1cccc(S(=O)(=O)N2CCN(C3C=CC=CN3)CC2)c1)NC1NC=CS1
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LAAERIDVTLPGRGQLSGGLHPVTRTLERIEQCFSRIGYEVAEGPEVEDDYHNFEALNIPGHHPARAMHDTFYFNANMLLRTHTSPVQVRTMESQQPPIRIVCPGRVYRCDSDLTHSPMFHQVEGLLVDEGVSFADLKGTIEEFLRAFFEKQLEVRFRPSFFPFTEPSAEVDIQCVICQTGWLEVMGCGMVHPNVLRMSNIDPEKFQGFAFGMGAERLAMLRYGVNDLRLFFDNDLRFLGQFR
4P73_1_k12
1
-10.5
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753
D3ZHH1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MTFVALYDYESRTETDLSFKKGERLQIVNSTEGDWWLAHSLTTGRTGYIPSNYVAPS
4OMM_2_k12
0
-2.8
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445184
P26328
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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8OK5_3_k12
0
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57369595
P9WQ81
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4X6E_2_k12
1
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4PXO_3_k12
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6027
Q07982
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5A03_1_k12
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444655
P10533
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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5JSM_2_k12
2
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679
Q92835
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5RWQ_1_k12
0
-2.6
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90655273
Q04771
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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4PBQ_2_k12
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P30363
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8H48_1_k12
0
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85466
Q976I3
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1M2R_1_k12
1
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176
Q51817
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4TKX_3_k12
0
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447765
P29473
[C@H1][Branch1][C][CH3][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][OH0][H]
CC(=O)[C@H](C)O
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GRFDNKVVVITGAGNGMGEAAARRFSAEGAIVVLADWAKEAVDKVAASLPKGRAMAVHIDVSDHVAVEKMMNEVAEKLGRIDVLLNNAGVHVAGSVLETSIDDWRRIAGVDIDGVVFCSKFALPHLLKTKGCIVNTASVSGLGGDWGAAYYCAAKGAVVNLTRAMALDHGGDGVRINSVCPSLVKTNMTNGWPQEIRDKFNERIALGRAAEPEEVAAVMAFLASDDASFINGANIPVDGGATASDGQPKIV
6XEW_1_k12
0
-4
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444205
P16201
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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EPEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPNECKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGKEWTYIGVDGPDNDALLKVKYGEAYTDTYHSYANKLLRTQESACNCIGGNCYLMITDGSASGVSECRFLKIREGRIIKEIFPTGRVKHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTDTYLDTPRPDDGSITGPCESNGDKGSGGIKGGFVHQRMESKIGRWYSRTMSKTERMGMGLYVKYDGDPWADSDALAF...
4CPY_2_k12
0
-4.4
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444299
A0A0H3K6A3
[CH2][Branch2][Ring1][Ring1][CH1][=CH1][C@@H1][Branch1][N][C@@H1][Branch1][Ring2][CH2][OH0][H][NH0][Branch1][C][H][H][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC=C[C@H](O)[C@H](N)CO
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GDRVADVIESSIGDSVSRALTHALPAPTGQNTQVSSHRLDTGKVPALQAAEIGASSNASDESMIETRCVLNSHSTAETTLDSFFSRAGLVGEIDLPLKGTTNPNGYANWDIDITGYAQMRRKVELFTYMRFDAEFTFVACTPTGEVVPQLLQYMFVPPGAPKPDSRESLAWQTATNPSVFVKLSDPPAQVSVPFMSPASAYQWFYDGYPTFGEHKQEKDLEYGAMPNNMMGTFSVRTVGTSKSKYPLVVRIYMRMKHVRAWIPRPMRNQNYLFKANPNYAGNSIKPTGASRTAITTLGFPTELKPGTNQFLTTDDGVSAP...
3VBF_1_k12
1
-7.7
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706
P00490
[CH1][=Branch2][Ring1][Ring2][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
CC(C)=CCCC(C)=CCCC(C)=CCO[P@@](=O)(O)OP(=O)(O)O
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1LD7_2_k12
1
-7.8
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174
Q02060
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4UHO_3_k12
0
-2
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s1113
P93330
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][#C][=CH0][Ring1][Branch2][NH0][Branch1][C][H][CH2][CH1][=CH0][Branch1][C][CH3][CH3][NH0][Branch1][C][H][CH2][NH0][Ring1][=C][H]
CC(C)=CCNC1=C2NCNC2NCN1
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4GY9_1_k12
2
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753
O67060
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6R78_1_k12
0
-2
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76003244
P08473
[OH0][Branch1][Branch1][CH1][=CH1][OH0][H][CH2][CH2][OH0][H]
OC=COCCO
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3ZUK_2_k12
0
-2.5
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445184
P01857
[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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4WI6_1_k12
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s1011
P0C0Y8
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2UX4_4_k12
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s57
P42330
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7X3O_1_k12
1
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8117
C0CMQ8
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5TX7_2_k12
0
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s539
Q9X1X0
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CC(C)CN1C(=O)C(Cc2ccc(O)cc2)SC1=S
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4O24_1_k12
1
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5288834
P09546
[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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3BMP_1_k12
0
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s14
O59952
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2X9D_1_k12
1
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174
P15379
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7WMU_1_k12
0
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73167560
P0DTC2
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CN(CCC(=O)O)[N+](C)(C)C
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4BHI_1_k12
2
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A1VZ59
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3CR0_1_k12
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Q7NDN8
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4MFD_2_k12
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439352
P0C0Y9
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3VFC_2_k12
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102355784
Q38946
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N[C@](O)(CCC(=O)O)C(=O)O
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Q92RN6
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3GKB_1_k12
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174
Q9BXR3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SNPYQRGPNPTRSALTADGPFSVKTYTVSRLSVSGFGGGRIYYPTGTSLTFGGIAMSPGYTADASSLAWLGRRLASHGFVVLVINTNSRFDGPDSRASQLSAALNYLRTSSPSAVRARLDANRLAVAGHSMGGGGTLRIAEQNPSLKAAVPLTPWHTDKTFNTSVPVLIVGAEADTVAPVSQHAIPFYQNLPSTTPKVYVELCNASHIAPNSPNAAISVYTISWMKLWVDNDTRYRQFLCNVNDPALCDFRTNNRHCQ
7W1N_1_k12
0
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8200
Q91MA7
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MKFTVEREHLLKPLQQVSLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLDVL...
4N9A_3_k12
0
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447315
Q18411
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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PCEKHSCIAVIDAGSTGSRLHIYSYDTDDTNTPIHIEEIWNKKIKPGFASIQPNSVTIDAYLTMLLADAPIHNIPVYFYATAGMRLLPQSQQKKYYDELDYWFRQQSQWQLVEAKTITGNDEALFDWLAVNYKLDTLKSVQNKSVGVMDMGGASVQIVFPMPKNAEISKHNQVELNIYGQNINLYVHSFLGLGQTEMSHQFLNSPSCFANDYPLPDGESGQGNAPSCKEEVTSLMNSVHKVNQQIQPLLALNPVNEWYSIGGISNLASSQLFHFENSELTNQSLLQQGDNQICHQQWDILNGQYPDDEYLYQYCLLSSYY...
4BVO_1_k12
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s258
Q79LY0
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3HA5_1_k12
1
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s48
Q8ECU3
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6XBB_2_k12
1
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445184
P06010
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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8EO2_3_k12
0
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445184
Q5R5A0
[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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6GU0_2_k12
2
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s642
P04397
[NH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH2][CH3][SH0][CH0][Ring1][=C][=SH0]
CCc1sc(=S)n(CC(=O)O)c1O
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6KY6_2_k12
2
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8117
Q939D2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6EH6_3_k12
0
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s64
P0C0Y9
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3DTA_5_k12
1
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6503
P17931
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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7H95_3_k12
0
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444279
P06010
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6ZI9_1_k12
0
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174
P35968
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3WZD_2_k12
0
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447053
P0DTC2
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5VEN_1_k12
0
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s59
P38247
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7XPL_1_k12
1
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176
P29473
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3JWY_3_k12
0
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P12497
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8172
P39631
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5288834
P67654
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C[C@H](O)CC(C)(C)O
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445184
P05656
[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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5FMB_4_k12
0
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s164
P20261
[C@H1][Branch1][=N][OH0][PH0][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][OH0][H][CH2][C@H1][Branch1][C][CH3][CH2][CH2][C@H1][Ring1][P][C@@H1][Branch1][C][CH3][CH3]
CCCCCCP(O)O[C@H]1C[C@H](C)CC[C@H]1C(C)C
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1LPM_2_k12
2
-6.8
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64960
Q04957
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1NK7_1_k12
0
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753
P41146
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2PMF_1_k12
0
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4462
Q5JCZ1
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COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O
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3G7F_3_k12
1
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40569049
Q43315
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5QTE_2_k12
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s71
Q6PH17
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OCCN1CCN(CCS(O)(O)O)CC1
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4YRH_2_k12
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8117
Q9L1E4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8CNM_2_k12
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3T5M_2_k12
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