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
8182
Q9BZX2
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC
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AGLVVNDNDLRNDLAWLSDRGVIHLSLSTWPLSQEEIARALKKAKPSYSSEQVVLARINQRLSALKADFRVTGYTSTDQPGTPQGFGQTQPADNSLGLAFNNSGEWWDVHLQGNVEGGERISNGSRFNANGAYGAVKFWNQWLSFGQVPQWWGPGYEGSLIRGDAMRPMTGFLMQRAEQAAPETWWLRWVGPWQYQISASQMNQYNAVPHAKIIGGRFTFSPIQSLELGASRIMQWGGKGRPESLSNFWDGGNQLAGFDFKFKLEPTLGWPVSFYGQMIGEDESGFLPSANMFLGGIEGHHGWGKDAVNWYLEAHDTRTN...
2YNK_2_k12
0
-3.9
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445184
Q9FDN6
[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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6L8Q_2_k12
0
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753
P14489
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6ZW1_1_k12
0
-2.5
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129306345
P02701
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O=C(O)CCCC[C@@H]1SC[C@@H]2NC(O)N[C@@H]21
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2UZ2_2_k12
1
-7.8
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8200
Q13627
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6T6A_1_k12
0
-3.3
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8117
P15090
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4YB6_2_k12
0
-2.6
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s48
P00366
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ADREDDPNFFKMVEGFFDRGASIVEDKLVEDLKTRETEEQKRNRVRGILRIIKPCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDEVKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTDNELEKITRRFTMELAKKGFIGPGVDVPAPDMSTGEREMSWIADTYASTIGHYDINAHACVTGKPISQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFGDKTFAVQGFGNVGLHSMRYLHRFGAKCVAVGESDGSIWNPDGIDPKELEDFKLQHGTILGFPKAKIYEGSILEVDCD...
6DHD_1_k12
1
-10.5
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12374
P00396
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
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8AUP_2_k12
0
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77775
118769
[CH2][Branch1][Ring1][CH1][=OH0][SH0][H]
O=CCS
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1W6Y_1_k12
0
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131799562
P0DMH7
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6A2W_6_k12
0
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8200
Q939D2
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3ISY_1_k12
0
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753
Q56952
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5ZHA_2_k12
0
-3
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s341
P0ABQ6
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1RX9_1_k12
1
-11.1
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s209
Q76LV2
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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6O5M_2_k12
1
-8.9
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177
Q83883
[CH1][=Branch1][C][=OH0][CH3]
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5W89_1_k12
0
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5288845
P08236
[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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3HN3_2_k12
0
-3
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676771
A0A0K2VM55
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COc1ccc(C(=O)NCC(N)=O)cc1
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5RZP_1_k12
2
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s807
P42330
[C@@H1][Branch2][Ring2][=Branch1][CH2][NH0][Branch2][Ring1][#Branch2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][SH0][Ring1][=Branch1][CH1][=CH1][Ring1][#Branch2][CH2][C@@H1][Branch1][C][CH3][CH2][CH3][Branch1][Ring1][OH0][H][C@H1][Branch1][#Branch2][CH2...
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2QI4_2_k12
1
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9347
Q49117
[CH2][Branch2][Ring2][Branch2][CH2][CH0][=Branch2][Ring2][C][=CH1][CH2][CH2][CH0][=Branch2][Ring1][#Branch2][=CH1][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Ring1][N][=OH0][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branc...
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1Z9K_1_k12
1
-7.6
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440552
P15121
[C@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
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4ZBV_6_k12
2
-5.3
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753
Q23760
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5DFD_1_k12
0
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8117
Q6GI75
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5ZUR_1_k12
0
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174
P63086
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3VKM_1_k12
0
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5414
P07711
[CH2][Branch1][O][CH2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCCCCCCCOCCOCCOCCOCCO
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MAPKDNTWYTGAKLGWSQYHDTGLINNNGPTHENKLGAGAFGGYQVNPYVGFEMGYDWLGRMPYKGSVENGAYKAQGVQLTAKLGYPITDDLDIYTRLGGMVWRADTYSNVYGKNHDTGVSPVFAGGVEYAITPEIATRLEYQWTNNIGDAHTIGTRPDNGMLSLGVSYRFG
1BXW_1_k12
0
-3.6
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753
P34897
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4PVF_1_k12
0
-3.9
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174
J7MFT5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5XN9_1_k12
0
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174
Q9NP87
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5TYC_2_k12
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s621
Q7K4Y6
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6G73_1_k12
2
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s241
Q3Z053
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1N3S_1_k12
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323
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4UTL_2_k12
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64689
P21836
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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5T03_2_k12
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753
P06608
[CH1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1JSL_2_k12
0
-2.4
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445395
P77258
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4AEO_1_k12
1
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753
O52866
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4DMH_1_k12
0
-3.9
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6503
P18031
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NC(CO)(CO)CO
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7MND_2_k12
0
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s331
P25114
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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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1HW8_2_k12
2
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717274
O60885
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CS(=O)(=O)N1CCN(Cc2ccco2)CC1
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5RWW_2_k12
2
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753
O34453
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4H2V_2_k12
0
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165430608
O75367
[NH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH2][C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][C][H][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][NH0][Branch1][C][H][CH2][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
O=C(CC(c1ccccc1)c1ccccc1)NC[C@H](O)CNCC1CCCCC1
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7Q1P_1_k12
1
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7WPX_3_k12
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Q2G1Q2
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5AG2_2_k12
0
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174
P30405
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4GT6_1_k12
0
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444205
P00533
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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DCPECTLQENPFFSQPGAPILQCMGCCFSRAYPTPLRSKKTMLVQKNVTSESTCCVAKSYNRVTVMGGFKVENHTACHCSTCYYHKSKEPLRPRCRPINATLAVEKEGCPVCITVNTTICAGYCPTMTRVLQGVLPALPQVVCNYRDVRFESIRLPGCPRGVNPVVSYAVALSCQCALCRRSTTDCGGPKDHPLTCDDDIELTQSPKSMSMSVGERVTLSCKASETVDSFVSWYQQKPEQSPKLLIFGASNRFSGVPDRFTGSGSATDFTLTISSVQAEDFADYHCGQTYNHPYTFGGGTKLEIKR
1QFW_1_k12
2
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s663
B1MTG7
[NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][P][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][OH0][Ring1][Branch1][=CH1][CH1][=CH0][Ring1][S][NH0][Branch1][C][H][CH1][=CH1][Ring2][Ring1][=Branch1]
O=C(NCc1ccco1)c1ccc2c(c1)NC=CN2
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4BDC_2_k12
1
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5288845
P14420
[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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1JLT_1_k12
0
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177
P52704
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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3EG6_1_k12
0
-1.8
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s1062
P24397
[OH0][=CH0][NH0][Branch1][Ring2][CH2][CH1][=CH2][NH0][Branch2][Ring1][#Branch1][C@@H1][NH0][Branch1][C][H][CH0][Branch1][#Branch2][C@@][Branch1][C][CH3][Branch1][C][CH3][OH0][H][=CH1][CH1][=CH1][Ring1][N][CH1][NH0][Branch1][C][H][CH1][Branch2][Ring1][=N][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][FH0][=CH0][Branch...
C=CCN1C(=O)C2=CNC(Nc3ccc(N4CCN(C)CC4)c(F)c3)NC2N1[C@H]1C=CC=C(C(C)(C)O)N1
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5VD7_1_k12
1
-11
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174
P06820
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3UND_1_k12
0
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311
P09373
[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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MITNEQDLKMFLLSKGASKEVIASIISRYPRAITRTPENLSKRWDLWRKIVTSDLEIVNILERSPESFFRSNNNLNLENNIKFLYSVGLTRKCLCRLLTNAPRTFSNSLDLNKQMVEFLQAAGLSLGHNDPADFVRKIIFKNPFILIQSTKRVKANIEFLRSTFNLNSEELLVLICGPGAEILDLSNDYARRSYANIKEKLFSLGCTEEEVQKFVLSYPDVIFLAEKKFNDKIDCLMEENISISQIIENPRVLDSSISTLKSRIKELVNAGCNLSTLNITLLSWSKKRYEAKLKKLSR
3N7Q_1_k12
0
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s38
P07813
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CC(C)C[C@H](N)C(=O)NS(O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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5ON2_1_k12
1
-9.5
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444205
P24941
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2RL9_1_k12
0
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7SRV_1_k12
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2B67_2_k12
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5FXC_1_k12
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P02945
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3D84_2_k12
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5U7S_1_k12
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Q8Y8D7
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Q3V4T6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4CC1_3_k12
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P11387
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1RR8_1_k12
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446875
734323
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O[C@H]1[C@H](O)COC[C@@H]1O
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2YFZ_2_k12
0
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445184
P0DTC1
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4WI2_1_k12
0
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444205
A4GCL9
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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DTICIGYHANNSTDTVDTLLEKNVTVTHSVNLLEDSHNGKLCKLKGIAPLQLGKCNIAGWLLGNPECDSLLPARSWSYIVETPNSENGACYPGDFIDYEELKEQLSSVSSLERFEIFPKESSWPNHNTLKGVTASCSHGGKSSFYRNLLWLTKTGDSYPKLTNSYVNNKGKEVLVLWGVHHPSSSNEQQSLYHNVNAYVSVVSSNYNRRFTPEIAARPKVRDQPGRMNYYWTLLEPGDTIIFEATGNLIAPWYAFALSRGFGSSIIISNASMHECNTKCQTPQGAINSSLPFQNIHPVTIGECPKYVRSTKLRMVTGLRN...
6MYA_1_k12
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s1108
P41182
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7ZWW_1_k12
2
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s64
Q65JX9
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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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MDKVIQELKDLQVGKVLENEPLANHTTIKIGGPADCLVIPKDIQAVRDTMEVVKNHGVQWRAIGRGSNLLVLDEGIRGVVIKLGAGLDHMEIDGEQVTVGGGYSVVRLSTGISKKGLSGLEFASGIPGSVGGAVYMNAGAHGSDISRILVKALILFEDGTMEWLTNEEMEFSYRTSILQNKRPGICLEAVLQLEQKERDAIVAQMQKNKDYRKETQPVSNPCAGSIFRNPLPDHAGRLVEQAGLKGHRIGGAKVSEMHGNFIVNAGGATAKDVLDLIAFIQKTIKEKYDIDMHTEVEIVGEK
4PYT_1_k12
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s629
Q8DPI2
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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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7BVJ_1_k12
1
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s446
P05311
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CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC
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ALRIPRFSQGIAQDPTTRRIWFGIATAHDFESHDDITEGRLYQNIFASHFGQLAIIFLWTSGNLFHVAWQGNFEAWVQDPFHVRPIAHAIWDPHFGQPAVEAFTRGGALGPVNNAYSGVYQWWYTIGLRTNEDLYTGAIFLLFLSFISLLAGWLHLQPKWKPSVSWFKNAESRLNHHLSGLFGVSSLAWAGHLVHVAIPGSRGEYVRWNNFLDVLPYPQGLGPLLTGQWNLYAQNPSSSNHLFGTTQGAGTAILTILGGFHPQTQSLWLTDVAHHHLAIAFLFLIGGLMYRTNFGIGHSIKYILEAHIPPGGRLGRGHKG...
3LW5_3_k12
2
-6.5
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174
Q4UMH6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5CER_1_k12
0
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s146
P16094
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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6LOW_2_k12
1
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s513
P20178
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NC1=C2NCN([C@H]3CC[C@@H](COP(O)O)O3)C2NCN1
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3SQ4_1_k12
2
-6.3
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s507
Q3YY33
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1KZJ_1_k12
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444205
P82995
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6FIF_1_k12
0
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5288834
Q05320
[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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4R03_1_k12
0
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174
P27756
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5288834
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s926
P00533
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4XV9_1_k12
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679
P01854
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDpMqLaNpPdNdYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQqArGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsTrPwKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RL0_1_k12
0
-1.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
8117
P0DOX7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
TdVqReVeAeIeNeGaFqGdRlIqGnRlNlVlVvRlAcLcYvEvSvGvRvRvAvEpIyTdVhVaAeIyNeEaLqAdDdAqAvGvMsAqHvLvLsKqYaDdTdSqHdGgRgFrApWfEdVwRdQdEdRdDqQwLiFaVtGnDnDdAtIhRgVyLhHhEdRdSdLlQqSvLdPqWcRqEvLvGqVhDaVeVyLeDyCeTnGvVpYaGfSeRpEvHsGqEvAsHnIvAvAnGpAhKqKaVyLeFySlHaPqGgSpNdDdLaDlAeTeVdVlYpGlVpNpQlDvQvLdRaAlEpHrRrIyVySyNpAhSfAlTvTlNsSaIcIl...
TVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASATTNSIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWG...
2X5K_1_k12
0
-2.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
Q92974
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdSvQqYkQdVwGdPaLfLpGdSaGdGlFqGaStVkYtSwGiIaRgVvSvDpNrLaPtVkAiIkKgHkVdEfKpDvRsIaSdDaWdGdEpVhPgMvEvVvVvLlLlKvKlVlSqSpGdFdSaGlVaIwRhLfLpDdWkFdEdRdPpDtSiFiVmLtIiLtEhRdPaEpPpVkQdDfLqFlDvFvIlTvEvRvGpAaLaQdElElLlAlRlSqFqFlWvQrVvLlErArVqRvHsCsHvNvCsGqVkLfHqRqDaIdKaDrErNqIwLmIaDnLlNqRqGlEgLiKhLgIdDhFsGsSfGiAdLrLaKdDaTdVkYdTqDd...
ESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGEVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
4LM5_1_k12
0
-3
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174
P04637
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8QWL_1_k12
0
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13250
O95180
[CH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][P]
CCOC(=O)c1cc(O)c(O)c(O)c1
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4JUI_3_k12
0
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s742
P56373
[CH0][Branch2][Ring1][Branch2][CH2][CH2][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][O][=CH1][CH0][Branch1][N][NH0][Branch1][C][CH3][CH2][CH2][NH0][Branch1][C][CH3][H][=CH1][CH1][=CH1][Ring2][Ring1][#Branch2]
CNCCN(C)c1cccc(CCC2C=C(C)C=C(N)N2)c1
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4UH7_3_k12
2
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177
Q8BHN3
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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5K18_1_k12
0
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s137
Q9ZAG3
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O=C(NC1=CNCC=C1)C1=C2NC(c3ccsc3)NC2NC=C1
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4DIT_1_k12
1
-8.8
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s1083
Q16539
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NC(=O)C1=C(NC(=O)NCCCCN2CCCC2)SNC1OCc1c(F)cc(Br)cc1F
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3L8S_1_k12
1
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174
A0QS66
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6VVS_1_k12
0
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679
P08709
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5G3M_1_k12
0
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753
P56817
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1O66_1_k12
0
-3
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s866
Q9QSQ7
[OH0][Branch2][Ring1][=Branch2][CH0][=CH0][Branch1][C][ClH0][CH1][=CH0][Branch1][N][CH1][OH0][CH2][C@H1][Branch1][C][CH3][NH0][Ring1][=Branch1][H][CH1][=CH1][Ring1][=C][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][OH0][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1]
CC1=CC(CCCCCCCOc2ccc(C3N[C@@H](C)CO3)cc2Cl)ON1
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2RM2_1_k12
1
-10
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176
P42556
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6GD4_3_k12
0
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7ANC_1_k12
1
-9.8
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3776
P49330
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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5WT5_1_k12
0
-2.4
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753
P41595
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3RXC_1_k12
0
-3.3
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s143
P00533
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3VJN_1_k12
2
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753
P14324
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6VZA_2_k12
0
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657096
Q45499
[OH0][Branch1][=C][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCCOCCOCCOCCOCCO
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GITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYE
4NB7_5_k12
0
-3.5
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90655273
Q6P9V9
[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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5SB4_2_k12
0
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753
Q06187
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSAYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDAN
6AUA_2_k12
0
-4.4
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5232593
P03372
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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GATTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGLGRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAALPFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADGEIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVTASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQLPAKLRSEPLKFDAPQLLTLPDVFPNGLANKYTFGPIGELWYRKSGTYRGKVQNLTQFYHPLDMFGEWN...
4P8L_1_k12
0
-2.5
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