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
s26
O75385
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HHENLYFQGMEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK
6I6P_1_k12
1
-12.1
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6102785
P49610
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CC(=O)N[C@H]1C(NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
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4AZG_3_k12
1
-8.3
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679
Q9UNA4
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6T4P_2_k12
0
-1.8
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2129848
O54438
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CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCCC3)c12
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5V42_1_k12
1
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8200
Q07FI5
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6Q0H_3_k12
0
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174
P58154
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4CGF_2_k12
0
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679
P43133
[OH0][=S@@][Branch1][C][CH3][CH3]
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4D9W_2_k12
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s1089
Q8DIF8
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2FC2_1_k12
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444205
Q4WL81
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8PMS_3_k12
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174
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P58154
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2WZH_1_k12
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4LVC_2_k12
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80453
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7R5F_1_k12
1
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92824
P39214
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O=C(O)C[C@@H](O)C(=O)O
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7W0W_3_k12
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8117
P05024
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SMSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSALRKMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVSCAAGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVEDGRLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVKMGLPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALHVLESGGFRSLLINAVEASCIRTRELQSMADQ
8TCY_2_k12
0
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s85
P80457
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3UNA_2_k12
1
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444205
Q9LTR9
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174
Q7A120
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439357
O91745
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4GZX_4_k12
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Q6RUF5
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679
O75164
[OH0][=S@][Branch1][C][CH3][CH3]
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5FY8_1_k12
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7G8I_1_k12
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5232593
P39265
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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6IS2_2_k12
0
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52950093
Q8XNZ3
[P@@][=Branch1][C][=OH0][Branch1][Branch2][C@H1][Branch1][Ring1][CH2][CH3][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
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3LTH_2_k12
0
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s576
P00698
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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3KH5_2_k12
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174
Q8ZNC4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5I5X_2_k12
0
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444205
P00489
[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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6GT6_1_k12
0
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8172
O58888
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8SVK_2_k12
0
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176
Q07817
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4TUH_3_k12
0
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12000813
P00747
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4DUR_4_k12
0
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444205
Q9I685
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1MOX_1_k12
2
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444205
P56817
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6OKD_3_k12
0
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753
P0CL77
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FLV_1_k12
0
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174
P69333
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMaNdPdPdPdPdEdTqSdNdPvNvKaPdKfRdQdTwNlQlLlQvYlLcLqRpVpVqLlKvTvLlWcKvHdQpFlAqWvPcFqQlQdPwVdDgAcVvKvLvNvLpPvDcYlYcKvIqIqKvTpPtMaDgMsGvTsIlKnKsRnLsEvNvNrYvYdWhNdApQvEvCsIvQvDrFlNvTsMnFlTvNsCqYpIrYvNdKdPpGpDdDpInVnLvMsAsEvAvLsEvKvLsFnLvQvKsIvNvEpLrPdTdEiEd
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
6S25_2_k12
0
-3.3
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46941403
P0DTC1
[CH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][=CH1][CH0][Branch1][=C][CH0][=Branch1][C][=OH0][OH0][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][=CH1][CH1][=CH1][Ring1][S]
CC(=O)c1cccc(C(=O)OC(C)(C)C)c1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVrIlCdTdSpEvDcMfLaNpPhNdYsEvDvLsLvIvRvKdSdNqHvNrFiLwViQgAdGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCaYaNnGrShPtSdGdViYgQmCwAgMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNhIaDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
8JCK_2_k12
2
-5.5
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s789
P00734
[NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH1][=CH0][Ring1][=C][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1]
Clc1ccc(C2C=C(C3CCNCC3)NN2)cc1
IdVaEpGfSaDaAdEdIqGlMnSqPqWqQkVkMfLkFfRfKpSvPpQtEdLtLqCeGiAwSgLdIaSfDqRwWkViLkTfAfAqHvCsLaLdYaPpPvWvDpKhNhFdTfEqNvDrLiLkVmRkIgGlKdHwSfRhTpRdYdEpRpNpIgEiKdIiSfMgLfEpKgIkYaIaHpPpRpYqNdWnRpEaNfLrDqRrDgImAiLmMtKtLtKpKdPgVdAdFdSdDsYrIhHdPhVaCaLaPdDdRpEvTqAcAvSpLqLqQdAfGfYrKkGwRkVaTkGfWqGcNdLhKfElGhQtPdSrVtLiQtVmVdNiLwPgIwVh...
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE
1WAY_2_k12
1
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[OH0][=S@@][Branch1][C][CH3][CH3]
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ATNRDQESSGFAWWAGNARLINLSGKLLGAHVAHAGLIVFWAGAMTLFELAHFIPEKPMYEQGLILIPHIATLGWGVGPGGEVVDTFPFFVVGVVHLISSAVLGFGGVYHAIRGPETLEEYSSFFGYDWKDKNKMTTILGFHLIVLGIGALLLVAKAMFFGGLYDTWAPGGGDVRVITNPTLDPRVIFGYLLKSPFGGEGWIVSVNNLEDVVGGHIWIGLICIAGGIWHILTTPFGWARRAFIWSGEAYLSYSLGALSMMGFIATCFVWFNNTVYPSEFYGPTGPEASQAQAMTFLIRDQKLGANVGSAQGPTGLGKYLM...
8GN2_5_k12
0
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667531
P02945
[NH0][Branch1][C][H][Branch2][Ring1][Ring1][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2][C@H1][Branch1][C][CH3][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2]
C[C@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
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AELLSQQWEAGMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVALRVYREAKEQSRVMLMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLLA
2Y01_1_k12
1
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174
Q04771
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S76_2_k12
0
-2.6
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s280
P15028
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4CLM_1_k12
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70143
Q9UIF8
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5CUC_1_k12
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5288834
P00720
[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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3RUN_4_k12
0
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753
Q49174
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7B1S_2_k12
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s552
P35557
[CH0][Branch1][=N][SH0][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][=CH1][NH0][Branch1][C][H][CH1][Branch2][Ring2][Ring1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][Branch1][S][C@@H1][CH2][CH2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][CH2][CH2][Ring1][=Branch2][NH0][Branch1][C][H][...
CC(=O)N1CCC(C2NSC(NC3NC=C(SC4C=CC=CN4)C=C3OC3=C(C)NCC=C3)N2)CC1
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6E0I_3_k12
1
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444205
P01857
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2IWG_1_k12
0
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Q13882
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Q04439
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MRCLALDIGGTKIAAAIVKNEIEQRQQIHTPRENVVEGMHQALGKLLADYEGQFDYVAVASTGIINNGILSALNPKNLGGLAEFPLKASIAKHTDKPIGLLNDAQAATYAEYQLQNFEQVSNFVFITVSTGVGGGIVLNQILQTGSRGIAGHIGHTLADPNGAICGCGRRGCVEAIASGRAIEAVSSQWEDPCDPKEVFERFRKNDEKATALVERSAKAIANLIADLVISLDIQKIAIGGSVGLAEGYLSLVEKYLQDFPSIYCCEIETAKFGQDAGLIGAAYWVKDVLL
6JDB_1_k12
1
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753
Q7LBC6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6RSQ_1_k12
0
-3
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6572510
P11172
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O=c1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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MELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRL
7ASQ_1_k12
1
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4AH4_3_k12
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446996
O43173
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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5BO9_3_k12
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176
P12497
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4CJK_1_k12
0
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s213
P0C0Y9
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2AKR_2_k12
1
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14257
P02945
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
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5H2P_3_k12
0
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31275
P26368
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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3VAM_2_k12
0
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445395
670413
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5J8G_1_k12
1
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174
Q01217
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GFSATRSTVIQLLNNISTKREVEQYLKYFTSVSQQQFAVIKVGGAIISDNLHELASCLAFLYHVGLYPIVLHGTGPQVNGRLEAQGIEPDYIDGIRITDEHTMAVVRKCFLEQNLKLVTALEQLGVRARPITSGVFTADYLDKDKYKLVGNIKSVTKEPIEASIKAGALPILTSLAETASGQMLNVNADVAAGELARVFEPLKIVYLNEKGGIINGSTGEKISMINLDEEYDDLMKQSWVKYGTKLKIREIKELLDYLPRSSSVAIINVQDLQKELFTDSGAGTMIRRG
3ZZH_1_k12
0
-1.8
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s659
A0A0A2IDH4
[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][C...
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=C(N2)[C@@H](O)N[C@H](O)N1
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APAPFADFAPPVRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHSGSGVEGLVQEYSLSSQEGVALMCLAEALLRIPDTATRDALIRDKIADGNWKSHLSRSLFVNAATWGLVVTGKLTSTVNDRSLAAALTRLISRCGEPVIRRGVDMAMRMMGEQFVTGETIREALKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISIKLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLCLDGDLSGWNGM...
6X9D_1_k12
1
-14.2
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174
Q02287
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GVCKSYKSVALVVGVTGIVGSSLAEVLKLPDTPGGPWKVYGVARRPCPVWLAKKPVEYIQCDVSNNQETISKLSPLKDITHIFYVSWIGSEDCQTNATMFKNILNSVIPNASNLQHVCLQTGIKHYFAIFEEGSKVVPHDSPFTEDLPRLNVPNFYHDLEDILYEETGKNNLTWSVHRPALVFGFSPCSMMNIVSTLCVYATICKHENKALVYPGSKNSWNCYADAVDADLVAEHEIWAAVDPKAKNQVLNCNNGDVFKWKHIWKKLAEEFGIEMVGYVEGKEQVSLAELMKDKDQVWDEIVKKNNLVPTKLKEIAAFWF...
5DCY_1_k12
0
-2.7
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753
P09651
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ASRYKASTDYAKDAEGLTAPYVSQDPQETAALVRALDDAAKKFSVKKTRYAVASSPTGAEVDSWRFNDWDYKKPDLPTYARGLFTTRTQHGVPEIAVRGYDKFFNIDETRDTAWSAIRERTKGPYELTLKENGCIIFISGLEDGTLLVCSKHSTGDRSDVALSHSSAGEKHLEAQLERIGKTKEELARELRKRNATAVAELCDDSFEEHILAYGPDKAGLYLHGINLNIPEFITYPSPLVQKFAEDWGFRKTGLIIIDNIDDVKAFLEEVAETGAHDGRDVEGFVIRCKKSTNPGGPYHDWFFKYKFEEPYLMYRQWREC...
6N67_1_k12
0
-3.4
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125132
777170
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
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6NIX_2_k12
2
-5
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176
P00525
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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TFVALYDYESRTETDLSFKKGERLQIVNNSEGDWWLAHSLTTGRTGYIPSNYVAPS
5I11_2_k12
0
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s369
Q07WU7
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1JRY_2_k12
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753
Q795M6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7RF9_5_k12
0
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767
Q8IL11
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
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6EEE_2_k12
0
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s602
Q12051
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O=P(O)(O)C(O)(CN1C=C(c2cccc(-c3ccccc3)c2)C=CC1)P(=O)(O)O
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2E94_1_k12
1
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753
Q8CDM1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7SNB_1_k12
0
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6102785
O14757
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CC(=O)N[C@H]1C(NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
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TTPGPVMLDVVGTTLSRDDARRLAHPNTGGVILFARHFQNRAQLTALTDSIRAVREDILIAVDHEGGRVQRFRTDGFTVLPAMRRLGELWDRDVLLATKVATAVGYILAAELRACGIDMSFTPVLDLDYGHSKVIGDRAFHRDPRVVTLLAKSLNHGLSLAGMANCGKHFPGHGFAEAVALPTDDRTLDAILEQDVAPYDWLGLSLAAVIPAHVIYTQVDKRPAGFSRVWLQDILRGKLGFTGAIFSDDLSMEAAREGGTLTQAADAALAAGCDMVLVCNQPDAAEVVLNGLKASAESVRRIKRMRARGKALKWDKLIAQ...
5UTQ_1_k12
1
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753
Q9H2K2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdAdHaSdPdPpGpHdHaSwVdTkGdRcPdSpVpNpGpLpAdLdAiEdYiVgIgYdRdGpEvQpAdYdPdEpYdLdIdTdYdQdIdMdRdPdEd
MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
4HLK_3_k12
0
-2.8
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174
P14489
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdWeQdEaNdKlSvWlNvAvHlFvTvEvHvKvSwQdGkVkVkVwLkWaNwEpNvKvQrQyGiFyTmNnNdLpKvRqAlNfQdAkFdLqPcAaSlTlFcKlIlPvNlSlLlIlAcLcDqLvGvVvVpKvDaEqHpQdVkFdKaWaDpGcQdTdRdDpIdAnTlWlNrRgDiHhNgLlIlTvAcMqKvYsSvVnVlPvVvYsQlEvFsAqRvQvIcGdEdAvRnMqSlKvMlLcHvAlFlDvYqGaNpEsDdIqSaGdNdVsDsSdFcWsLqDvGnGdIgRiIgSgAfTvEsQlIlSvFsLqRvKcLlYvHvNvKnLrHpVg...
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5QAF_2_k12
0
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284
P48510
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
DdIdEdAdDpHkVdGkFpYpGwTdTkVdYfQdSdPdGvDgIdGiQwYiTfHiEdFiDrGqDhEtLqFwYtVqDpLlDvKvKlKdTtVdWgRpLdPvEvFsGpQpLpIdLdFdEgPsQvGvGvLvQvNnIsAvAvEvKvHvNvLvGvIvLvTcKvRvSvNvFnTdPdAdTdNaEdAdPkQdAwTdVkFdPwKpSdPdVaLdLaGqQdPkNtTkLiIkCiFkViDdNqIgFpPpPqVdIkNdIkTwWkLdRkNvSnKhStVdTdDpGqVkYdEkTdShFfLtVaNdRpDvHgSgFtHmKiLmSmYmLhTiFdIhPaSdDdDp...
DIEADHVGFYGTTVYQSPGDIGQYTHEFDGDELFYVDLDKKKTVWRLPEFGQLILFEPQGGLQNIAAEKHNLGILTKRSNFTPATNEAPQATVFPKSPVLLGQPNTLICFVDNIFPPVINITWLRNSKSVTDGVYETSFLVNRDHSFHKLSYLTFIPSDDDIYDCKVEHWGLEEPVLKHWEP
6BLX_3_k12
0
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s604
P0A2L3
[NH0][Branch1][#C][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][Se][H][Branch1][C][H][CH2][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1]
O=C(NCC1=CNCC=C1)c1ccccc1[SeH]
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ATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDAVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDAVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
7T8G_1_k12
2
-5.9
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76804
P11838
[CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][=C]
NCc1ccc(C(F)(F)F)cc1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QN1_2_k12
2
-5.8
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753
A3M1F6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DOK_2_k12
0
-3.2
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753
P0AEL6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7OU5_1_k12
0
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s292
P9WGR1
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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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AGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
5OIO_2_k12
1
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753
P48501
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPHMSGSRKFFVGGNWKMNGSRDDNDKLLKLLSEAHFDDNTEVLIAPPSVFLHEIRKSLKKEIHVAAQNCYKVSKGAFTGEISPAMIRDIGCDWVILGHSERRNIFGESDELIAEKVQHALAEGLSVIACIGETLSERESNKTEEVCVRQLKAIANKIKSADEWKRVVVAYEPVWAIGTGKVATPQQAQEVHNFLRKWFKTNAPNGVDEKIRIIYGGSVTAANCKELAQQHDVDGFLVGGASLKPEFTEICKARQSRKFFVGGNWKMNGSRDDNDKLLKLLSEAHFDDNTEVLIAPPSVFLHEIRKSLKKEIHVAAQNCY...
6OOI_2_k12
0
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753
P16442
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7D66_1_k12
0
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s684
P27707
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CCCC1=C(CSC2NC(N)=CC(N)N2)N[C@@H](c2ccc(OC)c(OCCO)c2)S1
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4Q1A_1_k12
1
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679
P75823
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5HCT_5_k12
0
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5232593
P17293
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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2F5T_2_k12
0
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753
P80188
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5KHP_1_k12
0
-3
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s199
Q57647
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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5G5X_1_k12
2
-6.8
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174
P55245
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6UY9_1_k12
0
-2.1
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6503
P0A006
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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1JF8_1_k12
0
-3.9
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445184
P01863
[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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6UQC_1_k12
0
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s691
P81180
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch2][NH0][CH2][NH0][Branch1][C][H][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Ring1][#Branch2][NH0][Branch1][C][H][CH1][=OH0][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][N][OH0][H]
O=CNC1=C(C(=O)O)NCN1[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
DdDlGlRfRaPaIfRaReAeLeIeSeVeYpDdKcTvGlLvVcDvLlAlQvGlLcSvAvAlGnVhEaIyIeSyTeGdSvTsAcKvTvInAvDvTvGvIrPdVhTdPyVlEcQnLqTqGvFdPdEqVdLpDvGnRqVcKrTqLvHgPcRsVnHlAlGlLqLqAqDqLvRvKdSpEvHsAvAvAvLcEvQvLvGvIhEhAhFgEqLeVyVeVyNeLaYqPpFlSvQvTcVvEvSvGvAhSdVpDvDvCsVvEvQrIpDhIdGnGrPlAvMsVlRqAsAnAlKvNnHlPsSrAhAaVyVdThDdPsLvGcYsHvGvVqLsAvAl...
DDGRRPIRRALISVYDKTGLVDLAQGLSAAGVEIISTGSTAKTIADTGIPVTPVEQLTGFPEVLDGRVKTLHPRVHAGLLADLRKSEHAAALEQLGIEAFELVVVNLYPFSQTVESGASVDDCVEQIDIGGPAMVRAAAKNHPSAAVVTDPLGYHGVLAALRAGGFTLAERKRLASLAFQHIAEYDIAVASWMQQTLAPEHPVAAFPQWFGRSWRRVAMLRYGENPHQQAALYGDPTAWPGLAQAEQLHGKDMSYNNFTDADAAWRAAFDHEQTCVAIIKHANPCGIAISSVSVADAHRKAHECDPLSAYGGVIAANTEV...
3ZZM_1_k12
1
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753
Q8A7J8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdKeVeWaLeVeGaAcYlGdIlVlSnTlTvAlMlVlGvAlRvAcIvEvRvGpInAdPdKlIpGlLfVpScEpLdPvHlFnEpGpIlEcKvYqAfPnFsSdFyEdFyGeGyHeEdIfRqLdLdSqNwAnYlEvAsAnKvEvHlWcEvLlNpRvHpFdDpRpEvIsLsEvArVcKnSvDvLgEnGpIyVgAyRdKaGaTaAqLqNqCqGdSdGlIvKvElLsGpDhItKdThLpEvGvEvGvLdSfLlAlErMrVlSvRvIlElEvDvIvKvSvFvAdDdDpEqTyVaVyIeNyVpAdSaTfEgPfLaPaNpYdSdEcEqYc...
MKVWLVGAYGIVSTTAMVGARAIERGIAPKIGLVSELPHFEGIEKYAPFSFEFGGHEIRLLSNAYEAAKEHWELNRHFDREILEAVKSDLEGIVARKGTALNCGSGIKELGDIKTLEGEGLSLAEMVSRIEEDIKSFADDETVVINVASTEPLPNYSEEYHGSLEGFERMIDEDRKEYASASMLYAYAALKLGLPYANFTPSPGSAIPALKELAEKKGVPHAGNDGKTGETLVKTTLAPMFAYRNMEVVGWMSYNILGDYDGKVLSARDNKESKVLSKDKVLEKMLGYSPYSITEIQYFPSLVDNKTAFDFVHFKGFLGK...
3QVT_1_k12
0
-3
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RCA_1_k12
0
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90655273
Q8CM25
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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4MPU_3_k12
0
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s211
P60016
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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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4X5G_2_k12
1
-8.3
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753
P28482
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3U2H_1_k12
0
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174
Q9Y251
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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FKNSTYSRSSVDVLYTFANCSGLDLIFGLNALLRTADLQWNSSNAQLLLDYCSSKGYNISWELGNEPNSFLKKADIFINGSQLGEDFIQLHKLLRKSTFKNAKLYGPDVGQPRRKTAKMLKSFLKAGGEVIDSVTWHHYYLNGRTATREDFLNPDVLDIFISSVQKVFQVVESTRPGKKVWLGETSSAYGGGAPLLSDTFAAGFMWLDKLGLSARMGIEVVMRQVFFGAGNYHLVDENFDPLPDYWLSLLFKKLVGTKVLMASVQGSKRRKLRVYLHCTNTDNPRYKEGDLTLYAINLHNVTKYLRLPYPFSNKQVDKYL...
5L9Y_1_k12
0
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s209
P08482
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6YUG_1_k12
1
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174
P93330
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3MHS_1_k12
0
-2.8
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s626
P54635
[CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][=C][Ring1][Branch2][CH3][CH2][C@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][C@H1][Ring1][O][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH0][Branch2][Ring1][...
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7LUI_2_k12
1
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