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
s85
Q63T71
[OH0][=CH0][CH2][CH2][CH2][CH1][CH0][Ring1][=Branch1][=CH0][Branch2][Ring1][#Branch2][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH0][=CH0][Branch1][=Branch1][NH0][Ring1][=Branch1][CH2][CH3][CH1][=CH1][CH1][=CH1][Ring1][=Branch2][CH0][Branch1][=C][CH0][=Branch1][C][=OH0][OH0][CH2][C@@H1][OH0][CH...
CCn1c2ccccc2c2cc(C3=C4C(=O)CCCC4NC(C)=C3C(=O)OC[C@H]3CC=CO3)ccc21
DdIaIwIfAaTaKqNqGgKiVeRaGwMdNwLdTdVdFpGnGfTtVkTiAkFqLaGwIaPaYqAfQdPqPcLaGqRqLnRfFqKaKaPtQhSgLhThKhWdShDdIyWhNyArTyKdYhAdNaSaCeCdQaNdIaDqQdSpFdPpGpFqHcGlSrEcMlWfNaPdNpThDhLySdEsDrCfLwYtLkNmVkWiIaPgApPvKgPaKaNaAaTeVeLeIeWeIfYeGdGdGlFlQgTgGgTdScSpLrHpVlYnDdGqKnFlLlAcRhVqEvRvVhImVyVmSyMtNhYfRhVgGfAcLsGqFaLqAdLpPfGpNdPnEsAn...
DIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVN...
5K5E_4_k12
1
-12
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174
P03147
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DO9_2_k12
0
-2.9
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753
O57899
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SLLGITADKITSFADWYSQVIVKSEMIEYYDISGCYILRPWSYFIWETIQSVFDQKIKQHDVQNAYFPIFVTQKKLETEKDHVEGFSPEVAWVTKSGKSDLAEPIAIRPTSETIMYPYFAKWIRSHRDLPLKINQWTSIVRWEFKHPTPFIRTREFLWQEGHTAHSTRKEALEMVDIILNEYASIYEDLLATPVVKGTKSENEKFPGGDITKSIEGFIPEIGRAVQAATSHLLGQNFSKMFGVEFEDEKGNKEYAHQTSWGLTTRAIGVMIMTHGDNKGLVLPPKVAPVQVIIIPIIFKTVITEEQKKICNEVECILKKA...
5F9Z_1_k12
0
-2.9
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444205
P04058
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6H14_3_k12
0
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4369116
O43175
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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4UG7_3_k12
2
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81860
O75689
[CH2][Branch1][#Branch1][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
CCOCCOCCOCCOC
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4KXZ_1_k12
0
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Q15485
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4R9J_1_k12
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753
P58154
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8F7V_2_k12
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6503
843198
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NC(CO)(CO)CO
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3HSS_3_k12
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6665
Q9Y233
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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4XP5_1_k12
1
-7.7
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679
Q8JUX6
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7H71_1_k12
0
-1.7
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753
P26840
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7UUM_3_k12
0
-2.2
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753
P05027
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DP1_2_k12
0
-3.3
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1110
P35120
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
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4HA4_1_k12
0
-3.2
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174
Q22000
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6FTM_2_k12
0
-2.6
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176
P40871
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7OY3_2_k12
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176
Q02219
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7AGV_1_k12
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12000813
P11838
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NNTATLCLGHHAVANGTLVKTMSDDQIEVTNATELVQSISMGKICNKSYRILDGRNCTLIDAMLGDPHCDAFQYESWDLFIERSNAFSNCYPYDIPDYASLRSIVASSGTVEFTAEGFTWTGVTQNGRSGACKRGSADSFFSRLNWLTKSGSSYPTLNVTMPNNKNFDKLYIWGIHHPSSNQEQTKLYIQESGRVTVSTKRSQQTIIPNIGSRPLVRGQSGRISIYWTIVKPGDILMINSNGNLVAPRGYFKLNTGKSSVMRSDVPIDICVSECITPNGSISNDKPFQNVNKVTYGKCPKYIRQNTLKLATGMRNVPEK
4UO7_2_k12
2
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753
P05979
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4CAZ_1_k12
0
-3.3
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174
B0CN39
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8BIF_2_k12
0
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168268183
P00327
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8GD5_3_k12
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446719
G3XD76
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3R5A_1_k12
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125492569
Q9H2K2
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Nc1ccccc1[C@@H]1NC(=O)c2ccccc2N1
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5NWC_2_k12
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753
P0AD64
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2XIY_3_k12
0
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s203
P00361
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NC1=C2NCN([C@@H]3O[C@@H](CO)[C@@H](N[C@@H](O)[C@@H](N)CO)[C@H]3O)C2NCN1
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4RR7_1_k12
1
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176
O34886
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4XZ9_1_k12
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753
Q9KGN8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4MYX_5_k12
0
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s6
P13922
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6A2N_2_k12
1
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444205
P32882
[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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NLSLSQSNFSADTYKSFIKNLRKQLTIGASYGSAGIPILKHSVPICERFLLVDLTNGDNETITLAINVEDAGFAAYRAADRSYFFQNAPPIASYVIFTDTNQNIMNFNNTFESIEIVGGTTRSETPLGIMHFEASIFHLFVHDENYVPTSFLVLIQMVLEAAKFKFIEQKVIHSIMDMEDFTPGLAMLSLEENWTQLSLQLQASESLNGVFGDSVSLYNSMDEPIGVDSMYYPILTANMAFQLYQCP
4ZFU_3_k12
0
-4.4
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174
P29474
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6TD9_2_k12
0
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17472
P97084
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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3SBM_2_k12
0
-2.5
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s179
P24941
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8FUW_2_k12
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867
P04825
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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4XN1_1_k12
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753
P17243
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3SOV_1_k12
0
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753
P03366
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7LRX_2_k12
0
-3.6
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79718
P31013
[CH2][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCO
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6MME_3_k12
0
-3
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s716
P43235
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NC=CNC(=O)C1(NC(=O)c2ccc(Cl)cc2N)CCCCC1
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7QCM_1_k12
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231
Q13822
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4ZGA_3_k12
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174
P29274
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3ELE_1_k12
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3776
Q3YY58
[CH3][C@H1][Branch1][C][CH3][OH0][H]
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3ZDD_2_k12
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867
Q04957
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8E10_1_k12
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44224006
P94951
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3IQE_1_k12
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965
Q9FI78
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s906
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447053
P0DTD1
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7BPS_1_k12
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445184
P48356
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5AB2_2_k12
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867
P83689
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8QX7_1_k12
0
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s721
P43423
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7RFN_2_k12
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P0A2K1
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5PT1_1_k12
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174
Q83A83
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75551
B9W4V6
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8TD6_2_k12
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s519
P11880
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CC(C)Oc1ccc(Cl)c2cc(C(N)=[NH2+])sc12
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105056
Q7K4Y6
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COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C
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4XPG_2_k12
1
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448032
P29476
[CH2][Branch1][=N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCOCCOCCOCCO
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7XMW_1_k12
0
-2.8
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174
P72157
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KPILIGLIMGSQSDWQTLIHAAHTLDALNIGYEAEIVSAHRTPDKLFRYAEQAEARGLEVIIAGAGGAAHLPGMVAAKTSLPVLGVPVMSQTLNGVDSLLSIVQMPAGIPVGTLSIGKAGAINSALFAAAILANKYPDIRAALKHYREQQTQKVLDNPNPKKPILIGLIMGSQSDWQTLIHAAHTLDALNIGYEAEIVSAHRTPDKLFRYAEQAEARGLEVIIAGAGGAAHLPGMVAAKTSLPVLGVPVMSQTLNGVDSLLSIVQMPAGIPVGTLSIGKAGAINSALFAAAILANKYPDIRAALKHYREQQTQKVLDNPN...
6O55_2_k12
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s979
A0A1U8QTA2
[NH0][Branch1][C][H][CH2][CH0][=CH1][NH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][CH2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH3][CH1][=CH0][Ring1][O][CH0][=CH1][CH0][Branch1][C]...
Cc1cc2n3c1C(=O)NCC3=CN(C(=O)c1cccc3ccccc13)c1ccc(CS(C)(=O)=O)cc1-2
GdSqHdMpElQlLlKvHlClNvGvIlLlKvEvLlLpSdKpKvHlAcAvYlAqWvPcFqYaKdPwVdDpAcSvAvLvGvLlHpDcYlHcDvIqIqKvHdPtMaDgLsSvTvVlKvRvKcMsEvNvRvDvYdRrDgAvQvEvFvAvAvDrVlRvLsMnFlSvNsCvYvKrYsNdPdPvDpHdDsVnAvMsAsRvKvLsQvDvVsFvEvFvRsYnAvKpMrPdDd
GSHMEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVAMARKLQDVFEFRYAKMPD
7DPO_1_k12
1
-10
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18609349
Q8XL08
[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
GdDkIdKwIaKqIfVdSdGkTaAkSpSfFfQdSvGvSqNtIpEvKlSqFrDpGpDfYlSqThLkYnHwSgShWpSpNqGpAdSpNpYsFdPfImTkLiTkYtNfFgEpTaVwTdDkVfDfYkLkIkYfHaPfRrNlNdGdNqNfGaRqFfKaEwTkEwIkQwYfSaArDvGrHpTdFiTdKtLqIdDiKdDgFsQhGsSdAnTgAmGdKmVdTgFgDpQdTiIdQtAgKrSmFmRmFiIgVgKgSaGgSdGdDpGdQrGgFiAhSmCtAnEyMmEiFtFiAdKd
GDIKIKIVSGTASSFQSGSNIEKSFDGDYSTLYHSSWSNGASNYFPITLTYNFETVTDVDYLIYHPRNNGNNGRFKETEIQYSADGHTFTKLIDKDFQGSATAGKVTFDQTIQAKSFRFIVKSGSGDGQGFASCAEMEFFAK
7BLJ_4_k12
0
-4.7
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s206
Q51973
[NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring1][Ring2][SH0][CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][SH0][CH3][CH1][=CH1][Ring1][Branch2][=CH1][Ring1][=N][C@@H1][Branch1][=Branch2][SH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][CH2][Ring2][Ring1][=Branch2]
CSc1ccc(-c2cc3c(s2)[C@@H](SCC(=O)O)NCN3)cc1
TdEdNdLdYdFfQaSeMpEvNvFvNvNvFfYkIdLwTdSpKdEdLqGpRdGdKpFqAfVdVkRtQwCiIaSgKpSvTpGrQdEiYwAiAkKtFwLhKfKqRaRdRpGnQdDgCcRpAvElIvLvHvEvIvAvVvLlEvLvAcKqSvCpPpRqVaIwNhLfHdEgVwYyEdNdTdStEtIiIiLtItLiEhYdAqAaGaGaEfIqFlSvLlClLaPpEvLdApEdMpVdSdElNvDnVvIlRvLqIlKlQsIvLlEvGvVlYvYvLcHvQvNvNqIkVaHqLlDaLpKdPrQnNqIwLgLfSsShIvYvPpLgGgDhItKh...
TENLYFQSMENFNNFYILTSKELGRGKFAVVRQCISKSTGQEYAAKFLKKRRRGQDCRAEILHEIAVLELAKSCPRVINLHEVYENTSEIILILEYAAGGEIFSLCLPELAEMVSENDVIRLIKQILEGVYYLHQNNIVHLDLKPQNILLSSIYPLGDIKIVDFGMSRKIMGTPEYLAPEILNYDPITTATDMWNIGIIAYMLLTHTSPFVGEDNQETYLNISQVNVDYSEETFSSVSQLATDFIQSLLVKNPEKRPTAEICLSHSWLQQWDFENLFHPEETSS
6Y6F_1_k12
1
-8.6
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s672
P07206
[CH0][Branch2][Ring1][O][CH2][C@@H1][OH0][CH0][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][CH1][=CH1][CH1][=CH0][Ring1][O][CH0][Ring1][=C][=OH0][=CH1][CH1][=CH0][Branch2][Ring1][S][CH0][Branch2][Ring1][O][NH0][CH2][CH2][NH0][CH1][Branch1][Ring2][CH2][Ring1][=Branch1][NH0][Branch1][C][H...
NC(=O)c1cccc2c1O[C@@H](Cc1ccc(C(=O)N3CCN4C(C3)NNC4C3CC3)cc1)C2=O
KdSdKpLdPdKvPvVqQlDvLlIqKcMlIlFpGvGpDdPdIsDvVvNlYvEvKlLlKqTkDdIkKdVwVdDdRcDpSdEpEvAnEvIvIvRqKlYlVqKvNfTqHaAdTpTvHlNaAqYwDhLkEdVfIpDtIkFiKwImEfRhEpGpElCvQvRlYlKvPvFqKpQpLaHpNqRwRaLwLwWkHaGfSaRaTsTnNcFnAsGvIcLsSnQpGnLdRdIwAdPdPpEpAdPdVcTpGvYpMqFaGaKtGfIdYkFtAfDsMrVhSsKvSrAnNvYnCnHvTaSdQpGvDrPfIkGgLkImLwLtGkEtVfArLfGhNaMe...
KSKLPKPVQDLIKMIFGGDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK
6NRI_2_k12
1
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s58
P35354
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7NH7_1_k12
1
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s726
Q9HTJ1
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2WOX_3_k12
1
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753
P0DOX7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4XBG_2_k12
0
-3.2
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92209481
Q96AP4
[C@@H1][Branch1][N][CH2][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][CH2][C@@H1][Ring2][Ring1][Branch1][OH0][H]
O=c1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1
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ATNFFIQPITEEAEAYYPPSVITNKRKDLGVDVYCCSDLVLQPGLNIVRLHIKVACEHMGKKCGFKIMARSSMCTHERLLILANGIGLIDPGYVGELMLKIINLGDTPVQIWAKECLVQLVAQGDHVPDHINILKRNQIFPSHMMATNFFIQPITEEAEAYYPPSVITNKRKDLGVDVYCCSDLVLQPGLNIVRLHIKVACEHMGKKCGFKIMARSSMCTHERLLILANGIGLIDPGYVGELMLKIINLGDTPVQIWAKECLVQLVAQGDHVPDHINILKRNQIFPLF
6KZ6_1_k12
2
-6
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177
960042
[CH1][=Branch1][C][=OH0][CH3]
CC=O
CdTvKvRvCcAvRvRvPvYvKdPpCvAd
CTKRCARRPYKPCA
6ZRD_1_k12
0
-1.7
[0,1,0,1,1,0,0,0,0,0,0,0,0,0]
[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]
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[0,0,0,1,1,0,0,0,0,0,0,0,0,0]
[0,1,0,1,1,0,0,0,0,0,0,0,0,0]
[0,1,0,1,1,0,0,0,0,0,0,0,0,0]
8117
P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
SdGaFdRdKfMdAaFdPdScGvKlVqEqGlCqMwVkQwVkTaCqGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIqCdTdSpEvDcMqLqNpPhNpYsEvDvLsLqIvRpKdSdNqHvNrFiLfViQgAaGdNpVdQtLfRrVfIpGdHwSdMdQqNaCgVmLiKmLtKgVtDpTdAhNrPpKsThPwKaYeKdFwVdRaIdQdPaGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlFrTwItKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
6WTT_4_k12
0
-2.7
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5274976
Q4WRB0
[CH1][=CH0][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH1][=CH1][CH0][Branch1][#Branch2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Ring2][Ring1][C][OH0][H]
CCCCCc1ccc(Oc2ccccc2)c(O)c1
TdGaLlLaDaGpKfReIeLeVfSeGfIdIdTaDcSqStIlAsFnHlIlAqRqVnAcQvEvQsGhAyQaLyVaLyTeGdFeDpRpLqRvLnIvQvRvIhTqDvRpLhPpAdKdAaPhLyLyEyLdDdVlQvNdEpEvHcLlAqScLvAqGvRvVvTcEvArIvGdApGvNaKfLgDqGeVyVeHaSeIwGfFdMaPdQqTcGqMfGaIpNhPdFnFvDrArPdYvAvDrVlSvKvGgIlHsIgSqAaYvSsYlAvSsMnAcKvArLrLlPvIrMhNaPaGlGgSeIyVeGyMeDaFaDdPlSpRdAdMdPpAgYcNgWsMv...
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
2B36_1_k12
2
-6.5
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612
P0DTC1
[CH1][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
CC(O)C(=O)O
NdNpGpLdTdPqQvEvLvEvAvYlGvIaSaDqVaHpDaIeVaYeNaPdSdYlDvLvLlYvQvEqEqLpDpPpSpLdTdGdYqElRhGwVdLaTfNpLqGaAaViAeVtDeTqGpIpFfTpGfRdSdPlKqDqKeYeIeVeRdDdDvTvTqRpDpTfFwWpWeAcDpKdGaKpGdKnNaDsNhKhPyLdShPpEvTvWvQvHvLlKsGnLqVlTsRvQlLnSyGnKyRyLkFyVkVyDwAfFwCfGwAlNdPpDvTqRiLfStVeRiFeIiTdErVrAsWvQlAsHlFlVqKcNqMwFgIhRhPdSdDpEvEcLsAvGpFg...
NNGLTPQELEAYGISDVHDIVYNPSYDLLYQEELDPSLTGYERGVLTNLGAVAVDTGIFTGRSPKDKYIVRDDTTRDTFWWADKGKGKNDNKPLSPETWQHLKGLVTRQLSGKRLFVVDAFCGANPDTRLSVRFITEVAWQAHFVKNMFIRPSDEELAGFKPDFIVMNGAKCTNPQWKEQGLNSENFVAFNLTERMQLIGGTWYGGEMKKGMFSMMNYLLPLKGIASMHCSANVGEKGDVAVFFGLSGTGKTTLSTDPKRRLIGDDEHGWDDDGVFNFEGGCYAKTIKLSKEAEPEIYNAIRRDALLENVTVREDGTIDF...
1OS1_1_k12
0
-4.7
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440733
O60547
[CH1][=CH0][Branch1][Branch1][CH1][=CH1][CH1][=OH0][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][N]
O=CC=Cc1ccc(O)cc1
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MEHVAFGSEDIENTLAKMDDGQLDGLAFGAIQLDGDGNILQYNAAEGDITGRDPKQVIGKNFFKDVAPCTDSPEFYGKFKEGVASGNLNTMFEYTFDYQMTPTKVKVHMKKALSGDSYWVFVKRV
2ZOH_1_k12
0
-4.1
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s520
P30043
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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MAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQMAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFL...
7ERB_1_k12
1
-11.9
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753
Q5NFC4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SNAMLFCDDSKKYLKEQNINLKNEFDKDDKRVEKFSLKHQNIYFDYSKNLINDYILKSLLESAEKSSLKDKIKQMFNGAKINSTEHRAVLHTALRDLSSTPLIVDGQDIRQEVTKEKQRVKELVEKVVSGRWRGFSGKKITDIVNIGIGGSDLGPKMVVRALQPYHCTDLKVHFVSNVDADSLLQALHVVDPETTLLIIASKSFSTEETLLNSISAREWLLDHYEDEKAVANHFVAISSKLDKVKEFGIDLEHCYKMWDWVGGRYSLWSSIGMSIAFAIGYDNFEKLLAGAYSVDKHFKETEFSKNIPVIMALLASYYSC...
3LJK_2_k12
0
-3.1
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445184
P16213
[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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8GYY_5_k12
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P02754
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5232593
Q9GK12
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8F83_3_k12
0
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53932567
B2VBI7
[C@H1][Branch2][Ring1][#C][CH2][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch2][Ring1][=C][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][C...
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
IdTvGvRdPlElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAsFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTvIsLvAlLlVnGvAlDsGnIlMlIsGvTlGlLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSpMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5B6Y_7_k12
2
-5.8
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3777159
P0A2K1
[C@@][Branch1][=Branch2][N@@+1][Branch1][C][H][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
[NH3+]C(CO)(CO)CO
MdEfMqEpKvEvFlEvQvIcDvKvSvGvScWlAvAvIvYvQvDvIlRvHvEpAfSdDdFaPdSqRvVlAcKpLdPpKvNnKpNvRqNaRpYdRpDpVfSaPfFhDpHvSfRaIqKfLqHpQdEdDpNgDrYdIhNrAwSgLwIqKqMdEpEvAlQrRwSiYaIiLfThQaGaPaLaPpNvTcVlGlHvFvWvEsMsVcWvEvQlKqSfRaGeVeVeMeLeNeRdVcMdEaKpGrSdLgKlChAdQpYnWaPdQdKdEqEvKdEwMdIaFdEvDvTqNqLkKiLkTgLwIdSdEkDdIdKdSdYfYwTiVkRtQwLmEwLi...
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM
5QE1_2_k12
0
-2.9
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174
P22557
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
NdKaIeIeMeIfSeGpAcNqSwGfIlGnHvAvClIvKvYvFvLlEvKvSpFyHqVyIeAyLeDyIlNdNcNpNsLpIvDvYvMvKpTdDpMrPnLyKhVyVdQnIdDdLqSlNdSvEvArIvHvNvLvFvTvQvLcDvLvEvKvLhSqPgDqIeLyIeNlApAdGaIdRfEfIqTaPaVvLvHpLqSdDpDvMnFlKsKsVrIlDsVnNlLpVvAsPvFvIvLvSvRvEvVsAlKvRvWcCvEvSvKlIhKqGgCeIyVeNhIeAaSaVvSlGlLvMdApEdPgErRtAvAsYnVsAvSsKsHvAvLvIlGvLvTqKlQv...
NKIIMISGANSGIGHACIKYFLEKSFHVIALDINNNNLIDYMKTDMPLKVVQIDLSNSEAIHNLFTQLDLEKLSPDILINAAGIREITPVLHLSDDMFKKVIDVNLVAPFILSREVAKRWCESKIKGCIVNIASVSGLMAEPERAAYVASKHALIGLTKQMAMEFGKQNIRVNSISPGVIRTELTEEYFSNKALMSMIKSNQSLDTWGLPQDIVSCIEYLISDQARFITGSNFVIDGGWTAGKNKIIMISGANSGIGHACIKYFLEKSFHVIALDINNNNLMPLKVVQIDLSNSEAIHNLFTQLDLEKLSPDILINAAGI...
5GWR_2_k12
0
-2.6
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P9WN67
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s48
Q6P9V9
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8GOB_2_k12
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13205
P00327
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][N][CH3]
Cc1c(N)cccc1N
SdYvYpHvHpHdHdHdHpDqYqDdIpPpTvTsFdQcGvApMvGnSfMfPdPdRdPdSdSaGdEqLaWpGpIhHnLqMdPdPqRwIdLwVaEfCeLqLePpNvGrMdItVdTiLdEtCdLgRqEfAdTfLlIvTvIvKlHvEvLvFlKvEvAcRvKvYpPpLpHnQvLpLdQdDdEsSvSqYkIwFkVwSaVqTaQpElAgEdRtEdEtFdFpDpErTrRdRgLsCrDlLgRrLhFhQdPrFyLiKyViIdErPdVpGpNpRpEpEvKqIvLvNvRvElIlGcFlAlIlGvMhPrVpCvEvFqDvMpVdKdDdPpEqVlQl...
SYYHHHHHHDYDIPTTFQGAMGSMPPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQL...
5SXK_1_k12
0
-4.9
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s583
P44783
[CH1][Branch2][Ring1][#C][CH1][Branch1][C][CH3][CH1][=CH1][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][OH0][CH3][=CH1][CH2][CH2][C@@H1][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH...
COC(C)(C)CCCC(C)=CCCC(C)CC=CC(C)C=CCC[C@@H](C)C=CC=C(C)CCCC(C)CCCC(C)C
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AEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLLGWFGNAQLGPIYLGSLGVLSLFSGLMWFFTIGIWFWYQAGWNPAVFLRDLFFFSLEPPAPEYGLSFAAPLKEGGLWLIASFFMFVAVWSWWGRTYLRAQALGMGKHTAWAFLSAIWLWMVLGFIRPILMGSWSEAVPYGIFSHLDWTNNFSLVHGNLFYNPFHGLSIAFLYGSALLFAMHGATILAVSRFGGERELEQIADRGTAAERAALFWRWTMGFNATMEGIHRWAIWMAVLVTLTGGIGILLSGTVVDNWYVWGQNHG
1M3X_3_k12
1
-8.2
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s710
P42556
[CH0][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][=CH1][CH0][Branch2][Ring1][#Branch1][CH0][=CH1][SH0][CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][=CH1][Ring1][N][=CH1][CH1][=CH1][Ring2][Ring1][Branch2]
CCC(=O)Nc1cccc(-c2csc(C(N)=[NH2+])c2)c1
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GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
6RWU_1_k12
0
-4.6
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176
Q02750
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4CTU_1_k12
0
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177
Q00022
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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2OFE_3_k12
0
-1.6
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8117
P52045
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6N95_3_k12
0
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8200
P0DTC1
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7LKR_2_k12
0
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s615
O60885
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Cc1ccc(NC2NC=C[C@@H](C3=C(c4ccc(F)cc4)NCN3C3CCNCC3)N2)cc1C
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6MH7_3_k12
1
-10.5
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s576
Q3ZK57
[NH0][Branch1][S][C@H1][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Ring1][Branch2][=OH0][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][NH0][Ring1][#C][H][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
O=C1CC[C@H](N2Nc3ccccc3N2)C(=O)N1
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ASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPA
7PJK_1_k12
1
-8.6
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174
Q05769
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
8BDS_1_k12
0
-2.2
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s1089
O00481
[CH2][Branch2][Ring1][C][CH2][C@@H1][Branch1][C][CH3][CH1][=CH1][CH2][CH2][CH1][=CH1][CH2][C@@H1][Branch1][C][CH3][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH3]
CC(C)CC=CCCC=C[C@H](C)CCCCCCCCCCCCC(C)C
TdGpRdPlElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTlTnLvVlPsAvIlAvFnTvMlYsLvScMvLnLvGpYnGqLwTdMwVaPaFaGpGnEdQtNfPiIfYrWnAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvAvLlAcLvLlVqDvAhDdQpGvTvIsLvAlLlVnGvAlDsGnIlMlIsGvTlGqLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFpGvFgSvMhRpPpElVsAvSv...
TGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLALALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFSMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFG
2I1X_3_k12
2
-5.2
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6503
Q49117
[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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MDTARIAVVGAGVVGLSTAVCISKLVPRCSVTIISDKFTPDTTSDVAAGMLIPHTYPDTPIHTQKQWFRETFNHLFAIANSAEAGDAGVHLVSGWQIFQSTPTEEVPFWADVVLGFRKMTEAELKKFPQYVFGQAFTTLKYEGPAYLPWLEKRIKGSGGWTLTRRIEDLWELHPSFDIVVNCSGLGSRQLAGDSKIFPVRGQVLQVQAPWVEHFIRDGSGLTYIYPGTSHVTLGGTRQKGDWNLSPDAENSREILSRCCALEPSLHGACNIREKVGLRPYRPGVRLQTELLARDGQRLPVVHHYGHGSGGISVHWGTALE...
6RKF_3_k12
0
-4.5
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