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
130215601
P31224
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][H]
NC1=C2NCNC2NCN1
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GFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEI...
8CG2_4_k12
2
-6.2
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174
A0A4P8GEA3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4WI4_5_k12
0
-2.2
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79025
Q03591
[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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4ONT_3_k12
0
-4.2
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71545859
P29473
[CH1][=CH1][CH0][=CH0][Branch2][Ring2][=Branch1][CH1][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH0][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][=CH1][Ring1][P][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch2][Ring1][Ring1][C...
O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
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5TCO_2_k12
1
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8200
P02945
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4KQ7_2_k12
0
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9862248
Q9Y233
[CH0][Branch1][=Branch2][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH0][Branch1][C][CH3][=CH0][Branch2][Ring1][Branch1][CH2][CH0][=CH1][CH0][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][O][CH0][Branch1][C][CH3][=CH1][Ring2][Ring1][#Branch2]
Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
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CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP
3NES_1_k12
2
-5.4
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8117
P03372
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GSHMFTKHICAICGDRSSGKHYGVYSCEGCKGFFKRTVRKDLTYTCRCLIDKRQRNRCQYCRYQKCLAMGMKREAVQEERQ
6FBR_1_k12
0
-2.3
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753
P13922
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2PP0_1_k12
0
-4
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526557
Q72K16
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCCOCCOCCO
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RPELGDWSSPAELAELQRSQLPRVLAQALRSPFYAARYRGTTPPRTADDFAGVEVTAKQDLRDQYPFGMLAVGREHLATYHESSGTAGEPTASYYTEEDWTDLAERFARKWTGIHPSDTFLVRTPYGLVITGHLAQAAGRLRGATVVPGDARSLATPLSRMVRVLKTLDVTLTWCNPTEITMLAAAAKAAGLRPDQDFPHLRAMFTAAEPLTEVRRRRLSEIWGGIPVVEEYGSTETGTIAGQCPEGRMHLWADRAIFEVYDPRTGTLSEAGRGQMVVTPLYRDAMPLLRYNLADDVEVSTDPCGCGWLLPTVTVLGRAG...
6SIW_2_k12
2
-5.8
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174
Q5IS54
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2VDH_1_k12
0
-3
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439357
P28793
[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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8AEV_4_k12
0
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174
Q15047
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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HCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEYHC...
2IPF_4_k12
0
-2.8
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441385
P43652
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3NU6_2_k12
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17753939
Q3YV59
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NC(=[NH2+])NCCC[C@@H](N)C(=O)O
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4GVZ_1_k12
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8172
P11838
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8J0K_1_k12
0
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767
P21836
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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2GYV_1_k12
0
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174
P04818
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3H9K_1_k12
0
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12444980
P17597
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][N]
OC[C@@H]1OC[C@H](O)[C@H]1O
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3D61_2_k12
0
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s542
P25321
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8CNO_2_k12
1
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s183
Q8IL11
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CN(CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)C1C=CC=CN1
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6D94_1_k12
1
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753
A0A024SH76
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6O48_1_k12
0
-3.2
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s604
Q12068
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NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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MSVFVSGANGFIAQHIVDLLLKEDYKVIGSARSQEKAENLTEAFGNNPKFSMEVVPDISKLDAFDHVFQKHGKDIKIVLHTASPFCFDITDSERDLLIPAVNGVKGILHSIKKYAADSVERVVLTSSYAAVFDMAKENDKSLTFNEESWNPATWESCQSDPVNAYCGSKKFAEKAAWEFLEENRDSVKFELTAVNPVYVFGPQMFDKDVKKHLNTSCELVNSLMHLSPEDKIPELFGGYIDVRDVAKAHLVAFQKRETIGQRLIVSEARFTMQDVLDILNEDFPVLKGNIPVGKPGSGATHNTLGATLDNKKSKKLLGFK...
4PVD_1_k12
1
-10.2
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4369386
Q9SD76
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@@H1][Branch1][C][CH3][OH0][Ring1][=C]
C[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1N
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KISAKANPEADDATEIAGNIVYHAKYSPHFSPLKFGPEQALYATAESLRDRLIQLWNETYVHFNKVDPKQTYYLSMEYLQGRALTNAIGNLNLQGPYADALRTLGYELEEIAEQEKDAALGNGGLGRLASCFLDSMATLNLPAWGYGLRYRHGLFKQIITKKGQEEIPEDWLEKFSPWEIVRHDVVFPVRFFGKVQVNPDGSRKWVDGDVVQALAYDVPIPGYGTKNTISLRLWEAKARAEDLDLFQFNEGEYELAAQLHSRAQQICTVLYPGDATENGKLLRLKQQFFLCSASLQDIISRFHERSTTRKWSEFPSKVAV...
4BQF_2_k12
0
-4.4
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8076
Q8RHX2
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][CH2][CH3]
CCOCCO
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SRKVIITCAVTGAIHTPSMSPYLPVTPDEVAQASIGAAEAGAAVIHLHARDPRDGRPTQDPAAFAEFLPRIKSNTDAVINLTTGGSPHMTVEERLRPATHYMPELASLNMGSMNFGLYPMLERFKEFAHGWEREHLERSRDLVFKNTFADIEFILKTCGGNGTRFEFECYDTSHLYNLAHFVDRKLATPPFFVQTVFGLLGGIGPHPEDLAHMRRTADRLFGADYVWSILGAGRHQIPLASIGAAQGANVRVGLEDSLWIAPGELAETNAAQVRKIRQVIEGLSLEVASPAEARTMLGLKGPQNVNF
3E49_3_k12
0
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32838
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A7LXU3
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6K6V_1_k12
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5287532
P00509
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3TPP_2_k12
1
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3776
O14757
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4FSM_1_k12
0
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8117
P07711
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8B4F_1_k12
0
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679
Q9I685
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8CFX_2_k12
0
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90655273
A9FDB7
[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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5LIV_3_k12
0
-4
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s625
P54570
[CH1][=CH1][NH0][Branch2][Ring1][=N][CH2][C@@][Branch1][Ring1][OH0][H][Branch1][O][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][CH2][NH0][Ring2][Ring1][Branch1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCN1C=CN(CC(O)(P(=O)(O)O)P(=O)(O)O)C1
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3WCI_1_k12
1
-7.2
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753
P52895
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4E3G_2_k12
0
-3.8
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7420
P00437
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][N]
O=C(O)c1cccc(O)c1
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3PCB_1_k12
0
-4.6
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s584
P02945
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH2][CH2][C@@H1][Branch1][Ring1][CH2][CH3][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC[C@@H](C)CCC=C(C)C=CC1=C(C)CCCC1(C)C
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TGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6G7K_3_k12
1
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75426260
P06276
[ClH0][CH0][=CH1][CH0][Branch1][C][ClH0][=CH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][C@@][Branch1][Ring2][CH2][Ring1][Branch1][CH2][CH2][CH2][Ring1][Branch1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring2][Ring1][Ring1]
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6I6P_3_k12
1
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177
Q9Y2S2
[CH1][=Branch1][C][=OH0][CH3]
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2W17_2_k12
0
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180
P00782
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][CH3]
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1A2Q_1_k12
0
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702
P22985
[OH0][Branch1][C][H][CH2][CH3]
CCO
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1U7N_2_k12
0
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39912
P49419
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CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
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3IB2_3_k12
2
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107689
P00338
[C@@H1][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
C[C@H](O)C(=O)O
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6BB1_3_k12
0
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118796352
P19793
[CH3][C@@][Branch1][C][CH3][CH2][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH0][=CH0][Ring1][=Branch2][CH1][=CH0][OH0][C@H1][C@@][Branch1][P][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][#Branch2][Branch1][Branch2][CH0][Ring1][#C][=CH1][Ring2][Ring1][Ring1][CH2][CH2][CH2]...
CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@@H]1CCC[C@]31c1ccc(C(=O)O)cc1
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DMPVERILEAELAVEPDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLE
5EC9_1_k12
1
-15.1
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444205
O43613
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4IIB_2_k12
2
-6.2
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176077
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P0A988
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3OFF_1_k12
0
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753
P9WIL5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3IVG_2_k12
0
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s606
P17342
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CC1=CC(CCC2=CNCC(CC[C@@H]3C=C(C)C=C(N)N3)=C2)NC(N)=C1
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4UG6_3_k12
1
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753
Q9UKL6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7U9D_1_k12
0
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3PMX_4_k12
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P12319
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5DGU_2_k12
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445395
P02945
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6QLV_1_k12
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17472
P0DOX5
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7XYO_1_k12
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Q6YMS4
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5OTC_1_k12
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s202
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2XSR_1_k12
0
-4.8
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174
P45481
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8GA2_1_k12
0
-2.1
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753
P83686
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3GBM_4_k12
0
-3.4
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176
P53615
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3EYX_2_k12
0
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447053
P06276
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6EQP_2_k12
0
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s53
Q8GBW6
[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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4B2N_1_k12
2
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41042521
Q9H2K2
[CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Ring1][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][NH0][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH1][=CH1][Ring1][N][NH0][Ring2][Ring1][Branch2][H]
O=C1N[C@H](c2ccc(N3CCCCC3)cc2)Nc2ccccc21
GdTkIdLkIaDwLdSdPpDpDdKpEvFvQvSvVvEqEcElMqQlSvTqVaRdEdHdRpDvGrGqHqAqGqGaIdFdNnRgYdNdIdLdKtIdQiKdViCdNdKpKvLqWvEvRvYvTvHvRvRlKvEvVlScEvEvNlHvNnHaAqNvEkRdMwLwFkHaGaSaPcFcVpNvAvIcIsHvKpGnFdDdEqRvHqAwYdIqGpGdMpFvGhAtGdIhYdFtAhEsNrSsSsKvSnNsQsYdVnYcGhIpGsGnGpTqGpCdPpVpHpKsDdRsShCdYpIpCdHdRtQdLmLdFtCdRiVdTgLqGrKdShFdLdQdFdSd...
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
5NVH_1_k12
1
-13.1
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6503
O28972
[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
AdRqYaDdDeIeLdYeFqPpAcSvRqYqPvEqTlGlAvHvIqSvDvAqIvKvAvGpHqSdDqVkCfTqIfEaRqSvGqAlDvKvRlRvQcEqSvLcKpGpIpPdTdKdPpGqFwDdRwDdEwWpPvMhAsMrCgEpEsGgGrKhGpAtSdViRdYtVgSgSvSvDsNvRvGvArGvSvWvVvGvNvRvLcSvGpFdAdDrGrTgRmIyLgFyIdVyQd
ARYDDILYFPASRYPETGAHISDAIKAGHSDVCTIERSGADKRRQESLKGIPTKPGFDRDEWPMAMCEEGGKGASVRYVSSSDNRGAGSWVGNRLSGFADGTRILFIVQ
6EJV_1_k12
0
-3.2
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174
Q9R012
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdMdHdFqSdKpEvHnIlNvApLdEdTpRvTvRnAqHlFvIvNqSqLpSvGpFkKfSfAwNkLkIkGwTfQaDaRpQvGqNqTiNaLiSaIiVdSrSaVwIdHfLdGdAvNvPqPgLkMiGkMgIkIaRpPlPvRvHvTsFvEvNrIcMvQhTpGqLkYiTkIiNfHfVdNfQpSvIcYpEvQlAnHvQvTsSpAdRdYdDdKpDrEdShEsFcEvAvTgGvLwTdPwEdYdLdSdDpFgCsAtPtFdVtKpEpSgRaLkKmYfSmVwKgLwVdEdHwQdHaLdApIvNsGgTmEiFmVtImGtEgItVdDdVmYhVhDd...
GMHFSKEHINALETRTRAHFINSLSGFKSANLIGTQDRQGNTNLSIVSSVIHLGANPPLMGMIIRPPRHTFENIMQTGLYTINHVNQSIYEQAHQTSARYDKDESEFEATGLTPEYLSDFCAPFVKESRLKYSVKLVEHQHLAINGTEFVIGEIVDVYVDDNAVQTDGFIDLQAIDTVAISGLDCYYTGDKLARLPYA
3FGE_1_k12
0
-2.5
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174
P15090
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdWlIlHvElKqSePdKdHdNpSqYwDdIwIpEdKwRdYaNfEpElFlKrMkTiYwTtVwYtQqHgKpKpAqKrTaQiVeItSeLiGaThNqDdPpLlDqVlEkQkAkFkAkFkYkVwKfTfLfTdHdSaGqKlGlIlPvHlIlLlEqHvSaVlLqScGaSfKdNvYgNhYhKrNhSnIlGlLlLlElKlGfTaLlHkTlHdLfNgAwYdTdFdNnDtRmTiVmYgMmAtGmShMnNfNdKlDrFrFlNlIvMvGvVsYvMvDrSsVlFaQgPgNcVvLlEpNdKvYlIsFsEcTaEaGfWkTaYkEdVwEdKaLdKdEp...
EWIHEKSPKHNSYDIIEKRYNEEFKMTYTVYQHKKAKTQVISLGTNDPLDVEQAFAFYVKTLTHSGKGIPHILEHSVLSGSKNYNYKNSIGLLEKGTLHTHLNAYTFNDRTVYMAGSMNNKDFFNIMGVYMDSVFQPNVLENKYIFETEGWTYEVEKLKEDEKGKAEIPQMKDYKVSFNGIVYNEMKGALSSPLEDLYHEEMKYMFPDNVHSNNSGGDPKEITNLTYEEFKEFYYKNYNPKKVKVFFFSKNNPTELLNFVDQYLGQLDYSKYRDDAVESVEYQTYKKGPFYIKKKYGDHSEEKENLVSVAWLLNPKVDLS...
7DIJ_4_k12
0
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8117
Q8N6T7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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7F2J_2_k12
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8200
P0DOX7
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5X5X_4_k12
2
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s640
Q45070
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4D42_1_k12
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702
Q9I700
[OH0][Branch1][C][H][CH2][CH3]
CCO
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4UHO_5_k12
0
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174
Q84HC8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3OSD_1_k12
0
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753
Q9HZM7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5GJK_1_k12
0
-2.6
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753
P9WIL5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIG
3IOC_2_k12
0
-2.1
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17472
Q6YMS4
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
NdMcDvVaIcGvEqRqIvKvRvIvKcEvElHqNvSpTfWwHdYaDpDpEpNdPpYaKdTqWwAaYfHdGtSkYgEdVdKdAkTdGwSdAqSfSfMaIfNlGpVlVlKcLlLlTpKvPvWcDvVpVpPdMlVlTvQvMlArMgTdDtTqTtPlFvGnQlQvRvVvFcKvEvKfVvDrTdRdTfPdRaPfLaPlGlTlRlKvVlMlElIlTlAlEvWlLqWlRcTqLlGpRvNpKpRfPfRaLfCdTdRlEvEvFlTqKvKvVvRvTvNqAhSlAlKvAvAlVsEvDdEpEvFlWvKvLvVlDvRvEqRvEvLqHlKlLvGl...
NMDVIGERIKRIKEEHNSTWHYDDENPYKTWAYHGSYEVKATGSASSMINGVVKLLTKPWDVVPMVTQMAMTDTTPFGQQRVFKEKVDTRTPRPLPGTRKVMEITAEWLWRTLGRNKRPRLCTREEFTKKVRTNASAKAAVEDEEFWKLVDRERELHKLGKCGSCVYNMMGKRGSRAIWYMWLGVRYLEFEALGFLNEDHWFSRENSYSGVEGEGLHKLGYILRDISKIPGGAMYADDTAGWDTRITEDDLHNEEKIIQQMDPEHRQLANAIFKLTYQNKVVKVQRPTPTGTVMDIISRKDQRGSGQVGTYGLNTFTNME...
4HHJ_2_k12
0
-4
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s517
Q9X192
[NH0][Branch1][=C][CH2][CH0][=CH0][Branch1][C][FH0][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][FH0][CH1][Branch1][=N][CH0][=CH0][Branch1][C][FH0][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][FH0][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Ring2][Ring1][N][Ring1][#Branch1]
Cc1cccc2c1NC(c1c(F)cccc1F)N2Cc1c(F)cccc1F
PdIaSfPpIfEdTaVdPdVwKdLwKdPpGpMdDdGfPaKaVdKdQeWdPaLdTaEvEvKcIlKvAlLvVvEvIvCvTvEvMcEvKvEvGqKfIkSfKwIdGdPpEpNqPnYhNaTwPyVkFdAkIdKdKdKpDvSdTdKgWiRdKiLdVtDdFcRvEvLvNlKvRtTtQdDdFdWdEpVlQdLpGdIdPaHdPqAlGqLfKaKqKfKqSdVkTfVkLfDfVfGpDvAqYwFsSrVyPfLhDpEpDvFcRqKsYsTqAkFhTwIrPhSdInNpNpEpTpPpGiItRiYmQtYgNrVtLgPdQvGpWhKnGcSrPsAvIsFs...
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYD...
2B6A_1_k12
1
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78225628
P02945
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OS(O)(O)CCNC1CCCCC1
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3WI7_2_k12
2
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s600
P0DTC1
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CS(=O)(=O)NC(=O)[C@@]1(F)CN(C2NCNc3[nH]c4cc(F)ccc4c32)CC12CCC2
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5SRD_1_k12
1
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5288834
A4U7A6
[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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ACYCRIPACIAGERRYGTCIAQGRLWAFCCACYCRIPACIAGERRYGTCIAQGRLWAFCC
3LO2_1_k12
0
-3.4
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[0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0]
s615
Q9AGP8
[NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][CH2][CH1][=CH0][Branch2][Ring1][Ring2][CH2][OH0][CH0][=CH1][CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][CH3][H][=CH1][CH1][=CH1][Ring1][O][CH1][=CH0][Ring2][Ring1][O][Ring2][Ring1][Ring1]
CNCCc1cccc(OCC2=CCC3=CC=C(N)NC3=C2)c1
EdElKlEvIlLlWlNvElAqKlAvFqIlAcAvClYcQvEvLvGvKnAnAvEcVsKvDvRvLsAvDvIqKnSvEcIcDvLpTaGvSgYdVdHdTdKpEsEsLvElHvGqAqKlMvAqWlRqNqSaNfRlCdIlGqRnLlFcWsNnSqLeNaVeIaDeRaRqDpVdRqTdKpEvEvVvRvDvAlLlFlHvHcIlEqTqAqTcNvNqGqKaIgRhPwTyIkTyIfFyPrPfEaErKvGvEqKdQqVkEfIwWqNdHqQwLqIwRaYfAaGwYdEdSdDpGnEdRtIaGaDwPlAvSrCdSqLvTnAvAvCvEvEvLvGvWdRd...
EEKEILWNEAKAFIAACYQELGKAAEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQAEEAGR...
5G6J_1_k12
1
-9.5
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s666
P0DTC1
[C@@H1][Branch1][S][NH0][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][NH0][Branch1][C][H][NH1][Ring1][=Branch2][CH2][CH2][CH2][NH0][Branch2][Ring1][#Branch1][CH1][CH0][=CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Ring1][O][H][CH2][Ring2][Ring1][O]
OCC1=CN([C@@H]2CCCN(C3NCNc4[nH]ccc43)C2)NN1
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VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
5SOT_2_k12
1
-7.5
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174
Q8ZKF6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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HKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGCIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACG...
1PG3_1_k12
0
-2.8
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753
Q39054
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5G2S_1_k12
0
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s1071
Q97U28
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OC=COCCOC=COCCOCCOCCOCCOC=CO
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4GS9_1_k12
0
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s1080
A0A5S9I252
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CC(C)C[C@@H](NC(=O)OC1CC2(CNC2)C1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
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7T44_3_k12
1
-7.9
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445318
Q9UIF8
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5JAF_1_k12
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439357
P39050
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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4FRO_1_k12
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s13
P96679
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7B3A_2_k12
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161231673
Q460N3
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O=c1[nH]c2sccc2c2cc(O)ccc12
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7OSX_2_k12
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174
Q8ZK57
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4JAL_3_k12
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311
Q8R5C8
[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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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSGTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
5THI_1_k12
0
-3
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8117
P32950
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4YBF_1_k12
0
-2.9
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s246
P15659
[CH0][Branch1][O][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][SH0][Ring1][=Branch1][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][Ring1][=N]
Clc1ccc(C2=CNNC2)s1
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RPLRLPDGPPCSQRSKFLLMDALKLSIEDPSHEGEGIPLYDAIKCMRTFFGWKEPNVVKPHEKGINPNYLLSWKQVLAELQDIENEEKIPRTKNMKKTSQLKWALGEELRSLASWIQNEFNKACELTDSSWIELDEIGEDAAPIEHIASMRRNYFTAEVSHCRATEYIMKGVYINTALLNASCAAMDDFQLIPMISKCRTKEGRRKTNLYGFIIKGRSHLRNDTDVVNFVSMEFSLTDPRLEPHKWEKYCVLEVGDMLLRSAIGHVSRPMFLYVRTNGTSKIKMKWGMEMRRCLLQSLQQIESMIEAESSVKEKDMTKEF...
5V0U_1_k12
2
-5.2
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51
O42652
[CH0][=Branch1][C][=OH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)C(=O)O
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3RQ1_3_k12
2
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753
P24941
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4REL_1_k12
0
-3.6
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7048808
P62695
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch2][Ring1][Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch2][CH2][C@@H1][Ring2][Ring1][C][OH0][H]
Cc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O
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4HN1_4_k12
2
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s702
P00388
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NC1NC(=O)C2=C(NC=C(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2)N1
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7ESE_2_k12
1
-10
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24985573
Q9GK12
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Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
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RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLI...
4KIN_1_k12
1
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753
B8G2L6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
FdGqLfDdLvAvRlVlEvTvLlFlKvRvElLlRvRlFlDcEvLqHaPvRvSqAvQvAqYqRvEvNqRvRvHpWdLvYcGsAdPvLdHvWvMqQqQlWaPfGhNrChPhLfLaVwKdEdAfQwGfAqRwVtTaDtIpDsGrQfQiYfVrDeFqAcLcGvDvSlGlAqMqFqGtHaApQpPpAlVlAvDvAlIlAvRvQvAvRvRpGfSwTaLdMvLdPdTdEvDlSvLvWvVvGlAvElLcAcRvRqFqGvLaPrYdWkQfVkTaTlSwAqTlDqAvNvRqFvVvLlRvLlClRcMlLlSqGvRaDaKeVeVeVeFeNaCq...
FGLDLARVETLFKRELRRFDELHPRSAQAYRENRRHWLYGAPLHWMQQWPGNCPLLVKEAQGARVTDIDGQQYVDFALGDSGAMFGHAQPAVADAIARQARRGSTLMLPTEDSLWVGAELARRFGLPYWQVTTSATDANRFVLRLCRMLSGRDKVVVFNCNYHGSVDESQVEFDAAGRMVPRAGVHPNGVRHATTTRLVEFNDLDALEAALAHGDVAAVLTEPFMTNVGMVPPAEGFHAGLRELTRRHDVALIIDETHTISCGPAGYSGAHGLEPDFFVLGACIAGGIPSAVWGCSQAQAERIWAVLPHFRPGQAINHFG...
5YKT_2_k12
0
-3.4
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62551
E8MF12
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
GdAaGaVaLdGaNfAqAfAqAfDdPdGdPdPqTwRdPwAaHaNaAaApGpVaSpPpEgMiVwQiVaPgAlEaAwQqReIeVeVeLlSaGlDaQlLcDvAlLcClAlLnGvLnQlSnRsIyVqAeAyAaLdPaNpSpSdSdSfQhPdSpYlLsGhTdTsVrHrDpLhPhGhVqGyThRsSqAdPgDnLlRvAvIvAlAvAsHqPtDqLeIyLeGhSaQcGcLrTcPrQvLcYvPvQvLvAvAvIsAhPtTyVhFhTyAyAdPfGwAlDvWsElNvNvLsRcGrVsGcArAnTnAnRnInAvAvVsDvAvLlIvTvGvFlAl...
GAGVLGNAAAADPGPPTRPAHNAAGVSPEMVQVPAEAQRIVVLSGDQLDALCALGLQSRIVAAALPNSSSSQPSYLGTTVHDLPGVGTRSAPDLRAIAAAHPDLILGSQGLTPQLYPQLAAIAPTVFTAAPGADWENNLRGVGAATARIAAVDALITGFAEHATQVGTKHDATHFQASIVQLTANTMRVYGANNFPASVLSAVGVDRPPSQRFTDKAYIEIGTTAADLAKSPDFSAADADIVYLSCASEAAAERAAVILDSDPWRKLSANRDNRVFVVNDQVWQTGEGMVAARGIVDDLRWVDAPVLGNPDESAAAAADP...
7UQ0_2_k12
0
-4.2
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753
Q9BY41
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdPvNdPfVlRfFkVwYkRaVkDaLaRdSdPcEvEvIcFlEaHfGpFfSaTaLlGaDdVdRdNaFlFlEcHqIlLqSvTpNvFhGrRhSdYqFkIaSkTtSaEsTdPpTlAlArIcRqFlFvGqSfWwLaRfEpYpVdPdEdHdPfRdRkAiYkLmYwEiIfRgAaDaQaHqFwYaNfAsRlAlTlGlEqNqLvLlDvLcMvRlQvRvQlVeVdFeDpSaGdDhRpEvMlAsQvMlGsInRlAcLcRqTaSqFeAqYlQsRlEiWiFmTgDnGhPtIgAgAsAqNgVtRfSwAmWfLmVkDgAkVaPfVaElPpGvHaAa...
MPNPVRFVYRVDLRSPEEIFEHGFSTLGDVRNFFEHILSTNFGRSYFISTSETPTAAIRFFGSWLREYVPEHPRRAYLYEIRADQHFYNARATGENLLDLMRQRQVVFDSGDREMAQMGIRALRTSFAYQREWFTDGPIAAANVRSAWLVDAVPVEPGHAHHPAGRVVETTRINEPEMHNPHYQELQTQANDQPWLPTPVHLSIPQAASVADVSEGTSASLSFACPDWSPPNPLDKCIAEKIDNYNLQSLPQYASSVKELEDTPVYLRGIKTQKTFMLQADPQNNNVFLVEVNSSFPQTIFFWDVYQRICLKDLTGAQIS...
4TLV_1_k12
0
-3.4
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62551
P01903
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8QJM_1_k12
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6503
O15382
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7H85_3_k12
0
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