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
679
I6Y9J2
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSvEvDcMqLaNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQqAqGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GFB_1_k12
0
-2
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s789
P12268
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch2][NH0][NH0][Branch1][C][H][CH1][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][NH0][Branch1][C][H][CH2][Ring1][N][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch2][OH0][H...
NC(=O)C1NCN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)N1
TdSpYdVdPdDdDdGfLdTfApQcQvLvFqNpCdGpDpGfLaTaYpNlDfFkLdIwLaPfGdYdIfDdFdTdAlDvQlVfDfLaTwSfAaLpTfKlKpIdTiLwKsThPqLeVeSaSdPqMfDqTqVfTdEfAlGlMnAqIqAlMqAlLlTqGtGhIgGyFaIhHhHpNlCdTpPlEqFvQsAlNvEsVlRlKlVqKqKpYdEdQpGqFwIdTsDdPdVdVdLdSdPqKcGqIdIdSdSpRpDqIvDpFdLdEpHpDpCnFgLdEcEvIsMdTvKnRdEpDpLdVfVaAdPeApGvIdTdLpKvEvAqNvEvIvLcQvRv...
TSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKGIISSRDIDFLEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIAD...
1NF7_1_k12
1
-8.6
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134958427
P0C0Y9
[NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][C@H1][NH0][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][Ring1][N][Branch1][C][H][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H]
CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
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TIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNE...
6K58_2_k12
1
-7.7
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225922
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8B0U_1_k12
0
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s188
P0AEW6
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1NPT_1_k12
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s638
P23526
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4X7N_2_k12
1
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284
P00374
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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8CVD_1_k12
0
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448032
A7LXU3
[CH2][Branch1][=N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCOCCOCCOCCO
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4QIB_1_k12
0
-3.6
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s574
P18946
[CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH0][Branch1][=C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH0][Branch2][Ring2][Ring1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch2][Ring1][Ring2][CH0][Branch1][S][NH0][Branch1][C][H][C@@H1][CH2][...
CN1CCC(NC(=O)c2ccc(NC3=CC(NCc4ccccc4)=C(C(N)=O)CN3)cc2)CC1
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PTIFEERHLKYISQLGKGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMGSERDVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDML
5W86_1_k12
1
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90752316
P00760
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445184
P05164
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174
Q96323
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5VXO_3_k12
0
-2.9
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445318
J9VYP5
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][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][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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3HV7_2_k12
1
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8172
Q970Q8
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4NZY_4_k12
0
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64960
Q59146
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5H9Y_1_k12
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444205
P02699
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8A6C_2_k12
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s125
Q9GK12
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OCCCc4ccc(O)cc4)[C@@H](O)[C@H]3O)C2NCN1
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EEFIFRSKLPDIYIPKNLPLHSYVLENLSNHSSKPCLINGANGDVYTYADVELTARRVASGLNKIGIQQGDVIMLFLPSSPEFVLAFLGASHRGAIITAANPFSTPAELAKHAKASRAKLLITQACYYEKVKDFARESDVKVMCVDSAPDGCLHFSELTQADENEAPQVDISPDDVVALPYSSGTTGLPKGVMLTHKGLITSVAQQVDGDNPNLYFHSEDVILCVLPMFHIYALNSIMLCGLRVGAPILIMPKFEIGSLLGLIEKYKVSIAPVVPPVMMSIAKSPDLDKHDLSSLRMIKSGGAPLGKELEDTVRAKFPQA...
3NI2_2_k12
1
-11.5
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439352
P52293
[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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GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADF...
5U5P_1_k12
0
-3.4
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s39
A9CH39
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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8A1H_3_k12
0
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6578
P19157
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][C][=OH0][CH2][CH3]
CCC(N)=O
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ETITAGNEDCWSKRPGWKLPDNLLTKTEFTSVDECRKMCEESAVEPSCYILQINTETNECYRNNEGDVTWSSLQYDQPNVVQWHLHACSETITAGNEDCWSKRPGWKLPDNLLTKTEFTSVDECRKMCEESAVEPSCYILQINTETNECYRNNEGDVTWSSLQYDQPNVVQWHLHACS
1I8N_1_k12
0
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753
P58154
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEE...
3ZO4_1_k12
0
-3.3
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174
P08799
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7C0F_5_k12
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867
P04585
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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4KV8_4_k12
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s666
P31947
[ClH0][CH0][=CH1][CH1][=CH0][NH0][Branch2][Ring1][Ring1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][CH2][CH2][OH0][CH0][Ring1][S][=CH1][Ring2][Ring1][Ring2]
Cc1ccc(S(=O)(=O)N2CCOc3cc(Cl)ccc32)cc1
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7NVI_2_k12
1
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162678536
Q9I685
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5SCF_1_k12
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s623
P52895
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5PAS_1_k12
1
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5757
A0A0H2VAQ6
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
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3OLL_1_k12
1
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8117
P70790
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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ATHGGRAVIELREKILSGELPGGMRLFEVSTAELLDISRTPVREALSRLTEEGLLNRLPGGGFVVRRFGFADVVDAIEVRGVMEGTAARLAAERGVSKVALEEIDATVQQLDLCFGDRVDDVDFDGYAALNRIFHHQLAALCGSEMIRREVERASSLPFASPSAFLPDKANIGAFRRSLRGAQEQHKAIVAAIVAREGARAEAVAREHSRTARTNLEYMIREAPELIAQVPGLALIS
6ZA0_1_k12
0
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4475483
P35270
[CH1][=Branch1][=N][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][CH2][CH0][=Branch1][Ring1][=CH1][CH3][CH3]
CC=C(C)CCC=C(C)CCC=C(C)C
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3T5G_1_k12
1
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s684
B2B403
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][C][CH2][NH0][Branch1][C][H][CH0][=CH1][OH0][NH0][Branch1][C][H][CH1][Ring1][=Branch1][OH0][H][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][N]
CC1NC=C(COP(=O)(O)O)C(CNC2=CONC2O)=C1O
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ETPTRVYAEIDLDAVRANVRALRARAPRSALMAVVKSNAYGHGAVPCARAAQEAGAAWLGTATPEEALELRAAGIQGRIMCWLWTPGGPWREAIETDIDVSVSGMWALDEVRAAARAAGRTARIQLKADTGLGRNGCQPADWAELVGAAVAAQAEGTVQVTGVWSHFACADEPGHPSIRLQLDAFRDMLAYAEKEGVDPEVRHIANSPATLTLPETHFDLVRTGLAVYGVSPSPELGTPAQLGLRPAMTLRASLALVKTVPAGHGVSYGHHYVTESETHLALVPAGYADGIPRNASGRGPVLVAGKIRRAAGRIAMDQFV...
1VFS_1_k12
1
-9.1
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s670
P17736
[CH2][Branch2][Ring2][Ring1][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Branch1][CH2][CH2][CH2][NH0][Branch1][C][H][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH0][Branch1][O][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH1][CH2][NH0][Branch1][C]...
CC1=C(O)C(CN[C@@H](CCCNC(N)=[NH2+])C(=O)O)=C(COP(=O)(O)O)CN1
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ENLTQWEYLALNSELNIADGHARQALSPGQQKIVNELPVLWAESEQRPVQQIESEAHQAYFTLLGQHGYPAEPGRVLSCYSSSVSMEILARSLSASVDRVALVHPTFDNIADLLRGNGLDLVPVEEDALHGADLSAELLSSVGCVFVTTPNNPTGRVLAEERLRRLAEQCAEHGTVLALDTSFRGFDAAAHYDHYAVLQEAGCRWVVIEDTGKLWPTLDLKAGLLVFSEDIGLPVEKIYSDILLGVSPLILALIREFSRDAADGGLADLHAFILHNRSVVRRALAGVEGVSFPDPESRSSVERVAFAGRTGTEVWEELQR...
6C92_2_k12
1
-9.9
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753
P59071
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MQPFVYTTAPARIVFGTGSSVGVAEEIRRLGLSRALVLSTPHQKGDAEALAARLGPLAAGVFSDAAMHTPVEVTKRAVEAYRAAGADCVVSLGGGSTTGLGKAIALRTDAPQIVIPTTYAGSEVTPILGQTENGVKTTLRGPEILPEVVIYDAELTLGLPVGISMTSGLNAMAHAAEALYARDRNPIASMMAVEGLRAMIEALPGVRMEPQDTKARETALYGAWLCGTVLGAVGMSLHHKLCHTLGGSLDLPHAETHAVLLPYTIAYVEQAVPDQLAPLAALVGGRAGTGLYDFAARLGAPASLAALGVGGEDLDAMAEL...
3W5S_2_k12
0
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444279
Q6DPI6
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3G7F_4_k12
0
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8200
P10480
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6UWY_2_k12
0
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753
P00327
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3F4V_2_k12
0
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86287798
Q01469
[ClH0][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH0][Branch2][Ring1][#Branch1][NH0][Branch2][Ring1][C][CH0][Branch1][=C][NH0][CH2][CH2][CH2][C@@H1][Ring1][Branch1][CH0][=Branch1][C][=OH0][OH0][H][=OH0][H][=CH0][Ring2][Ring1][Ring2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C(O)[C@H]1CCCN1C(=O)Nc1cc(Cl)cc(Cl)c1-c1ccccc1
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7FY0_1_k12
1
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90655273
P12758
[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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GQTLLDALNVRVVGSGERVLVLAHGFGTDQSAWNRILPFFLRDYRVVLYDLVCAGSVNPDFFDFRRYTTLDPYVDDLLHILDALGIDQCAYVGHSVSAMIGILASIRRPELFSKLILIGASPRFLNDEDYHGGFEQGEIEKVFSAMEANYEAWVNGFAPLAVGADVPAAVREFSRTLFNMRPDITLFVSRTVFNSDMRGVLGLVKVPCHIFQTARDHSVPASVATYLKNHLGGKNTVHWLIIEGHLPHLSAPTLLAQELRRALS
6UH8_1_k12
2
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8117
P12833
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MTRLTVALSGACMVTRGGLITSDPAAERLRDLLRGTDFAVTNLEVVPSDGRGHPVHNAVGGGCLIADSAVLDEVTAAGFSVLGCANNHAMDLGTEGVLGTMDLLRARGIPYAGIGADLTGARRPVYADRPGGSLALLSCTATFLPGQEAADPSPELPGRPGLNPLRHTATMQVTADQMDVLRTIDAETGLRARRAEARALLGVDPALLDRLALFGTRFRTADAPGFTTECDPRDLDEIARWVGEARLRADLVVVSVHSHEPGPTPETPGEFLRVFAHRMIDEGAHAVVGHGPHFLRGVELYRNKPIFYSLGNIVSQIELT...
8GQB_1_k12
0
-3.4
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s578
P29473
[CH2][C@H1][Branch1][Ring1][OH0][CH3][C@H1][Branch1][Ring1][OH0][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
CO[C@@H]1[C@@H](O)[C@H](C)OC[C@@H]1OC
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AQDVYLTGNPQITFFKTVYRRYTNFAIESIQQTINGSVGFGNKVSTQISRNGDLITDIVVEFVLTKGGNGGTTYYPAEELLQDVELEIGGQRIDKHYNDWFRTYDALFRMNDDRYNYRRMTDWVNNELVGAQKRFYVPLIFFFNQTPGLALPLIALQYHEVKLYFTLASQVQGVNYNGSSAIAGAAQPTMSVWVDYIFLDTQERTRFAQLPHEYLIEQLQFTGSETATPSATTQASQNIRLNFNHPTKYLAWNFNNPTNYGQYTALANIPGACSGAGTAAATVTTPDYGNTGTYNEQLAVLDSAKIQLNGQDRFATRKGS...
5TIQ_2_k12
0
-2.4
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174
P08799
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7B1A_1_k12
0
-3.1
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447315
P60052
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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4R8Y_2_k12
0
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125132
Q21FJ0
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OCC(CO)(CO)NCCCNC(CO)(CO)CO
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6RYF_4_k12
2
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s345
Q40577
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COC1=C(N(CC2CC2)c2cccc3ccccc23)CNC(C(=O)[C@H]2C[C@@H]2C(=O)O)N1
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6R7D_2_k12
1
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439709
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8ILA_1_k12
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s76
P23930
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5LNX_1_k12
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8117
O60885
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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2RAF_2_k12
0
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s698
Q5BQN8
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NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC2CCCCCC2)cc1
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2ZFS_1_k12
1
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31275
Q9S1E5
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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1TGJ_1_k12
0
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444205
P71411
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7E70_2_k12
0
-2.9
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24139
612316
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CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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6GVR_5_k12
2
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1567
P0AFI8
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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GGLRRRDLPADPLTLFERWLSQACEAKLADPTAMVVATVDEHGQPYQRIVLLKHYDEKGMVFYTNLGSRKAHQIENNPRVSLLFPWHTLERQVMVIGKAERLSTLEVMKYFHSRPRDSQIGAWVSKQSSRISARGILESKFLELKQKFQQGEVPLPSFWGGFRVSLEQIEFWQGGEHRLHDRFLYQRENDAWKIDRLAP
1G79_1_k12
0
-1.7
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8200
687713
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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SEINTDTLERVTEIFKALGDYNRIRIMELLSVSEASVGHISHQLNLSQSNVSHQLKLLKSLHLVKAKRQGQSMIYSLDDIHVATMLKQAIHHANHPKINTDTLERVTEIFKALGDYNRIRIMELLSVSEASVGHISHQLNLSQSNVSHQLKLLKSLHLVKAKRQGQSMIYSLDDIHVATMLKQAIHHANHPK
6CDB_1_k12
0
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5288041
P0DTD1
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1DJP_1_k12
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s98
O29329
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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8ONJ_1_k12
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s604
P51449
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COC1C=CC2=C(CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Nc2cc(F)c3c(c2)CCC3(C)C)N1
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ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVE
6E3E_2_k12
1
-11.9
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753
P01008
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VYVFTTHLANTAAEAVLQGRADSILAYHQQNVLVYPCGACRSEVNDDQDAILCEASCQKWFHRECTGMTESAYGLLTTEASAVWACDLCLKTKEGS
2XB1_1_k12
0
-3.1
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439352
Q99LT0
[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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3G36_2_k12
0
-2.4
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126
P00742
[CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2]
O=Cc1ccc(O)cc1
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4LKD_1_k12
0
-3.9
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8172
Q8DEM0
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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HYPTDDIKIKEVKELLPPIAHLYELPISKEASGLVHRTRQEISDLVHGRDKRLLVIIGPCSIHDPKAALEYAERLLKLRKQYENELLIVMRVYFEKPRTTVGWKGLINDPHLDGTFDINFGLRQARSLLLSLNNMGMPASTEFLDMITPQYYADLISWGAIGARTTESQVHRELASGLSCPVGFKNGTDGNLKIAIDAIGAASHSHHFLSVTKAGHSAIVHTGGNPDCHVILRGGKEPNYDAEHVSEAAEQLRAAGVTDKLMIDCSHANSRKDYTRQMEVAQDIAAQLEQDGGNIMGVMVESHLVEGRQDKPEVYGKSIT...
5DCB_5_k12
0
-3.4
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11483970
I6X235
[OH0][Branch2][Ring1][Ring1][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][Ring1][N][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1
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4L98_1_k12
1
-11
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s901
Q8CDM1
[NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring1][S][NH0][Branch1][C][H][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH2][C@H1][Ring1][#Branch1][OH0][CH2][C@H1][CH2][CH2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][CH2][Ring1][Branch2][CH1][=CH1][CH0][Branch1][#C][CH0][=CH1][CH0][Branch1][C][CH3][=CH1][NH0][Branch1][C][H][C...
CC1=CNCC(c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)=C1
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SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR
5A83_1_k12
1
-9.2
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49852661
Q007T0
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O=C(Nc1cccc(-c2ccccc2)c1)c1ccccc1C(F)(F)F
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3ABV_1_k12
1
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967
Q02127
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3F1Q_2_k12
1
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174
Q9H930
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PZ0_2_k12
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753
Q0T1H4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7RJP_2_k12
0
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753
Q38PU7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITYVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGSG
6HC9_3_k12
0
-3.6
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135
Q8YC99
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O=C(O)c1ccc(O)cc1
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4F06_2_k12
0
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4FDO_1_k12
1
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s213
P04191
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5XAA_3_k12
1
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222656
P9WFX5
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4X58_3_k12
0
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s717
Q5R4K9
[NH0][Branch2][Ring1][#C][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][C@@H1][SH0][CH2][C@@H1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Ring1][O][Ring1][Branch2][Branch1][C][H][C@@H1][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][N@+1][Branch1][C][OH1][Branch1][C][H][C@][Branch1][C][CH3][B...
CC1(C)C[C@H](NC(=O)CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CC(C)(C)[N@H+]1O
CdSdLpTaGaKwWkTaNkDpLqGgSkNiMkThIwGhAdVqNdSpRqGqEwFiTkGtTwYiIgTdApVpTpKdEiSfPiLkHtGwTgQwNdTdIvTqQwPtTkFiGkFiTkVtNdWdKdFpSaEpSkTiTkViFkTiGfQiCwFdIqDdRpNvGgKfEtVkLtKkTiMkWmLkLiRfShSdVdNdDdIvGvDpDrWvKpAgTiRdViGdIiNiImFmTgRhLdKdCqSdLpTaGaKwWkTaNkDpLqGgSkNiMkThIwGhAdVqNdSpRqGqEkFtTkGtTkYiIfTdApVdTdAdTdSpNfEpIgKdEiSwPiLkHiGk...
CSLTGKWTNDLGSNMTIGAVNSRGEFTGTYITAVTKESPLHGTQNTITQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRLKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYITAVTATSNEIKESPLHGTQNTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRL
7ZN1_1_k12
1
-10.6
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5288834
P25321
[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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SEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDD...
6ESA_1_k12
0
-4.6
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72404
P03367
[CH0][=Branch1][C][=OH0][NH0][Branch1][#C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][CH1][=CH1][Ring1][=Branch2][C@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1]...
O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIARNLLTQIGATLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIARNLLTQIGATLNF
3JVW_1_k12
1
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NC1NNC2C=CC=CN12
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SGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDEESGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDEE
7H55_1_k12
0
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s232
P0C0Y9
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CC1=CNC(CSC2Nc3ccc4c(c3N2)SCN4)C=C1OC(C)C
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
5SJ7_1_k12
1
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14359580
Q9Y3B8
[CH1][=CH1][NH0][Branch1][Ring1][CH1][=OH0][CH1][=CH1][Ring1][#Branch1]
O=Cn1cccc1
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SIGLAHNVTILGSGETTVVLGHGYGTDQSVWKLLVPYLVDDYKVLLYDHMGAGTTNPDYFDFDRYSSLEGYSYDLIAILEEFQVSKCIYVGHSMSSMAAAVASIFRPDLFHKLVMISPTPRLINTEEYYGGFEQKVMDETLRSLDENFKSLSLGTAPLLLACDLESAAMQEYCRTLFNMRPDIACCITRMICGLDLRPYLGHVTVPCHIIQSSNDIMVPVAVGEYLRKNLGGPSVVEVMPTEGHLPHLSMPEVTIPVVLRHIRQDITD
7C8L_1_k12
0
-4
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s436
B9L1A9
[C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][Ring1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH2][NH0][Ring1][=Branch2][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][Branch2][OH0][H]
O=C1CNN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
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LKIKLQKRRDEVNTCLCIGLDPDEADIKSFMQSEKQNGYQSVKKNLSNSGELFAPQMGGQMLLAETPPKEAQEKDEFFYFFNHFCFYIINETKEYALAYKMNFAFYLPYGSLGVDVLKNVFDYLHHLNVPTILDIKMNDIGNTVKHYRKFIFDYLRSDSCTANIYMGTQMLRDICLDCKRYYSTFVLVKTTNADSHIFQNRLSLDGKEAYVVIAEEAQKMAKQLHLEENGEFVGFVVGANCYDEIKKIRELFPDCYILAPGVGAQKGDLRKMLCNGYSKNYEKVLINVGRAITKSGSPQQAAREYHQQIKEVLAELQ
2GUU_1_k12
1
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174
516761
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GRYRVIHTTDMGADPDDEQSLVRQLVMANEYDLEGIITTTGCWKKSTSNTAYVDRILNAYSQAYPNLSKHAEGFPTPAYLDSINVMGQRGYGMGDVGSGKDSAGSNLIIAAVDKDDPRPVWATCWGGCNTIAQAVWKVQNTRSQAQLDAFISKLRVYDILGQDNAGTWLAKNFPNLIYIRARSVYSWQPSDSYLDNHIQSHGALGAVYPNRRYATEGDTPAFLHMANPGLNDPSVVSMGGWGGRFPSKQAGVRGMSCMSGEDAVYDTYYMYTENGESIKRWSTAIHNDFQARMDWAIESNYSAANHHPVPVVNNDANEAV...
2YHG_1_k12
0
-2.8
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s687
P71016
[C@H1][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH1][NH0][Branch1][=C][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][=Branch1][H][NH0][Branch1][C][H][CH1][Branch1][Branch2][CH0][=CH1][CH1][=CH1][...
NC1N[C@@H](NCCc2ccc(O)cc2)NC2NC(c3ccco3)NN12
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DGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLADLEDNWETLNDNLKVIEK...
6MH8_1_k12
1
-9.3
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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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8PN5_1_k12
0
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174
Q45595
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8AI1_1_k12
0
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174
P41365
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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O60885
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5YOB_1_k12
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89340
Q96RI1
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5EZP_2_k12
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Q47PU3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
KdLaRaSaVpKvEsVdPdQpDvLlTlNvTlLlVlNvIvIlElLlRlAlDlFlElLqAlMlVlEvQqYlSvPvWlLcVpNvApPpTdVpDvSsRnLvFlVsAvKlLsVsSvDlEsLvNvHlGsWvQlLsVlRvLrLcEvErFvKpVcKvDvVsIsEvRlIsSvNpAdRyLqGpIpHgKpLaEpVlSsNnLdPhLqFpNdWvElDlVlIlAlFcTlFqLqVqDlGvAlGvLlYlQlLlKvIlLqKlDqCfSpFhEvPsLrSvTvLsAsSvSvMcInKvEvEsEvSvHsInFvFvSsQlNvEcLlRlNpYdQdNpKqNvRvMs...
KLRSVKEVPQDLTNTLVNIIELRADFELAMVEQYSPWLVNAPTVDSRLFVAKLVSDELNHGWQLVRLLEEFKVKDVIERISNARLGIHKLEVSNLPLFNWEDVIAFTFLVDGAGLYQLKILKDCSFEPLSTLASSMIKEEESHIFFSQNELRNYQNKNRMQGAINFWFPRAVEMLHMTWSLNETHLRDLNISDLTKNDLINGYIKTTNEELKKCGYNEVN
4MUD_1_k12
0
-2.6
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222656
K7WDL7
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)C[C@H](O)C(=O)O
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GSMMQEKILSELAYLRQSIDNFDITLIHILAERFRCTQAIGRLKARYNLPAVDPLREQYQIKRLRKLAIDTHFDPDFAEKFLKFIIKEVVHQHEVIAEKQKIKKE
3RMI_2_k12
0
-2.7
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174
O43854
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
4QY9_1_k12
0
-2
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444205
P60016
[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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LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFY...
3G70_2_k12
0
-3.6
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445395
Q9AGA6
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5SVU_1_k12
1
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s595
P28482
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COCCN1Cc2ccc(C3NC(NC4CCOCC4)NC=C3Cl)cc2C1=O
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6G97_1_k12
1
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