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
174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5D24_2_k12
0
-2
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s726
B0R5M0
[C@@H1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][=Branch1][H]
NCC1N[C@H](Cc2ccc(O)cc2)C(=O)N1CC=O
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8Q79_1_k12
1
-7.1
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s355
O76202
[C@@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH1][=CH1][CH2][CH2][CH1][=CH1][CH3][Branch2][Ring1][Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH1][=CH1][CH2][CH2][CH3][CH2][OH0][P@@][=Branch1][C][=OH0][...
CC=CCCC=CCCC=CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCC
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7BJV_3_k12
1
-7.2
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444205
P08169
[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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1SYO_3_k12
0
-4.4
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s10
P15700
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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1UKZ_1_k12
1
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s123
P25321
[CH0][Branch2][Ring1][Ring2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][CH2][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][Branch2][=CH1][CH1][=CH1][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring2][Ring1][=Branch1][Ring1][#Branch1]
O=S(=O)(c1cccc2c1=CCNC=2)N1CCCNCC1
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GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPK...
5O0E_2_k12
1
-9.1
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
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7QMD_1_k12
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985
P41222
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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3O2Y_2_k12
2
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5288834
P04629
[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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5UXE_2_k12
0
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s162
P39587
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3JZT_1_k12
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311
P02689
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3NR3_3_k12
0
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s583
D3QY10
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CC1=C(CN2NC(C)SC2=O)C(C)NO1
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5QRM_1_k12
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177
P00339
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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9LDB_2_k12
0
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63648807
P09960
[CH3][CH0][=CH0][Branch1][C][FH0][CH1][=CH0][Branch1][=C][CH2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=C]
Cc1ccc(CS(N)(=O)=O)cc1F
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MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
5RHU_1_k12
0
-4.5
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965
P08482
[CH2][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)O
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6ZG9_2_k12
0
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s675
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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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7D2F_1_k12
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712
P02185
[CH2][=OH0]
C=O
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1DO4_1_k12
0
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5288834
P08594
[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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8C4X_2_k12
0
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s624
Q57556
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Cc1ccc(S[C@@H]2NC=CC=C2C(=O)O)cc1
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MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDL
5QER_2_k12
2
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172331989
Q939D2
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NNC(=O)C1=CCNC=C1
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5KSN_2_k12
2
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s4
Q16651
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O=C(NC[C@@H]1Cc2ccccc2CN1C1=C(F)NC=CN1)C1C=CC=C2NNC=C21
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8UDI_1_k12
1
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8172
P01857
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5V3C_4_k12
0
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54294271
Q32ZE1
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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12299893
P84751
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1PP9_6_k12
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s146
P83973
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5TEN_2_k12
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446322
Q9Y271
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1INF_2_k12
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P03300
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4NLO_1_k12
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25200500
Q99986
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O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
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5HJE_1_k12
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174
254634
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1Y2D_1_k12
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s731
P0DTC1
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5SRB_2_k12
1
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679
P07711
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7EAS_2_k12
0
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2758
Q6P9V9
[OH0][C@@][Branch1][C][CH3][CH2][CH2][C@H1][Branch1][Branch1][CH2][CH2][Ring1][#Branch1][C@][Ring1][=Branch2][Branch1][C][CH3][CH3]
CC1(C)O[C@]2(C)CC[C@H]1CC2
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4L6G_1_k12
2
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s425
828241
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Cc1cc2c(cc1C)N(C1=CC3NC(N)NC(N)=C3C=C1)C(C1NC=CS1)N2
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4LAE_1_k12
1
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s1054
P31510
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O=P(O)(O)[C@@H](CCCc1cccc(Oc2ccccc2Cc2ccccc2)c1)S(O)(O)O
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3ACY_1_k12
1
-10.4
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174
O95831
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6OX1_1_k12
0
-2.6
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s526
Q0P8I7
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NC1NC(=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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SKKVLITGGAGYIGSVLTPILLEKGYEVCVIDNLMFDQISLLSCFHNKNFTFINGDAMDENLIRQEVAKADIIIPLAALVGAPLCKRNPKLAKMINYEAVKMISDFASPSQIFIYPNTNSGYGIGEKDAMCTEESPLRPISEYGIDKVHAEQYLLDKGNCVTFRLATVFGISPRMRLDLLVNDFTYRAYRDKFIVLFEEHFRRNYIHVRDVVKGFIHGIENYDKMKGQAYNMGLSSANLTKRQLAETIKKYIPDFYIHSANIGEDPDKRDYLVSNTKLEATGWKPDNTLEDGIKELLRAFKMMKVNRFANSKKVLITGGA...
6VO6_4_k12
1
-8.6
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7059437
C3LLS7
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4EG2_1_k12
1
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177
P15121
[CH1][=Branch1][C][=OH0][CH3]
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4OP6_1_k12
0
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6503
W8JMV4
[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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MGTIEISSPSKTHILAFPFPEKGHINPMLHLCNRLASKGFRVTLITTISTYKDVKNKIINLESIPDGTLGMNGYFNQFKNSVTESVAGIIEEYKLGHDFPPPKVLIYDSTMPWMLDVAHGHGILGASLFTQPCCVSVVYYHMLQIDFHREQSSSSKVLLLPCLPPLEDRDLPEFDYFKEDSGFVSNLLLNQFLNIDKIDYVLFNTFEMLESEIANWMSNKWKILTIGPTAPTALFETNTEVCMKWLDEREPNSVIYVSFGSIASLTEQQMEEISQALFTTNFNFLWVVREEERTKLPNNPSSESFTTAAGKLGLIINWCP...
7W10_2_k12
0
-4.4
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s54
P21836
[C@@H1][Branch2][Ring1][Ring1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Br...
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
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ALRLPRFSQGIAQDPTTRRIWFGIATAHDFESHDDITEGRLYQNIFASHFGQLAIIFLWTSGNLFHVAWQGNFEAWVQDPFHVRPIAHAIWDPHFGQPAVEAFTRGGALGPVNIAYSGVYQWWYTIGLRTNEDLYTGAIFLLFLSFISLLAGWLHLQPKWKPSVSWFKNAESRLNHHLSGLFGVSSLAWAGHLVHVAIPGSRGEYVRWNNFLDVLPYPQGLGPLLTGQWNLYAQNPSSSNHLFGTTQGAGTAILTILGGFHPQTQSLWLTDMAHHHLAIAFLFLIGGLMYRTNFGIGHSIKYILEAHIPPGGRLGRGHKG...
4Y28_5_k12
1
-7.6
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s459
Q03405
[NH0][Branch1][C][H][NH0][Branch1][N][C@H1][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH0][Branch1][C][CH3][=CH0][Ring1][S][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CC1=C(c2ccccc2)NN(C2CCNCC2)C(=O)C1
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6G27_1_k12
1
-8.9
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174
B8G5D6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SCKGRCFELQPDCRCDNLCKSYTSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLARGDCCTNYQVVCKGESHWVDDDCEEIKAAECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHSPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLFNHRWWGGQPLWITATKQGVKAGTFFWSVVIPHERRILTILQWLTLPDHERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKIVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLV...
4ZG9_4_k12
0
-3.3
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145531892
915271
[NH0][Branch1][C][H][CH2][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][CH1][=CH1][Ring1][#Branch2]
OCC1=CC=CNC1
LdAvAvAvLvCvQvAvLd
LAAALCQAL
8GBM_2_k12
0
-2.4
[0,0,0,0,1,0,0,0,0]
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[0,1,0,0,0,1,0,0,0]
[0,1,0,0,1,0,0,0,0]
[0,1,0,0,1,1,0,0,0]
s1062
Q9NTG7
[NH0][Branch2][Ring1][Branch1][C@H1][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][N][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][P][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Bran...
OC[C@H]1O[C@@H](N2CNC3=C(NCCCCc4ccccc4)NCNC32)[C@H](O)[C@@H]1O
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GIYYTPKIIVDYIVKKTLKNHDIIKNPYPRILDISCGCGNFLLEVYDILYDLFEENIYELKKKYDENYWTVDNIHRHILNYCIYGADIDEKAISILKDSLTNKKVESDIKINLFCCDSLKKKWRYKFDYIVGNPPYIGHKKLEKKYKKFLLEKYSEVYKDKADLYFCFYKKIIDILKQGGIGSVITPRYFLESLSGKDLREYIKSNVNVQEIVDFLGANIFKNIGVSSCILTFDKKKTKETYIDVFKIKNEDICINKFETLEELLKSSKFEHFNINQRLLSDEWILVNKDDETFYNKIQEKCKYSLEDIAISFQGIITGC...
8CY0_2_k12
1
-9.1
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92332561
P27707
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][...
O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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7ZI1_2_k12
1
-9
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s631
P0AEX9
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6UUY_3_k12
1
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s83
P28720
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4KIK_1_k12
1
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311
Q9K3S8
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6RG9_1_k12
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4867
P49419
[CH2][Branch1][#C][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCOCCO
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6FNE_2_k12
0
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s192
P01903
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1WNB_1_k12
1
-11
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s527
P03367
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COc1ccccc1[C@@H](Br)C(=[NH+]C(=O)c1ccc(N(O)O)cc1)C(=O)N1CCCCC1
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MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHASPHHTALRQAILAWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISALTFGRETVLEYLVSFGVWIRTPPAYRPPNAPILMDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHASPHHTALRQAILAWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISALTFGRETVLEYLVSFGVWIRTPPAYRPPNAPI
4G93_1_k12
1
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767
Q02219
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
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6LAA_3_k12
0
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s704
O06059
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O=S(=O)(NC[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1)C1=C2C=CNC=C2CC=C1
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SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEE...
2C1B_1_k12
1
-10.5
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174
P00489
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RESPAEHGYYMPAEWDSHAQTWIGWPERQDNWRHNALPAQRVFAGVAKAISKFEPVTVCASPAQWENARKQLPEDIRVVEMSMNDSWFRDSGPTFIVRKRNRNIAGIDWNFNAWGGANDGCYNDWSHDLLVSRKILALERIPRFQHSMILEGGSIHVDGEGTCLVTEECLLNKNRNPHMSKEQIEEELKKYLGVQSFIWLPRGLYGDEDTNGHIDNMCCFARPGVVLLSWTDDETDPQYERSVEALSVLSNSIDARGRKIQVIKLYIPEPLYMTEEESSGITQDGEAIPRLAGTRLAASYVNFYIANGGIIAPQFGDPIR...
1VKP_1_k12
0
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5232593
P00760
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASNIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLN...
4AOR_1_k12
0
-2.8
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176
O66529
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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NLYFQSNAMLLPTDLSENSFKVLEYLGDFKKVGVEEIGVLFVINLTKLGIDIDHYIDEMSEKAEEVLPEVAQKIEAAGIKAEVIKPFPAGDPVVEIIKASENYSFIAMGSRGASKFKKILLGSVSEGVLHDSKVPVYIFKHDMVVNSLFDRVLVAYDFSKWADRALEYAKFVVKKTGGELHIIHVSEDGDKTADLRVMEEVIGAEGIEVHVHIESGTPHKAILAKREEINATTIFMGSRGAGSVMTMILGSTSESVIRRSPVPVFVCKRGDDE
3LOQ_1_k12
0
-2.6
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4RZE_1_k12
0
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174
P60799
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8QOC_1_k12
0
-2.3
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284
P06010
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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3CJ8_1_k12
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356
Q93SW9
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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6W7C_2_k12
0
-3.1
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1567
Q84HB6
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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GAMWHTHSEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEICEAFTKVGQPKTLNEIKRILS
6SPT_1_k12
0
-1.9
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s17
P20509
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OCCN1CCN(CCS(O)(O)O)CC1
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GAMDPDVRCINWFESHGENRFLYLKSRCRNGETVFIRFPHYFYYVVTDEIYQSLSPPPFNARPLGKMRTIDIDETISYNLDIKDRKCSVADMWLIEEPKKRSIQNATMDEFLNISWFYISNGISPDGCYSLDEQYLTKINNGCYHCDDPRNCFAKKIPRFDIPRSYLFLAIACHFDKKFPSVFINPISHTSYCYIDLSGKRLLFTLINEEMLTEQEIQEAVDRGCLRIQSLMEMDYERELVLCSEIVLLRIAKQLLELTFDYVVTFNGHNFDLRYITNRLELLTGEKIIFRSPDKKEAVHLCIYERNQSSANTTFHVNNN...
5N2H_2_k12
0
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s120
P43220
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CC1(C)CC([C@H](NC2=CC=C(N3C=C(C(F)(F)F)NC3)NC2)c2ccc(C(=O)NCCC(=O)O)cc2)C1
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SPEEQLLFLYIIYTVGYALSFSALVIASAILLGFRHLHCTRNYIHLNLFASFILRALCVFFKDAALKWLSYQDSLACRLVFLLAQYCVAANYYWLLVEGVYLYTLLAFSEQWIFRLYVAIGWGVPLLFVVPWGIVKYLYEDEGCWTRNSNMNYWLIIRLPILFACIVNFLIFVRVICIVVSKLKANLMCKTDIAFRLAKSTLTLIPLLCTHEVIFAFVMDRFIKLFTELSFTSFQGLMVAILYCFVNNEVQLEFRKSWERWRLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVI...
5VEW_2_k12
1
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108042
P02619
[CH1][=Branch1][P][=CH1][CH0][=Branch1][C][=OH0][OH0][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2]
O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1
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SHMATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFDAEY
4GQ0_2_k12
1
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174
O75874
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5LGE_3_k12
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5OAJ_1_k12
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176
P03116
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4H47_1_k12
0
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s41
P12931
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1F0T_1_k12
1
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7JKZ_1_k12
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7UQW_2_k12
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7V58_3_k12
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444205
P36544
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5OUI_2_k12
0
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s101
P29274
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][N][C@H1][OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch1][H][CH1][=CH1][Ring1][S]
Nc1ccc([C@@H]2NCNO2)cc1
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MGPGFDFAQAIMKKNTVIARTEKGEFTMLGVYDRVAVIPTHASVGEIIYINDVETRVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRCEDDYNDAVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAGQCGGVVTTTGKVIGIHVGGNGAQGFAAMLLHSYFTDGPGFDFAQAIMKKNTVIARTEKGEFTMLGVYDRVAVIPTHASVGEIIYINDVETRVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRCEDDYNDAVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMY...
7GPE_1_k12
2
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867
P08246
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5A8Y_4_k12
0
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92209620
Q54277
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4KHV_1_k12
1
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753
P02689
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4A1H_2_k12
0
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445395
P27487
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8QYW_1_k12
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s921
Q9Y5S2
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3TKU_2_k12
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P29476
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2J7F_2_k12
0
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444279
P15379
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DLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRKSAEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLLGWFGNAQLGPIYLGSLGVLSLFSGLMWFFTIGIWFWYQAGW...
4IN5_3_k12
0
-4.8
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s76
P35963
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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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PTLQRDVAIVGAGISGLAAATALRKAGLSVAVIEARDRVGGRTWTDTIDGAVLEIGGQWVSPDQTALISLLDELGLKTFERYREGESVYISSAGERTRYTGDSFPTNETTKKEMDRLIDEMDDLAAQIGAEEPWAHPLARDLDTVSFKQWLINQSDDAEARDNIGLFIAGGMLTKPAHSFSALQAVLMAASAGSFSHLVDEDFILDKRVIGGMQQVSIRMAEALGDDVFLNAPVRTVKWNESGATVLADGDIRVEASRVILAVPPNLYSRISYDPPLPRRQHQMHQHQSLGLVIKVHAVYETPFWREDGLSGTGFGASEV...
2YG6_2_k12
1
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8914
P84751
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][OH0][H]
CCCCCCCCCO
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5EBW_2_k12
0
-4.1
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6386
Q8NK89
[C@][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
CC(C)(C)O
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5D6F_2_k12
0
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444205
Q88ND5
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3BT6_1_k12
0
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s262
B4RNT1
[NH0][Branch1][S][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH0][Branch1][C][ClH0][=CH1][Ring1][Branch2][CH2][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][CH3][=CH0][Branch1][C][CH3][CH1][=CH0][Ring2][Ring1][Branch1][Ring1][Branch2]
Cc1cc2c(cc1C)N(Cc1ccc(Cl)c(Cl)c1)CN2
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3UIC_2_k12
1
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P04746
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447315
P41143
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177
Q01738
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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4PK3_2_k12
0
-1.8
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s831
P23919
[C@@H1][Branch2][Ring2][=N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][C][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][Ring1][=Branch1][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][OH0][C@@H1][Branch2][Ring2][C]...
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@](=O)(O)OC[C@@H]1O[C@@H](N2CNC3=C(O)NC(N)NC32)[C@H](O)[C@@H]1O
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RPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVNLHVLGGRQMHWPPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVNLHVLGGRQMHWPPG
5KMB_1_k12
1
-9.7
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174
P05091
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DOL_1_k12
0
-2.2
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s898
P42556
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NC1=C([C@H]2CC=CCC2)NC2=C(N1)NC(N)NC2N
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s1112
Q04957
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3GI2_2_k12
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8200
P49336
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3PEA_2_k12
0
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174
P12497
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4F7N_1_k12
0
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