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
444205
P62695
[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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ESACTLQSETHPPLTWQKCSSGGTCTQQTGSVVIDANWRWTHATNSSTNCYDGNTWSSTLCPDNETCAKNCCLDGAAYASTYGVTTSGNSLSIDFVTQSAQKNVGARLYLMASDTTYQEFTLLGNEFSFDVDVSQLPCGLNGALYFVSMDADGGVSKYPTNTAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNANTGIGGHGSCCSEMDIWEANSISEALTPHPCTTVGQEICEGDGCGGGTCDPDGCDWNPYRLGNTSFYGPGSSFTLDTTKKLTVVTQFETSGAINRYYVQNGVTFQQPNAELGSYSGNELND...
1Q2E_3_k12
0
-4.2
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s83
O34586
[NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch1][O][CH0][Branch1][#Branch1][NH0][Branch1][C][H][CH2][CH3][=OH0][=CH1][Ring1][=C]
CCNC(=O)C1=CNNN1
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KTFKQRRTFEQRVEDVRLIREQHPTKIPVIIERYKGEKQLPVLDKTKFLVPDHVNMSELIKIIRRRLQLNANQAFFLLVNGHSMVSVSTPISEVYESEKDEDGFLYMVYASQETF
7GAQ_2_k12
0
-4.1
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44216754
Q9S508
[CH1][=CH1][CH0][Branch1][S][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][NH0][Branch1][C][H][CH2][Ring1][#Branch1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH0][Ring2][Ring1][Ring1][BrH0]
O=C(O)c1cc(Br)ccc1N[C@@H]1CCCNC1
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3JUN_1_k12
1
-7.9
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72199380
Q9Y2J2
[CH0][Branch1][Ring1][CH1][=OH0][=CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][CH3][CH1][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][Ring1][S]
COC(=O)Cc1ccc(N)cc1C=O
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2XOW_2_k12
0
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753
P24941
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4JY5_1_k12
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s40
P0A2K1
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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7M3S_4_k12
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s701
P47229
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5ON3_2_k12
1
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753
P44878
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6IKX_1_k12
0
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753
Q8GQN9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4ZJZ_1_k12
0
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Q2S8Y7
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6AQ6_4_k12
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12122
P01764
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5IZZ_2_k12
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P42556
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444205
C3LNL5
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4NRJ_1_k12
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445184
Q59002
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5MOL_6_k12
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444205
P0DOX7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5TE7_1_k12
0
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445395
Q831B2
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2HPV_1_k12
1
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s144
P00720
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OS(O)(O)CC[NH+]1CCOCC1
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4L8E_2_k12
0
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311
Q6ZFU6
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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2WHD_2_k12
0
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8117
P23903
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SYVFADEFDGPAGSAPSAAKWTIAKARETIQDPTYWEQPGRIGQYRNDRRNVFLDGKSNLVIRAAKDGDTYYSAKLASVWEGGAGHTWEARIKFNCLTAGAWPAFWLGNTGEGELDIIEWYGNGSWPSATTVHAKSNGGEWKTHNIAVDNGWHRWRTQWDAEGARFWLDYTDGAQPYFEVAASSLPDWPFDQPGYTMFVVLNLAVAGSGGGDPSGGTYPADMLVDWVRVW
3RQ0_3_k12
0
-2.7
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139921211
Q9H2K2
[CH1][=CH0][Branch1][Branch2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH3][CH1][=CH0][OH0][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring2][CH2][CH1][=CH2][=CH1][CH0][Ring1][#Branch2][=CH1][Ring2][Ring1][Ring1]
C=CCc1cc2ccc(N(CC)CC)cc2oc1=O
TdRlDdFpNaGaTkWwEwMwEdSdNkEfNpFpElGvYlMqKvAlLlDvIfDdFpAvTlRsKvIvAvVvRvLwTtFkTmLkVhIwDdQdDdGqDqNwFiKwCiKwAiTdStTpFrLaNiYdDiVdDiFdTgVaGaVdEwFdDwEdYqTrKvSsLgDnNgRdHiVfKtAwLhVwTyWdEdGdDsVkLiVwCiVdQtKdGdEdKwEpNpRfGtWwKiKwWhIaEdGpDqKkLiYwLiEwLtTdCtGhDpQdViCmRiQiViFiKhKgKd
TRDFNGTWEMESNENFEGYMKALDIDFATRKIAVRLTFTLVIDQDGDNFKCKATSTFLNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGEKENRGWKKWIEGDKLYLELTCGDQVCRQVFKKK
8DN1_1_k12
1
-8.2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0]
s689
O32167
[C@H1][Branch2][Ring1][Branch1][OH0][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][C@@H1][Ring1][#Branch2][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][Branch1][C][H][C@@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH...
C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)CO[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
MdQaVkWaPlGaQdAqYpPpLaGaAwTaYqDpGpAfGaTtNkFhAkVaFaSfEpAfAfHpRwIkEwLkCwLwLaHdDpDvGrSdEtTdAtVdEtLlRpEdTdDdAvFrViRgHmAiYtLhPgGnVhMdPwGlQiRwYiGfFmRfVgHhGgPdYqAdPlEqRvGqLaRlCaNaArAlKeLgLaLeDrPlYqAqRlAfVkSaGdRaVaRqWdGdEqAaVqYaGqYdPgFlGpRdPlDrAdRgNdDnLhDrSnApPpDrTaMiTtSrVtVgVaNdPlYdFdDcWlGpDpDlRpRqPlRcTdEdYlHlHqTaVaIeYaEeAeHe...
MQVWPGQAYPLGATYDGAGTNFAVFSEAAHRIELCLLHDDGSETAVELRETDAFVRHAYLPGVMPGQRYGFRVHGPYAPERGLRCNAAKLLLDPYARAVSGRVRWGEAVYGYPFGRPDARNDLDSAPDTMTSVVVNPYFDWGDDRRPRTEYHHTVIYEAHVKGLTMLHPDLPEELRGTYAGLAHPSVIGHLRELGVTALELMPVHQFVNDHRLVDAGLSNYWGYNTIGFFAPHNAYASWGDRGQQVLEFKSAVRALHQAGIEVILDVVYNHTAEGNHLGPTLSMRGLDNPSYYRLADDPRYYMDTTGTGNSLLMRSPHVL...
7U3B_1_k12
1
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2384321
P15121
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5N1O_1_k12
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5288834
Q9R4E4
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C[C@H](O)CC(C)(C)O
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3MKO_1_k12
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174
O95696
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5PRF_1_k12
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92824
P19483
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O=C(O)C[C@@H](O)C(=O)O
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SEQQYRIEHDTMGEVRVPAEALWRAQTQRAVENFPISGRGLERTQIRALGLLKGACAQVNKDLGLLAAEKADAIIAAAQEIADGKHDDQFPIDVFQTGSGTSSNMNANEVIASIAAQATPPVVVHPNDDVNMSQSSNDTFPTATHLAATEAAVRDLIPALEYLQQALATKAKAWKTVVKSGRTHLMDAVPVTLGQEFGGYARQIEAGIERVKATLPRLGELPIGGTAVGTGLNAPDGFGAKVVEVLKQSTGLSELKTASDSFEAQAARDGLVEGSGALKTIAASLTKIANDIRWMGSGPLTGLGEIQLPDLQPGSSIMPG...
3RRP_2_k12
2
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23700
Q7N562
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ERILVTGGAGFIGSHLVDALLAKGYAVRVLDDLSTGKVGNLPMGDAGLELLVGDAADAALLADAVQGCDAVVHLAAVASVQASVEDPVATHQSNFIATLRLCEAMTAAGIRRVVFASAAAVYGNNGEGTPIAEDTPKSPLTPFAADKLASEYYLDFYRRQHGLEPVILRFFNIFGPRQDPSSPYSGVISIFSERAKAGRPITLFGDGGQTRDFVYVADLVKILVQGLESPAPAADATNVGLGGVTTLNDLIGALQQISGKPLQVSHGATRSGDIRHSKADNRRLRERFDLGTPSSLAEGLERLYRSL
6WJA_2_k12
1
-9.2
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s665
Q8Z6I2
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][CH0][Branch1][Ring1][CH2][CH3][=CH1][NH0][Ring1][O][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
CCC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2NCNC(N)=C12
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MTIAVTGSIATDHLMRFPGRFSEQLLPEHLHKVSLSFLVDDLVMHRGGVAGNMAFAIGVLGGEVALVGAAGADFADYRDWLKARGVNCDHVLISETAHTARFTCTTDVDMAQLASFYPGAMSEARNIKLADVVSAIGKPELVIIGANDPEAMFLHTEECRKLGLAFAADPSQQLARLSGEEIRRLVNGAAYLFTNDYEWDLLLSKTGWSEADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVGVVPETDPTGVGDAFRAGFLTGRSAGLGLERSAQLGSLVAVLVLESTGTQEWQWDYEAAASRLAGAYGEHAAAEIVAVL...
4PVV_1_k12
1
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s691
P0DTC1
[C@H1][Branch1][S][NH0][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][NH0][Branch1][C][H][NH1][Ring1][=Branch2][CH2][CH2][CH2][NH0][Branch2][Ring1][Branch1][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][Branch2][CH1][=CH1][NH0][Ring1][Branch1][H][CH2][Ring2][Ring1][O]
OCC1=CN([C@H]2CCCN(C3NCNc4[nH]ccc43)C2)NN1
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VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
5SOT_1_k12
1
-7.2
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311
P50053
[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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GSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIVGLVPRGSQILCVGLVVLDVISLVD...
5WBO_2_k12
2
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174
Q498M4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
5EAM_1_k12
0
-2.7
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s428
P9WJF1
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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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TTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGLGRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAALPFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADGEIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVTASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQLPAKLRSEPLKFDAPELWYRKSGTYRGKVQNLTQFYHPGFLQYQFVIPTEAVDEFKKIIGVIQASGHYSFLN...
4P8C_4_k12
1
-13.9
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5288845
Q24451
[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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3EJP_1_k12
0
-4
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174
P09041
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4O6U_1_k12
0
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444205
P29254
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7C75_1_k12
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753
Q55DV9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4XQ2_1_k12
0
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444205
P00533
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3B2U_1_k12
0
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679
Q06187
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4RFY_1_k12
0
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638153
P9WFQ9
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3D3S_2_k12
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s680
Q4D3W2
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5VXI_1_k12
2
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s428
P0AC41
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8PLW_1_k12
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s299
P32324
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3B82_1_k12
1
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174
P42330
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4FAL_2_k12
0
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444205
872279
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5FF1_1_k12
0
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s333
P04392
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C[C@@H](O)[C@H](N)[C@H]1NC(=Cc2ccc(O)cc2)C(=O)N1CC=O
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174
P9WN47
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4QVB_3_k12
0
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s197
P04629
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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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AMARILKTAYTFDDVLLVPNKSEVLPNEVSLKTQLTKKIQLNIPLMSASMDTVTESKMAIAMAREGGIGIIHKNMTIEDQAREVDRVKRSGGLLCGASIGVTNDMMERVDAVVKAKVDVIVLDTAHGHSKGVIEGVKRIKAKYPELQVIAGNIATPEAVRDLAEAGADCVKVGIGPGSICTTRIVAGVGVPQLTAVMDCAEEGKKLGIPVIADGGLKYSGDIVKALAAGACAAMMGSIFAGCEEAPGAIEIYQGRSYKVYRGMGSLGAMAKFVPEGVEGRIAYKGHLADTIYQLIGGIKSGMGYLGAPTLENLYENANFV...
5UXE_1_k12
1
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176
Q9BU02
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MDYNLALDKAIQKLHDEGRYRTFIDIEREKGAFPKAQWNRPDGGKQDITVWCGNDYLGMGQHPVVLAAMHEALEAVGAGSGGTRNISGTTAYHRRLEAEIAGLHQKEAALVFSSAYNANDATLSTLRVLFPGLIIYSDSLNHASMIEGIKRNAGPKRIFRHNDVAHLRELIAADDPAAPKLIAFESVYSMDGDFGPIKEICDIAEEFGALTYIDEVHAVGMYGPRGAGVAERDGLMHRIDIFNGTLAKAYGVFGGYIAASARMVDAVRSYAPGFIFSTSLPPAIAAGAQASIAFLKTAEGQKLRDAQQMHAKVLKMRLKA...
2BWN_1_k12
0
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12388
P02945
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC
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AQITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAEAPEPS
1CWQ_3_k12
0
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s367
P19549
[CH0][=CH0][Branch1][=Branch2][NH0][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring1][=C][NH0][Branch2][Ring1][C][CH2][CH0][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch2][NH0][Branch1][C][H][NH0][Ring2][Ring1][=N][...
c1ccc2c(CN3NNC4=C(N5CCCCC5)NCNC43)cccc2c1
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QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEET
5SHS_1_k12
1
-10.8
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s76
P22515
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
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
VdRdRdLdPpFaSdTdVdSdKpQvDnLqAvAqFlEcRvIlVaPpGpGfVkVdTqDdPqEvAvLvQfAvPqNqVaDaWpLlRrTpLgRgGeCdSaKrViLeLgRePdRqTaSlElEsVvSlHsInLlRlHvCcHvEvRrNrLaAfVeNaPeQaGeGlNrThGfMdVfGaGfSrVhPdVnFyDhEgIyIyLySyTpAcRnMqNaRdVwLdSdFaHdSlVpSqGrIkLtVkCgQwAqGrChVqLqElEvLvSqRvYvVvEvEvRsDqFwIgMaPlLaDdLaGlAcKrGvSrCgHtInGqGqNcVqAqTqNqAfGqGhLfRqFc...
VRRLPFSTVSKQDLAAFERIVPGGVVTDPEALQAPNVDWLRTLRGCSKVLLRPRTSEEVSHILRHCHERNLAVNPQGGNTGMVGGSVPVFDEIILSTARMNRVLSFHSVSGILVCQAGCVLEELSRYVEERDFIMPLDLGAKGSCHIGGNVATNAGGLRFLRYGSLHGTVLGLEVVLADGTVLDCLTSLRKDNTGYDLKQLFIGSEGTLGIITTVSILCPPKPRAVNVAFLGCPGFAEVLQTFSTCKGMLGEILSAFEFMDAVCMQLVGRHLHLASPVQESPFYVLIETSGSNAGHDAEKLGHFLEHALGSGLVTDGTMA...
6LPN_1_k12
1
-14
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s736
P18031
[C@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch2][Ring2][#Branch1][NH0][Branch2][Ring2][C][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH0][Branch2][Ring1][C][C@][Branch1][C][FH0][Branch1][C][FH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][CH1][=CH1][Ring1][#C][H][C...
NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
MdHdHvHvHlHlHvEvMlEvKvEvFlEvQvIcDvKvSvGvSpWlAvAvIlYvQvDvIlRqHvEpAfSdDdFaPaCqRvVlAcKpLdPpKvNnKpNvRqNaRpYdRpDpVfSaPwFhDvHvSfRaIqKfLqHpQdEdDpNrDrYdIhNrAwSgLwIqKqMdEvEvAlQgRfSiYaIiLfThQaGaPgLdPpNqTcClGlHvFvWvEsMsVcWvEvQlKqSfRqGeVeVeMeLeNaRdVqMdEaKpGhShLgKlChAdQpYsWaPdQdKpEvEgKqEwMdIaFdEdDpTnNqLkKmLkTgLwIpSdEwDaIdKdSdYfYkTi...
MHHHHHHEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFI
2CNE_1_k12
1
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444205
Q24372
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6ON9_2_k12
0
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s257
P52270
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4TNH_6_k12
1
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753
Q46389
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2YCJ_1_k12
0
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5288845
Q5IS54
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C[C@@H](O)CC(C)(C)O
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2XZT_1_k12
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45840924
Q96MU7
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6YNK_1_k12
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753
P9WPA7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3AVO_2_k12
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8172
P30419
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3FVR_4_k12
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444205
P02699
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6FKC_2_k12
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445184
P0DO65
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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VPQKPKVSLNPPWNRIFKGENVTLTCNGNNFFEVSSTKWFHNGSLSEETNSSLNIVNAKFEDSGEYKCQHQQVNESEPVYLEVFSDWLLLQASAEVVMEGQPLFLRCHGWRNWDVYKVIYYKDGEALKYWYENHNISITNATVEDSGTYYCTGKVWQLDYESEPLNITVIKAP
1J86_2_k12
0
-2.3
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3776
P23526
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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1LI4_1_k12
0
-2.5
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s711
P0DTC1
[NH0][Branch1][P][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][Branch1][C][H][NH0][CH2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][Ring1][=Branch1]
O=C(Cc1cccc(Cl)c1)NN1CNc2ccccc21
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GBX_2_k12
1
-7.1
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444205
P0DTC1
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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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TDALNVLLIIVDDLRPSLGCYGDKLVRSPNIDQLASHSLLFQNAFAQQAVAPSRVSFLTGRRPDTTRLYDFNSYWRVHAGNFSTIPQYFKENGYVTMSVGKVFHPGISSNHTDDSPYSWSFPPYHPSSEKYENTKTCRGPDGELHANLLCPVDVLDVPEGTLPDKQSTEQAIQLLEKMKTSASPFFLAVGYHKPHIPFRYPKEFQKLYPLENITLAPDPEVPDGLPPVAYNPWMDIRQREDVQALNISVPYGPIPVDFQRKIRQSYFASVSYLDTQVGRLLSALDDLQLANSTIIAFTSDHGWALGEHGEWAKYSNFDVA...
6IOZ_1_k12
0
-3.9
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s624
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...
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)NCN[C@H]54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
8FH7_1_k12
1
-13
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162678541
P30613
[CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][Ring1][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][CH1][=CH0][CH0][=Branch1][#Branch1][=CH0][Ring2][Ring1][C][OH0][H][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Ring1][=C]...
O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)N1CCNCC1)c(O)c2O
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5SCK_2_k12
1
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P68136
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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64689
P0AEX9
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5TIB_2_k12
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s1128
Q8CM25
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5WS5_11_k12
1
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8172
P22734
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3C8O_3_k12
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444205
I6Y9J2
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8DWA_1_k12
0
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[0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
10420404
Q5JIZ3
[NH0][Branch1][#Branch2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][Branch1][=Branch2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCN(CCCN)CCCN
SdHvMlRvEqIlIlEvRqVlKvEvKqTaTpIpPdVdYdEsRlTlIlElNlVlLlSlAqIlQqAvSwGqDaVlWlRsIsVlDlLrSsElEaPaLlPsLsVsVlAsVsVlTvAsLcYvEvLvGqYqVwAdFqEdNpNlQgViIhLgTpRpKvGvKvEvLvVcEvKvYvGvIrGhPhRdAdDdYpTqCdSpHqCqQsGqRlTvVdEdIcDpAvFvSpEvLlLlEvQvFvKcEvIlTcRvDpRpPdEaPaAdHlQqFqDlQdAfYeVfTdPsEvTlTlVsAsRvVvAvLvMcHvSvRvGvDaLfEaNqKwEeVeFeVeLeGaDd...
SHMREIIERVKEKTTIPVYERTIENVLSAIQASGDVWRIVDLSEEPLPLVVAVVTALYELGYVAFENNQVILTRKGKELVEKYGIGPRADYTCSHCQGRTVEIDAFSELLEQFKEITRDRPEPAHQFDQAYVTPETTVARVALMHSRGDLENKEVFVLGDDDLTSVALMLSGLPKRIAVLDIDERLTKFIEKAADEIGYENIEIFTFDLRKPLPDYALHKFDTFITDPPETVEAIRAFVGRGIATLKGPGCAGYFGITRRESSLDKWREIQRVLLNEFGVVITDIIRNFNEYVNWGYVEETRAWRLLPIKVKPSYNWYKS...
5XNC_2_k12
2
-6.2
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753
P50120
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdRlDdApNaGaTkWwEwMwEdSdNkEpNcFqElGvWqMlKvAlLlDvIdDdFpAvLvRsKvIvAvVvRpLwTtLwTiLwVhIwDdQdDdGqDqNwFiKwViKwCiTdStTpFpWdNiYfDiVdDiFdTgVaGpVdEwFdDwEdYqTrKvSrLgDsNgRdHtVwKtAwLhVwTyWdEpGdDsVkLiVwCiVdQtKdGdEdKwEpNpRaGtWkKiKwWdIdEdGpDqKkLiYwLiEwLgTdCtGhDpQdViCmRiQiVmFiKgKgKd
TRDANGTWEMESNENFEGWMKALDIDFALRKIAVRLTLTLVIDQDGDNFKVKCTSTFWNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGEKENRGWKKWIEGDKLYLELTCGDQVCRQVFKKK
7LHM_3_k12
0
-4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0]
12279888
P54635
[NH0][Branch1][C][H][CH0][Branch1][Branch2][NH0][CH2][CH2][CH2][CH2][Ring1][Branch1][=CH1][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][Ring1][S][=OH0]
O=c1[nH]c(N2CCCC2)cc2ccccc12
FdYdKdRdEpMdFdDdPpAaEfKeYqKdMaDaHfRpRaRaGeIaAeLeIeFeNfHeEfRaFaFdWlHqLvTlLfPhEgRdRfGqTrCvAlDlRvDvNlLvTvRvRlFvSvDvLlGrFhEhVyKdCyFdNyDqLdKaApEvEvLvLlLvKvIlHlEvVrSqTpVdSaHcAlDrAhDqCeFyVeCyVeFyLaSaHaGaEaGeNqHwIgYdAgYrDyAgKiIdEgIpQqTsLsTlGvLcFnKdGdDvKnCrHpSnLcVvGsKhPaKyIeFyIaIyQeAyAaRdGgNdQrHpDdVdPsVdIdPdTpNwIdTkEdVkDgAaAhSg...
FYKREMFDPAEKYKMDHRRRGIALIFNHERFFWHLTLPERRGTCADRDNLTRRFSDLGFEVKCFNDLKAEELLLKIHEVSTVSHADADCFVCVFLSHGEGNHIYAYDAKIEIQTLTGLFKGDKCHSLVGKPKIFIIQAARGNQHDVPVIPTNITEVDAASVYTLPAGADFLMCYSVAEGYYSHRETVNGSWYIQDLCEMLGKYGSSLEFTELLTLVNRKVSQRRVDFCKDPSAIGKKQVPCFASMLTKKLHFFPKSMFDPAEKYKMDHRRRGIALIFNHERFFWHLTLPERRGTCADRDNLTRRFSDLGFEVKCFNDLKA...
4N7M_1_k12
1
-8.1
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s890
P0DOX8
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CC1NN[C@@H](N2CCC(C(=O)N3NCC[C@H]3c3cc(F)cc(F)c3)CC2)O1
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6R5F_1_k12
1
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753
P0C0Y9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
1T56_2_k12
0
-2.9
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8117
Q8N1Q1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4QSJ_2_k12
0
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679
Q9Y2J2
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5RZZ_2_k12
0
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753
Q38PU7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6QAD_2_k12
0
-3
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3EC7_2_k12
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679
P22411
[OH0][=S@@][Branch1][C][CH3][CH3]
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6G2V_2_k12
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8117
Q5KUI2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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5UVF_2_k12
0
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159055
P17707
[OH0][=CH0][C@][Branch1][C][CH3][CH2][CH2][C@H1][Branch1][Ring2][CH2][Ring1][#Branch1][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2
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2A1O_2_k12
2
-5.5
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s200
P24941
[CH1][=CH1][CH0][=CH0][Branch2][Ring1][#Branch2][CH1][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch1][H][C@H1][Branch2][Ring1][S][NH0][Branch2][Ring1][O][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=N][S@@][=Branch1][C][=OH0][...
NS(=O)(=O)c1ccc(NN[C@@H]2C(=O)Nc3ccc(C(=O)NCCC4=CNCN4)cc32)cc1
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLAREVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
4FKV_2_k12
1
-10.7
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444205
P16278
[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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5EUK_1_k12
0
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445395
D4QFE7
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2A7N_2_k12
1
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s976
P23819
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NC1=CCN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)C(=O)N1
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EMRIGHGFDVHAFGGEGPIIIGGVRIPYEKGLLAHSDGDVALHALTDALLGAAALGDIGKLFPDTDPAFKGADSRELLREAWRRIQAKGYTLGNVDVTIIAQAPKMLPHIPQMRVFIAEDLGCHMDDVNVKATTTEKLGFTGRGEGIACEAVALLIKEMRIGHGFDVHAFGGEGPIIIGGVRIPYEKGLLAHSDGDVALHALTDALLGAAALGDIGKLFPDTDPAFKGADSRELLREAWRRIQAKGYTLGNVDVTIIAQAPKMLPHIPQMRVFIAEDLGCHMDDVNVKATTTEKLGFTGRGEGIACEAVALLIK
3ERN_2_k12
2
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s632
Q9L4P2
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6T0P_2_k12
1
-8.1
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s691
Q9U419
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6MAY_1_k12
1
-9.1
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s687
Q58715
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5R0B_1_k12
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