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
s204
O70589
[C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
DdVpLdFdEvDvVqYkEdLwCdEdVfIpGaKaGdPqFfSwVtVkRtRwCiIaNgRpEvTpGrQaQiFwAiVkKiIkVgDqVqAvKsFqTcSpSpPpGpLgShTpEvDlLvKvRqElAvSvIvCqHqMpLqKdHdPpHqIaVwEhLfLdEdTwYdSdSdDpGnMmLiYiMtViFtEgFdMqDaGfAaDfLdClFvElIvVlKvRvAvDvAvGpFdVfYdSfElAlVlAlSlHqYqMlRlQsIvLlEvAsLvRvYvCcHvDvNqNqIkIdHqRqDaVqKaPsHnCqVwLtLfAnShKsEdNpSvAtPhViKhLgGyGnFsGs...
DVLFEDVYELCEVIGKGPFSVVRRCINRETGQQFAVKIVDVAKFTSSPGLSTEDLKREASICHMLKHPHIVELLETYSSDGMLYMVFEFMDGADLCFEIVKRADAGFVYSEAVASHYMRQILEALRYCHDNNIIHRDVKPHCVLLASKENSAPVKLGGFGVAIQLGESGLVAGGRVGTPHFMAPEVVKREPYGKPVDVWGCGVILFILLSGCLPFYGTKERLFEGIIKGKYKMNPRQWSHISESAKDLVRRMLMLDPAERITVYEALNHPWLKERDRYAYKIHLPETVEQLRKFNARRKL
3C0H_1_k12
2
-6.8
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49835947
P07700
[CH0][Branch2][Ring1][P][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][=C][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][OH0][H][OH0][H][OH0][H][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
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AAKVMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVYLRVYREAKEQIRKIDRASKRKTSRVMAMKEHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLLAAAKVMSLLMALVVLLIVAGNVLVIAAIGS...
6H7L_1_k12
2
-6
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22288759
Q5R7D3
[CH1][=CH1][CH0][=CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][=Branch2][CH1][=CH1][Ring1][=N]
Nc1[nH]cc2ccccc12
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
3PBD_2_k12
2
-6.7
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174
P04637
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5G4M_2_k12
0
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94274
P11309
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Ring1][Branch2][CH1][=CH1][CH2][OH0][H]
OCC=Cc1ccc(O)cc1
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4I38_1_k12
0
-4.7
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444205
Q55891
[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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6TWS_2_k12
2
-5.2
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753
P55931
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SNAMCEIFIRANQRSYSVQARSLRLHGVATSVRLEQLFWDVLEEIAARDGMRVTQLIERLYDELVQYRGEAANFTSFLRVCCLRYQVLQAEGRIPADATVPIRSLDAQAVLRGLPANLYDSRPLGSNAMCEIFIRANQRSYSVQARSLRLHGVATSVRLEQLFWDVLEEIAARDGMRVTQLIERLYDELVQYRGEAANFTSFLRVCCLRYQVLQAEGRIPADATVPIRSLDAQAVLRGLPANLYDSRPLG
3KK4_1_k12
0
-3.2
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753
P28482
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPfEdMdVdRpGnQhVgFdDrVdGdPdRqYwTdNdLwSaYwIdGaEdGdAdYfGwMtVkCtSwAtYaDgNnVvNvKgVaRiVkAiIkKiKkIgSqPqFlEvHdQlTqYsClQlRlTvLlRqEqIlKvIvLqLcRqFdRdHdEqNqIaIwGhIfNdDaIkIdRaAdPpTdIlEvQrMgKrDiViYiItViQtDhLdMfEdTaDwLqYlKvLvLlKvTvQdHqLdSdNlDvHlIlClYvFlLlYlQsIvLlRlGvLlKqYqIcHvSlAqNqVkLaHqRqDqLdKdPgSrNqLwLtLaNhTpTvCrDrLiKhIgChDrFsGs...
GPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMEL...
8PT3_1_k12
0
-3.2
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174
P26664
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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QKTLHIYNWSDYIAPDTVANFEKETGIKVVYDVFDSNEVLEGKLMAGSTGFDLVVPSASFLERQLTAGVFQPLDKSKLPEWKNLDPELLKLVAKHDPDNKFAMPYMWATTGIGYNVDKVKAVLGENAPVDSWDLILKPENLEKLKSCGVSFLDAPEEVFATVLNYLGKDPNSTKADDYTGPATDLLLKLRPNIRYFHSSQYINDLANGDICVAIGWAGDVWQASNRAKEAKNGVNVSFSIPKEGAMAFFDVFAMPADAKNKDEAYQFLNYLLRPDVVAHISDHVFYANANKAATPLVSAEVRENPGIYPPADVRAKLFTL...
6YED_1_k12
0
-2.8
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s644
P29473
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3DQT_4_k12
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s83
Q9WCE8
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2JJ8_1_k12
1
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Q07820
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s628
O77404
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NCc1c(N)[nH]c2ccc(Oc3ccc(NC(=O)[C@@H](N)CO)cc3)cc12
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5AJV_1_k12
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753
P04818
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6R2E_2_k12
0
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s1060
Q96PN6
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CN(C)CCOC(=O)C1=C(Cc2ccccc2)C(C2C=C(Cl)NC(N)N2)NN1C
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8COT_4_k12
1
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177
P00004
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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3O1Y_1_k12
0
-1.9
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[0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0]
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753
P04062
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6EP6_1_k12
0
-3.7
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69672
P25377
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2WK6_1_k12
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55219745
P00491
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NC1=CCNC(=O)N1
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5KO6_2_k12
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753
P13702
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1ZIX_1_k12
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444205
P9WN95
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3WLW_1_k12
0
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439352
P32427
[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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1RE5_2_k12
0
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174
Q28640
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5SD9_2_k12
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s570
O14965
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7JGV_1_k12
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s674
Q57913
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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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2W4Z_1_k12
2
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176
P78563
[CH0][Branch1][C][OH1][Branch1][C][CH3][=OH0]
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444205
P30043
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7O2G_1_k12
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s109
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s769
Q96MU7
[CH1][=Branch2][Ring1][#Branch2][=CH1][CH2][CH2][OH0][CH0][=CH1][CH1][=CH0][Branch1][N][CH1][NH0][Branch1][C][H][CH1][=CH1][NH0][Ring1][=Branch1][H][CH1][=CH1][Ring1][=N][CH2][CH2][CH2][OH0][CH0][=CH1][CH1][=CH0][Branch1][N][CH1][NH0][Branch1][C][H][CH1][=CH1][NH0][Ring1][=Branch1][H][CH1][=CH1][Ring1][=N]
C(=CCCOc1ccc(C2NC=CN2)cc1)CCCOc1ccc(C2NC=CN2)cc1
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MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFEH
5DKN_1_k12
0
-4.8
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6503
Q837U7
[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
MdKfReDeYaVlTdTcEvTpYpTaKlEvErMlHvYvLlVlDvLlSlLvKvIcKvEvAcIvKvNvGpYhYqPaQqLlLqKaNaKfSeLeGeMeIaFeQaQdSdSdTdGlTlRvVvSlFlEqTvAlMqEvQsLnGhGyHgGyEdYyLdAyPcQvIdQpLcGpHpEdTdIlElDvTvSqRvVvLvSlRvLpVgDqIeLyMeAyRaVdEaRaHsHvSsIqVvDsLsAcNvCrAhTpIhPyVyIyNyGcMySyDqYaNaHhPrTlQlElLsGlDvLvCsTvMcVvEvHvLpPdEpGpKdKdLlElDaCaKeVeVeFeVfGeDaAp...
MKRDYVTTETYTKEEMHYLVDLSLKIKEAIKNGYYPQLLKNKSLGMIFQQSSTGTRVSFETAMEQLGGHGEYLAPQIQLGHETIEDTSRVLSRLVDILMARVERHHSIVDLANCATIPVINGMSDYNHPTQELGDLCTMVEHLPEGKKLEDCKVVFVGDATQVCFSLGLITTKMGMNFVHFGPEGFQLNEEHQAKLAKNCEVSGGSFLVTDDASSVEGADFLYTDVWYGLYEAELSEEERMKVFYPKYQVNQEMMDRAGANCKFMHCLPATRGEEVTDEVIDGKNSICFDEAENRLTSIRGLLVYLMNDYEAKNPYDLIK...
4AM8_2_k12
0
-3.5
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174
A0R4M9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SGDSDFVVVANRLPIDLSWKRSPGGLVTALEPLLRRRRGAWIGWPGIPDSDEDPIVDGDLVLYPVRLSADDVAQYYEGFSNATLWPLYHDVIVKPIYNRQWWERYVEVNRRFAEATSRAAARGATVWVQDYQLQLVPKMLRELRPDLTIGFFLHIPFPPVELFMQLPWRTEITDGLLGADLVGFHLPGGAQNFLFLARRLVGANTSRASVGVRSKFGEVQIGSRTVKVGAFPISIDSADLDRQARQRSIRQRARQIRAELGNPRRILLGVDRLDYTKGIDVRLQAFAELLAEGRVNREDTVFVQLATPSRERVEAYRLLR...
5K41_2_k12
0
-2.3
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174
P22906
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4QE8_2_k12
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81462
Q9SXA6
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OCCN(CCO)C(CO)(CO)CO
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3SNG_4_k12
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25223631
O34640
[CH0][Branch2][Ring2][Branch1][NH0][Branch1][C][H][C@@H1][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][C@@H1][CH2][CH0][=CH0][Branch1][O][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][OH0][Ring1][=N][=Branch1][C][=OH0][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][R...
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1
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6SUM_1_k12
1
-8.7
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62047230
P0DTC1
[CH2][Branch1][P][NH0][CH1][=CH1][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][CH1][=CH0][Ring1][#Branch2][Ring1][#Branch1][CH0][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][C][CH3][OH0][Ring1][#Branch2]
Cc1oc(Cn2ccc3ccc(Br)cc32)cc1C(=O)O
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SNKKTKLIHGGHTTDDYTGAVTTPIYQTSTYLQDDIGDLRQGYEYSRTANPTRSSVESVIATLENGKHGFAFSSGVAAISAVVMLLDKGDHIILNSDVYGGTARALTKVFTRFGIEVDFVDTTHTDSIVQAIRPTTKMLFIETPSNPLLRVTDIKKSAEIAKEHGLISVVDNTFMTPYYQNPLDLGIDIVLHSATKYLGGHSDVVAGLVATSDDKLAERLAFISNSTGGILGPQDSYLLVRGIKTLGLRMEQINRSVIEIIKMLQAHPAVQQVFHPSIESHLNHDVHMAQADGHTGVIAFEVKNTESAKQLIKATSYYTL...
7MDB_2_k12
2
-6.5
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s252
W7JX98
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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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TYRSIGSTAYPTIGVVLLGGIANPVTRTPLHTSAGIAYSDSCGSIRSETRIYADEATHIYFNGTESTSVRRVLDRYSSVFEEAFGTKTVSYSSQNFGILSGSSDAGAASIGAAILGLKPDLDPHDVENDLRAVSESAGRSLFGGLTITWSDGFHAYTEKILDPEAFSGYSIVAFAFDYQRNPSDVIHQNIVRSDLYPARKKHADEHAHMIKEYAKTNDIKGIFDLAQEDTEEYHSILRGVGVNVIRENMQKLISYLKLIRKDYWNAYIVTGGSNVYVAVESENADRLFSIENTFGSKKKMLRIVGGAWHRRPE
4RKZ_1_k12
1
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8117
P29400
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6WKU_1_k12
0
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8200
P00734
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6KXL_2_k12
0
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s644
P03420
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O=c1n(CC2NC3NC(Cl)=CC=C3N2CCCC(F)(F)F)c2c(n1C1CC1)=CCNC=2
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6VKC_2_k12
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176
Q88GJ9
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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GSVHKHTGRNCGRKFKIGEPLYRCHECGCDDTCVLCIHCFNPKDHVNHHVCTDICTEFTSGICDCGDEEAWNSPLHCKAEE
3NIL_1_k12
0
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90655273
Q5ZJN2
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OS(O)(O)CCN1CCOCC1
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2HV8_2_k12
0
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753
P29476
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4H5G_5_k12
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174
P00366
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6FJG_3_k12
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64689
P22498
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6JIA_2_k12
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s724
P11838
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NC(=[NH2+])c1cc(-c2ccccc2)c(CNC(=O)c2ccc3occc3c2)s1
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GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWTFPATV
7OPW_1_k12
1
-7.5
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s881
O29953
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OS(O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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SMSFVIWITGPSGAGKTTLANALYKKLESMGYRVELLDGDGVRRKLYPNLGFSEEERWMHNRVVVEMARRLSRNGIITIVSVVSPYRAWREYARKEIEKFVEVYPRCPLEVRMKRDPKGLYSKALRGEIKGLTGLDGEYEEPENPEVVVDTDKMTVEEEVEAVLKKLMELGYL
7YQ1_1_k12
1
-8.7
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s132
P24666
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Ring1]
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174
Q5REY6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4HM2_1_k12
0
-3
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s21
P00489
[CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][NH0][Branch1][C][H][CH1][Ring1][#Branch2][CH0][Branch1][C][CH3][=CH1][CH1][=CH1][Ring1][#C]
CC1=CC=CC2=C(N)C=CNC12
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MRRVVVTGMGIVSSIGSNTEEVTASLREAKSGISRAEEYAELGFRCQVHGAPDIDIESLVDRRAMRFHGRGTAWNHIAMDQAIADAGLTEEEVSNERTGIIMGSGGPSTRTIVDSADITREKGPKRVGPFAVPKAMSSTASATLATFFKIKGINYSISSACATSNHCIGNAYEMIQYGKQDRMFAGGCEDLDWTLSVLFDAMGAMSSKYNDTPSTASRAYDKNRDGFVIAGGAGVLVLEDLETALARGAKIYGEIVGYGATSDGYDMVAPSGEGAIRCMKMALSTVTSKIDYINPHATSTPAGDAPEIEAIRQIFGAGDV...
3U0E_1_k12
2
-5.1
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8117
P11838
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4YD3_3_k12
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Q02127
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4OQV_1_k12
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176
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CC(=O)O
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3KKS_2_k12
0
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14257
Q65900
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
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7N9K_1_k12
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753
P84751
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVKLSESGPGLVKPSQSLSLTCTVTGYSITTNYAWTWIRQFPGNKLEWMGYIRSSVITRYNPSLKSRISITQDTSKNQFFLQLNSVTTEDTATYYCARYDYYGNTGDYWGQGTSVTVSSAKTTPPSVYPLAPGTAALKSSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLTSSVTVPSSTWPSQTVTCNVAHPASSTKVDKKIVPRDIVITQDELSNPVTSGESVSISCRSSRSLLYKDGRTYLNWFLQRPGQSPQLLIYLMSTRASGVSDRFSGSGSGTDFTLEISRVKAEDVGVYYCQQFVEYPF...
2AJS_1_k12
0
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174
Q7MM78
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8TH6_1_k12
0
-2.3
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70931
O31567
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOC
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3G7P_1_k12
0
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753
P42556
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5BZT_2_k12
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33032
Q6NSJ0
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7FT7_3_k12
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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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5M5Z_2_k12
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753
Q8DIF8
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OCC(O)CO
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7U7J_1_k12
0
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5280961
B2VBI7
[CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][=CH0][Ring1][#Branch2][OH0][CH1][=CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][Ring1][=C][=OH0]
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
AdGvRvKlMlDvIlVlIlRvAlAqWlQvLcFcLlEvQpGaFqSvApTdSaMlDvAnIsAcKvAsAsGvVhSdKsAvTsLvYcAvYvFpPvSgKsEvArLsFvAlSvLvIlVlAvElClEvSvLlQvRvDqLaPdVqPfKdLcSvAvGpLpSvEvAsLqRlDrFrAlRvQsYvLvHvTcFlIlHvRvKvDcVpAsFvVvRvIrIvAvNvEvSvGpRpFcPvVvLsAvRvLsFnYcEcSsGhPvEvAvTsIlRvRsLqAlQvFvLvEvEvAcRvAvAvRlVfLwEdFdDdDgPsMsEvAlAsNvQqFlLnScLqVlRvGpEc...
AGRKMDIVIRAAWQLFLEQGFSATSMDAIAKAAGVSKATLYAYFPSKEALFASLIVAECESLQRDLPVPKLSAGLSEALRDFARQYLHTFIHRKDVAFVRIIANESGRFPVLARLFYESGPEATIRRLAQFLEEARAARVLEFDDPMEAANQFLSLVRGELPLLIVLGLSDLTEEAIEQEIEAGLKFFLKACQPRGRKMDIVIRAAWQLFLEQGFSATSMDAIAKAAGVSKATLYAYFPSKEALFASLIVAECESLQRDLPVPKLSAGLSEALRDFARQYLHTFIHRKDVAFVRIIANESGRFPVLARLFYESGPEATIR...
6G8G_2_k12
1
-9.2
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679
Q8DIQ1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKfMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTqTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDcMqLqNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLfViQgAdGdNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAgNrPpKsThPwKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMcRfPpNlFrTwItKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGV
7NEV_1_k12
0
-1.8
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174
P03951
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
5QTU_1_k12
0
-3.3
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s24
P00698
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3ZTX_1_k12
1
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1560015
P56817
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2JJ4_1_k12
2
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176
Q5R4M0
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4WH1_1_k12
0
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s4
Q96GD0
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OCCN1CCN(CCS(O)(O)O)CC1
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2HX1_2_k12
2
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444205
G5ED00
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6EG1_1_k12
0
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174
P14639
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4U6B_2_k12
0
-1.9
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s501
P40149
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2JI6_4_k12
1
-9.2
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8117
Q57556
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MVILGVGYFLLGLILLYYGSDWFVLGSERIARHFNVSNFVIGATVMAIGTSLPEILTSAYASYMHAPGISIGNAIGSCICNIGLVLGLSAIISPIIVDKNLQKNILVYLLFVIFAAVIGIDGFSWIDGVVLLILFIIYLRWTVKNGSAEIEKNNPSVVFSLVLLIIGLIGVLVGAELFVDGAKKIALALDISDKVIGFTLVAFGTSLPELMVSLAAAKRNLGGMVLGNVIGSNIADIGGALAVGSLFMHLPAENVQMAVLVIMSLLLYLFAKYSKIGRWQGILFLALYIIAIASLRM
5JDH_5_k12
0
-2.2
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s68
P42336
[NH0][Branch2][Ring1][#Branch2][C@@][Branch1][C][CH3][CH2][CH2][NH0][Branch1][=C][CH0][=Branch1][C][=OH0][OH0][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][Ring1][=N][CH2][CH2][CH0][=CH0][Branch2][Ring1][=Branch1][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2]...
CC(C)(C)OC(=O)N1CC[C@](C)(N2CCC3=C(C4=CNC(N)NC4)N[C@@H](N4CCOCC4)N[C@@H]32)C1
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7K6N_1_k12
1
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446996
P14489
[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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1UZY_7_k12
2
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284
P21675
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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7K6F_2_k12
0
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138756783
O33830
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CCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C
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6EBV_1_k12
1
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448009
Q83M28
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
NC(CCO)(CCO)CCO
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MQSVTQLGSHVSVSEGALVLLRCNYSSSVPPYLFWYVQYPNQGLQLLLKYTSAATLVKGINGFEAEFKKSETSFHLTKPSAHMSDAAEYFCAVSESPFGNEKLTFGTGTRLTIIPNIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQSKDSDVYITDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTF
4GKZ_1_k12
0
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446308
P13726
[CH0][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][=CH1][CH1][=CH0][Branch1][P][C@][Branch1][C][CH3][Branch1][C][CH3][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH1][=CH1][Ring2][Ring1][=Branch2]
COCCOCCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1
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DTERAEWLNKTVKHMWPFICQFIEKLFRETIEPAVRGANTHLSTFSFTKVDVGQQPLRINGVKVYTENVDKRQIILDLQISFVGNCEIDLEIKRYFCRAGVKSIQIHGTMRVILEPLIGDMPLVGALSIFFLRKPLLEINWTGLTNLLDVPGLNGLSDTIILDIISNYLVLPNRITVPLVSEVQIAQLRFPVPKGVLRIHFIEAQDLQGKDTYLKGLVKGKSDPYGIIRVGNQIFQSRVIKENLSPKWNEVYEALVYEHPGQELEIELFDEDPDKDDFLGSLMIDLIEVEKERLLDEWFTLDEVPKGKLHLRLEWLTLMP...
4P42_2_k12
2
-6.3
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s587
P24627
[CH0][Branch2][Ring1][C][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][=CH1][CH1][=CH0][Branch2][Ring1][=Branch1][CH0][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][OH0][CH1][Ring1][N][CH3][CH1][=CH1][Ring2][Ring1...
CCC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccccc3)NOC2C)cc1
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2ZMB_3_k12
1
-7.3
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753
P34972
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GNGLLYGKRGLILGLANNRSIAWGIAKTASSAGAELAFTYQGEAMKKRVEPLAEEVKGFVCGHCDVSDSASIDAVFNTIEKKWGKLDFLVHAIGFSDKEELSGRYVDISESNFMMTMNISVYSLTALTKRAEKLMSDGGSILTLTYYGAEKVVPNYNVMGVAKAALEASVKYLAVDLGPKHIRVNAISAGPIKTLAASGIGDFRYILKWNEYNAPLRRTVTIEEVGDSALYLLSDLSRSVTGEVHHVDSGYNIIGMKAV
5TF4_2_k12
0
-3.1
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1031
O34453
[CH2][Branch1][Ring1][OH0][H][CH2][CH3]
CCCO
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4D7J_3_k12
0
-2.1
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8914
P84751
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][OH0][H]
CCCCCCCCCO
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6BY2_2_k12
0
-4.3
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3846558
Q8Z6I2
[CH3][NH0][CH2][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][Ring1][O][=OH0]
CN1Cc2ccccc2NC1=O
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5S8P_1_k12
2
-6.4
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311
P0DTE8
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2X7I_1_k12
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1LVW_2_k12
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8172
P04585
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5OTC_3_k12
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5232593
P11309
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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3R02_1_k12
0
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445184
Q775J3
[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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4XHJ_3_k12
0
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22123098
P0DTC1
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O=C1CC=CNN1
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5S4B_1_k12
0
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573
Q8DIQ1
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CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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5GTH_2_k12
1
-10.1
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s576
P21802
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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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TEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSTKTRQGVDDAFYTLVREIRKHKEKMS
8EDY_1_k12
1
-8.6
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s79
Q12068
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2ARD_1_k12
1
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s675
P00374
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NC1NC(=O)C2=C(NC=C(CNc3ccc(C(O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2)N1
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2W3B_1_k12
1
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7QM5_3_k12
0
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s183
O60885
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6ZGY_1_k12
1
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8117
Q9H2K2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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4HL5_1_k12
0
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