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
O69395
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4NUD_1_k12
0
-2.6
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s331
Q9QSQ7
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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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1HUX_1_k12
1
-10.1
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967
Q4D3W2
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O=C(O)c1cc(=O)[nH]c(=O)[nH]1
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3GZ3_3_k12
2
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176
P42212
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4W6M_2_k12
0
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s573
P49748
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6ITL_1_k12
1
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445395
P00974
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6OHL_2_k12
1
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444205
P05164
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1MHL_2_k12
0
-4.2
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1031
136487
[CH2][Branch1][Ring1][OH0][H][CH2][CH3]
CCCO
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8PU1_1_k12
0
-2.1
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439352
P04818
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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5BY6_2_k12
0
-3.4
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63062
O88427
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6SXG_2_k12
2
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s403
P39040
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N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC=O)C(=O)O
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1TYP_1_k12
2
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444279
P00396
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CCCCCCCCCCCC[N+](C)(C)O
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3T6E_4_k12
2
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4369116
A0A0S2GKZ1
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31275
P22534
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
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4DOD_3_k12
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s586
H9N289
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2P4T_1_k12
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P29473
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5TYG_1_k12
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s635
P00388
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446000
P00693
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CO[C@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O
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1P6W_2_k12
2
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s59
O58456
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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2EGB_1_k12
1
-9.8
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s689
P09874
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch1][=CH0][Ring1][O][OH0][H][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1NC(O)=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2N1
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NPVHILAKKGEVAERVLVVGDPGRARLLSTLLQNPKLTNENRGFLVYTGKYNGETVSIATHGIGGPSIAIVLEELAMLGANVFIRYGTTGALVPYINLGEYIIVTGASYNQGGLFYQYLRDNACVASTPDFELTNKLVTSFSKRNLKYYVGNVFSSDAFYAEDEEFVKKWSSRGNIAVEMECATLFTLSKVKGWKSATVLVVSDNLAKITKEELEKSVMDGAKAVLDTLTSNPVHILAKKGEVAERVLVVGDPGRARLLSTLLQNPKLTNENRGFLVYTGKYNGETVSIATHGIGGPSIAIVLEELAMLGANVFIRYGTT...
1JE1_1_k12
1
-8.6
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s1
Q8DIF8
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch1][=C][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch2][OH0][C@@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H...
CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
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ANLWERFCNWVTSTDNRLYVGWFGVIMIPTLLAATICFVIAFIAAPPVDIDGIREPVSGSLLYGNNIITGAVVPSSNAIGLHFYPIWEAASLDEWLYNGGPYQLIIFHFLLGASCYMGRQWELSYRLGMRPWICVAYSAPLASAFAVFLIYPIGQGSFSDGMPLGISGTFNFMIVFQAEHNILMHPFHQLGVAGVFGGALFCAMHGSLVTSSLIRETTETESANYGYKFGQEEETYNIVAAHGYFGRLIFQYASFNNSRSLHFFLAAWPVVGVWFAALGISTMAFNLNGFNFNHSVIDAKGNVINTWADIINRANLGMEV...
8IRI_5_k12
2
-6.1
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156595818
P14779
[NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][CH2][OH0][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][OH0][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][O][Branch1][C][H][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H]
O=C(COc1ccc(OC(F)(F)F)cc1)N[C@@H](Cc1ccccc1)C(=O)O
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IKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEA...
7CZI_1_k12
1
-8.7
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174
Q8A8Y4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4UDG_3_k12
0
-2.8
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174
P28720
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5I00_2_k12
0
-2.3
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5288834
P17293
[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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YSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPPNENVAIYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVINHMCGNAVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIENYNDATQVRDCRLTGLLDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASKHMWPGDIKAILDKLHNLNSNWFPAGSKPFIYQEVIDLGGEPIKSSDYFGNGRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWGFMPSDRALVFVDNHDNQRGHGAGGASILTFWDARLY...
3OLD_2_k12
0
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11829787
Q1DB04
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3MMH_3_k12
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s90
Q9SP37
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5HNE_4_k12
2
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445184
G8T6H8
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3PGB_3_k12
0
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s643
P9WPY3
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CC1=C(c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)CC(C)(C)C)cc2)OCN1
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VLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQE
4W9D_1_k12
1
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s652
P14618
[CH2][Branch2][Ring1][P][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Ring2][OH0][Ring1][Branch2][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][O][OH0][CH3][CH2][C@H1][Branch1][C][CH3][C@H1][Branch1][Ring1][OH0][CH3][C@H1][Branch1][C][CH3][C@@H1][Branch1][Ring...
CC=C(C)C=CCC[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C
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TNIRKSHPLMKIVNNAFIDLPAPSNISSWWNFGSLLGICLILQILTGLFLAMHYTSDTTTAFSSVTHICRDVNYGWIIRYMHANGASMFFICLYMHVGRGLYYGSYTFLETWNIGVILLLTVMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTNLVEWIWGGFSVDKATLTRFFAFHFILPFIIMAIAMVHLLFLHETGSNNPTGISSDVDKIPFHPYYTIKDILGALLLILALMLLVLFAPDLLGDPDNYTPANPLNTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAFSILILALIPLLHTSKQRSMMFRPLS...
1SQX_1_k12
1
-9.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0...
s673
P10372
[CH0][=Branch1][C][=OH0][Branch2][Ring2][Ring1][NH0][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH1][NH0][Branch1][C][H][CH1][=CH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH0][Ring2][Ring1][Ring1][Ring1][=C][CH2][NH0][C@@H1][Branch1][Ring2][CH2][OH0][CH3][CH2][N@+1][Branch1][C]...
COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N1CC(C)(C)C2NC=C(Cc3ccccc3)C=C21
MdNdFaPwNdSlTdNpLaPfRpNaPpScMlApDdYlEvAsRqIlFvTqFqGpTdWpIpYdSlVdNdKsEsQqLlAsRvAlGqFwYhAaLpGpEdGaDrKwViKaChFrHrCrGrGdGiLdTdDdWdKdPnSpEdDgPnWlElQvHcAlKvWrYpPvGsCgKpYvLsLcEvQpKpGnQvEvYnIsNvNvIsHnLvTvHvSvLvEvEvCvLd
MNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECL
5M6F_1_k12
1
-8.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,1,1,1,0,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P00523
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdDdApWqEaIdPdRpEvSqLkRaLfEdVaKwLdGdQdGdCqFfGwEtVwWgMfGtTgWgNnGnTpTaRtVkAiIkKiTwLgKdPpGpTpMdSdPlEvAlFvLcQlEqAvQvVvMlKvKvLdRdHdEpKqLaVwQhLwYrAhVwVdSrEdEpPrIiYmItViTtEhYdMaSpKqGaSfLqLlDcFcLlKqGdEpMnGvKqYvLdRfLpPlQlLlVlDvMlAlAlQsIaAlSvGqMlAlYsVcEvRvMvNqYkVfHqRqDaLdRaArAnNqIwLgVaGhEpNpLrVrCiKhVgAhDdFsGsLvAmRdLhIpFdPdIqKqWq...
KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQE...
5XP7_1_k12
0
-3.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
Q9NTG7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdLdSeLlQlDnVvAlEvLcIvRlAvRvAvCfQfReVeVeVeMeVeGeAcGlIqScTvPvSqGvIdPaDdFlRvSgPgGdScGpLlYqSvNvLvQcQvYpDdLdPvYgPsElAlIqFqEpLvPvFvFcFqHvNpPvKlPsFvFlTvLvAvKlEcLlYdPaGpNnYtKePgNdVlTvHlYlFlLvRvLvLcHvDvKvGnLrLyLnRaLyYeTyQcNdIaDsGcLnEnRvVlSlGpIdPdAvSvKrLyVdEnAfHqGaTyFlAqSkAkTaCfTpVpCpQgRdPiFdPgGsEvDvIcRpAvDqVsMnAvDsRhVfPdRaCdPp...
KLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPGSGLYSNLQQYDLPYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLLRLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVMADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLEVEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESLVELLGWTEEMRDLVQRET
8HLY_1_k12
0
-3.5
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55282045
P06971
[OH0][Branch1][Branch2][PH0][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][C][H][H]
NCCOP(O)O
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1QFF_4_k12
0
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s540
P11838
[NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][CH0][Branch1][C][CH3][=NH0][Ring1][=Branch2][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][CH3]
COC(=O)c1ccccc1S(=O)(=O)NC(=O)NC1N=C(C)C=C(C)N1
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8J7I_3_k12
1
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445395
O32224
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6JXN_1_k12
1
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174
P09147
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1NAH_3_k12
0
-3.2
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s646
P0DTC1
[CH1][Branch1][P][NH0][Branch1][C][H][C@H1][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH2][Ring1][Branch2][CH0][=CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Ring2][Ring1][Branch1][H]
O[C@H]1CCCC[C@H]1NC1NCNc2[nH]ccc21
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VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
5SR0_1_k12
2
-6.7
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s231
P61641
[C@H1][Branch1][#C][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch1][Ring2][CH2][OH0][H][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCC
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ALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALFWSVETATTVGYGDLYPVTLWGRLVAVVVMVAGITSFGLVTAALATWFVGREQERRGHF
7M2H_2_k12
0
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s197
O15111
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O=C1NCNC2=C1NCN2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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VPTGGDDPTKIAMLGLTFDDVLLLPAASDVLPANADTSSQLTKKIRLKVPLVSSAMDTVTEARMAIAMARAGGMGVLHRNLPVAEQAAQVETVKRSGGLLVGAAVGVGDDAWERAMALRDAGVDVLVVDTAHAHNRKVLDMVHRLKTTVGDEIEVVGGNVATRAAAAALVEAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACAPHGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAESPGELILVNGKQFKSYRGMGSLGAMQLVPEGIEGRVPFRGPLSTVIHQLVGGLRAAMGYTGSATIEELQ...
6D4S_1_k12
1
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890
P32120
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RVFKKSSPNCKLTVYLGKRDFVDHLDKVDPVDGVVLVDPDYLKDRKVFVTLTCAFRYGREDLDVLGLSFRKDLFIANYQAFPPTPNPPRPPTRLQERLLRKLGQHAHPFFFTIPQNLPCSVTLQPGPEDTGKACGVDFEIRAFCAKSLEEKSHKRNSVRLVIRKVQFAPEKPGPQPSAETTRHFLMSDRSLHLEASLDKELYYHGEPLNVNVHVTNNSTKTVKKIKVSVRQYADICLFSTAQYKCPVAQVEQDDQVSPSSTFCKVYTITPLLSNNREKRGLALDGKLKHEDTNLASSTIVKEVLGILVSYRVKVKLVVSR...
5TV1_2_k12
0
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s446
Q56078
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Cc1ccc2c(c1)SC1NNCN21
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GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
7R3Z_1_k12
1
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s534
P15121
[OH0][Branch2][Branch1][=Branch2][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][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]...
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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MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCGGLSCTSHKDYPFH
8AQG_1_k12
1
-9.1
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s573
A0R5C5
[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](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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HPFTMIMDEFRAYDGKCVLVTGGAGCVGSNLTGNLAKAGANVIILDNLSSSYEWNIPEYENIEFVKGDILDDEVLKRVFKERPDYVFHLAAHFANQNSVDNPEKDLLVNGLGILKVLEYAQLVGVERFVYSSSGCGVYGLDSKIPFEEHDISISLHTPYQVTKLLGELYTNYFHNLYEMPIVNARFFNVFGPGEVPGKYRNVIPNFFYWAMNQQPLPITGDGSETRDWTFVEDIVRGLMAMGVRREAIGEAINLGSGTEHQVIEMAGIINELTENPAGVVYRPRRDWDAKTRLLSSIDKARRLLDYEPQVSFREGLERTH...
6PNL_1_k12
1
-13.3
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90655273
Q7JJ13
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6FFG_4_k12
0
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25113123
Q9SG95
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CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c2ccccc12
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2ZEB_1_k12
1
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6857417
Q16BC9
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O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
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4PCD_1_k12
1
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P43776
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2WDC_1_k12
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174
Q8TF76
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3DLZ_2_k12
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444205
Q87041
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8AIC_3_k12
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82313
P01556
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5ELB_5_k12
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P59722
[CH1][=Branch1][C][=OH0][OH0][H]
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7Q5V_1_k12
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700
P40709
[CH2][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][OH0][H]
NCCO
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6VAT_5_k12
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444205
P29475
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1APZ_2_k12
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753
P39587
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][OH0][H]
OCC(O)CO
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NWYLDNESSRLSFTSTKNADIAEVHRFLVLHGKVDPKGLAEVEVETESISTGIPLRDERLREQVFQVHKFPVAQINAQLDMRPINNLAPGAQLELRLPLTVSLRGKSHSYNAELLATRLDERRFQVVTLEPLVIHAQDFDMVSDFNALRNAAGLSAVSLSVPVGAVLIFTAANWYLDNESSRLSFTSTKNADIAEVHRFLVLHGKVDPKGLAEVEVETESISTGIPLRDERLREQVFQVHKFPVAQINAQLDMRPINNLAPGAQLELRLPLTVSLRGKSHSYNAELLATRLDERRFQVVTLEPLVIHAQDFDMVSDFNAL...
3Q34_1_k12
0
-4.2
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s624
250175
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][N][OH0][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][#Branch1]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O
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4CFP_5_k12
2
-6.6
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s634
Q96MU7
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CNC(=O)C1=CC(NC)=CCN1
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6YKJ_1_k12
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s42
Q4L3L8
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NC1=C2NCN([C@@H]3O[C@@H](COP(O)O)[C@@H](O)[C@H]3O)C2NCN1
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6GDR_1_k12
1
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712
P68873
[CH2][=OH0]
C=O
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6KAI_2_k12
0
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10204
Q91WR5
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2IPF_2_k12
1
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176
P13726
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2ADF_2_k12
0
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679
O55060
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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3R17_1_k12
0
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753
Q03181
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5UO9_2_k12
0
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s973
P51449
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NC1=CC=CC2=CC(O)=CNC12
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5G45_1_k12
2
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446996
P15291
[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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3EE5_5_k12
0
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375860
P9WQ81
[CH1][=CH0][Branch1][#Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][FH0][NH0][Branch1][C][H][CH0][=CH1][CH0][=CH0][Branch1][#Branch2][CH1][=CH0][Ring1][=Branch1][CH0][Ring2][Ring1][C][=OH0][OH0][CH2][OH0][Ring1][=Branch2]
O=c1cc(-c2ccccc2F)[nH]c2cc3c(cc12)OCO3
LdTdPqEvQvIcIqAvVcDcGlAqHdLdWdHdPdYpSdSdIrGnRpEdApVaSgPdVwVdAwVdAdAwHdGfAqWwLtTfLtIdRdDpGnQdPtIaEiVfLgDaAqMaSlSlWvWqTaAqIqHrGtHpGpHdPpAlLlDvQvAlLlTvTvQlLvRvVpMpNqHfVdMaFpGpGvLdTdHdEdPlAlAvRlLlAlKvLvLvVqDvIpTaPqAdGqLqDrTdVkFwFkSdDfSaGqSlVvSlVvEvVlAlAlKlMlAlLqQlYlWcRlGlRvGvLqPnGlKaRrRaLeMeTeWeRaGlGaYaHgGdDdTdFqLqArMlSqIp...
LTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACA...
4XEW_1_k12
1
-12.3
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753
P09871
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LPGVTEEALRLKEAALEELAAQEVTAPLVPLAVSAFLTSRKKAAAAELADWMQSPEGQASSLESIGRSLSRRNHGRSRAVVLAHDHDEAIKGLRAVAAGKQAPNVFSVDGPVTTGPVWVLAGFGAQHRKMGKSLYLRNEVFAAWIEKVDALVQDELGYSVLELILDDAQDYGIETTQVTIFAIQIALGELLRHHGAKPAAVIGQSLGEAASAYFAGGLSLRDATRAICSRSHLMGEGEAMLFGEYIRLMALVEYSADEIREVFSDFPDLEVCVYAAPTQTVIGGPPEQVDAILARAEAEGKFARKFATKGASHTSQMDPL...
3TZZ_1_k12
0
-3.1
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s391
P15121
[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][=CH1...
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P02945
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8117
P17707
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
7ESF_2_k12
0
-2.8
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s1084
P18669
[CH0][=Branch1][C][=OH0][Branch2][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][SH0][CH1][Branch1][C][CH3][NH0][Ring1][#Branch1][H][CH2][CH2][NH0][Branch1][O][CH0][Branch1][#Branch1][NH0][Branch1][C][H][CH2][CH3][=OH0][H]
CCNC(=O)NCCC(=O)Nc1ccc2c(c1)SC(C)N2
AdAdLpKcDvQvLvIdVdNdLdLdKdEdEpQpVdPwQdNaKeIeTeVeVeGaVpGdAqVaGsMlAlClAvIvSlIlLqMvKvDvLrAgDlEeLyAeLyVeDdVdIpEvDvKsLqKvGvEsMqMvDvLvQvHvGcSpLvFvLtKnTrPpKyIyVySySdKnDqYlSlVsTvAaNpShKqLeVyIeIyTpAdGfAdRdQdQfEqGpEdSfRlLvNvLrVpQpRrNvVlNvIvFlKlFvIpIlPvNsVnVcKvYrShPvQnChKqLyLeIyVeSrNtPqVqDqIlLvTlYvVsAsWcKvInSnGvFdPdKqNlRrVrIwGySl...
AALKDQLIVNLLKEEQVPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLKTPKIVSSKDYSVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPQCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGVNVAGVSLKSLNPQLGTDADKEQWKDVHKQVVDSAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPISTMIKGLYGIKEDVFLSVPCILGQNGISDVVKVTLTPDEEARLKKSAD...
4AJL_3_k12
1
-7.6
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753
P14902
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SNATAYIIVGLTPKDAEKLQQYGARVASTLAKYSGEVLVKGSVEQLHGKFEHKAQVILEFPSREDAYNWYHSEEYQALISTRDLGMDSQFQLIGSNATAYIIVGLTPKDAEKLQQYGARVASTLAKYSGEVLVKGSVEQLHGKFEHKAQVILEFPSREDAYNWYHSEEYQALISTRDLGMDSQFQLIG
3LO3_1_k12
0
-3
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6918
P45568
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7GQ1_1_k12
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s540
P12497
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5CDT_1_k12
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5288834
Q32ZE1
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7G9K_3_k12
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41098107
Q9Y2J2
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CC[C@H](CO)NC(=O)Nc1ccc(Cl)cc1
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5RYS_2_k12
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s678
P24627
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3KEK_1_k12
1
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753
P22303
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8DT4_3_k12
0
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679
P00760
[OH0][=S@@][Branch1][C][CH3][CH3]
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4L6B_1_k12
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Q99640
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5VD0_1_k12
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447053
Q62005
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
LdLkQdYkHdYkDdCdGdDdFfGwMiQkLiLkAiYdPaTpRpGpRwTdVkHwFkKwVwLqDaEpFvGrTdRtFhEtVfAdNdCdSpIqCqMqHwWhLwNdTaGdEpDvGgGiLiImFiSiAgGtYlEnGgCpHrVqLdVdKdDpGnRwYtVkLtRkVmQkLmEfEtMdLdLpSvGpVdVtApAdSiYdEiVdQiMdTiCpPpRdPd
LLQYHYDCGDFGMQLLAYPTRGRTVHFKVLDEFGTRFEVANCSICMHWLNTGEDGGLIFSAGYEGCHVLVKDGRYVLRVQLEEMLLSGVVAASYEVQMTCPRP
6GF8_3_k12
0
-4.2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s135
P09211
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
LdTaPqEvQvIvIqAvVcDcGlAqHdLdWdHdPdYpSdSdIrGpRrSgPdVwVdAwVdAdAwHdGfAqWwLtTfLtIqRdDpGnQdPtIfEiVfLgDaAqMcSlSlWpWlTaAqIqHrGtHpGpHdPvAlLlDvQvAlLlTvTvQlLvRvVpMdNqHfVdMwFpGvGvLdTdHdEdPlAlAvRlLlAlKvLvLcVqDvIpTaPqAdGqLqDnTdVkFwFkSdDfSaGqSlVvSlVvEvVlAvAlKlMlAlLqQlYlWcRlGlRvGvLqPnGlKaRrRaLeMeTeWeRaGlGaYaHrGdDdTpFqLqArMlSqIpChDhPc...
LTPEQIIAVDGAHLWHPYSSIGRSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACAVSV...
4W1V_3_k12
2
-6.8
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444205
P9WPQ5
[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
CdEaEwPdPdTdFdEpAfMkEdLwIdGdKdPtKdPrYaYdEdIqGfEdRkVtDfYiKdCgKdKqGqYkFdYfIdPdPdLfAgTrHmTwIgCqDhRpNvHrTdWtLdPdVhSdDpDvArCiYdRgEhTfCePdYdIdRdDqPaLvNqGkQgAwVdPfApNvGpTgYrEgFaGfYtQkMiHaFiIdCgNhEfGqYwYdLkIdGdEdErImLwYhCfEdLaKdGpSnVhAtIyWiSpGdKdPdPiIhCtEhKgVqLkCaTaPdPaPdKdIaKdNqGkKdHkTpFpSpEvVdEgViFdEgYfLfDdAkViTfYmSdCgDdPaAa...
CEEPPTFEAMELIGKPKPYYEIGERVDYKCKKGYFYIPPLATHTICDRNHTWLPVSDDACYRETCPYIRDPLNGQAVPANGTYEFGYQMHFICNEGYYLIGEEILYCELKGSVAIWSGKPPICEKVLCTPPPKIKNGKHTFSEVEVFEYLDAVTYSCDPAPGPDPFSLIGESTIYCGDNSVWSRAAPECKVVKCRFPVVENGKQISGFGKKFYYKATVMFECDKGFYLDGSDTIVCDSNSTWDPPVPKCLKV
3O8E_2_k12
0
-3
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440552
Q9LJ64
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2J3F_3_k12
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5288834
P39075
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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2Z2F_1_k12
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176
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6EY1_1_k12
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s621
P00157
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1XKV_2_k12
1
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s542
A0A3Q0KDV9
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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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FVFNILCVGETGIGKSTLLETLFNQKFDFKLKAVTYDLKEANVKLKLTVVETCENNIKPVVDYIDNQFENYLQEELKMKRSMQAFHDTRVHVCLYFIAPTGHSLKSIDLVAMKKLENKVNVIPVIAKSDTITKSELQKFKARILSEIQSNEIGIYQFPTDDEAVSETNSVMNQHIPFAVVGSSEEVKITVRVRQYPWGSVQVENENHCDFVRLREMLLRVNMEDLRERTHGVHYETYRRQRLIEMGFVFNILCVGETGIGKSTLLETLFNQKFDFSPKLKAVTYDLKEANVKLKLTVVETCNKENNIKPVVDYIDNQFEN...
4KV9_1_k12
1
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424917
Q9BPX1
[CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch2]
CN(C)C1=CCNC=C1
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7FQV_1_k12
0
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67764
P00431
[CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][FH0][CH1][=CH1][CH1][=CH0][Ring1][=Branch2][OH0][H]
Oc1cccc(F)c1O
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4JMA_1_k12
2
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53638646
Q06365
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5Z9T_1_k12
2
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445184
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444205
O05394
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6OZ2_1_k12
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445184
O68252
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6HF4_1_k12
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6027
P18031
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6T8F_2_k12
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s207
P04693
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3NZ9_2_k12
1
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