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
3777159
P9WP23
[C@@][Branch1][=Branch2][N@+1][Branch1][C][H][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
[NH3+]C(CO)(CO)CO
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EMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
7FRR_2_k12
0
-2.9
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s431
Q9H7Z6
[CH0][=Branch1][C][=OH0][Branch2][Ring1][Branch2][NH0][Branch1][C][H][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH0][Branch1][C][FH0][CH0][Branch1][C][CH3][=CH1][CH0][Branch1][O][NH0][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][=Branch1][=CH1][R...
Cc1cc(N2C=CCN2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
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KYVDKIHIGNYEIDAWYFSPFPEDYGKQPKLWLCEYCLKYMKYEKSYRFHLGQCQWRQPPGKEIYRKSNISVHEVDGKDHKIYCQNLCLLAKLFLDHKTLYFDVEPFVFYILTEVDRQGAHIVGYFSKEKESPDGNNVSCIMILPPYQRRGYGRFLIAFSYELSKLESTVGSPEKPLSDLGKLSYRSYWSSVLLENLRDLSIKDLSQMTSITQNDIISTLQSLNMVKYWKGQHVICVTPKLVEEHLKSAQYKKPPITVDSVCLKWAPP
6PD9_2_k12
1
-10.6
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s194
P50172
[C@H1][Branch2][Ring1][N][CH2][OH0][C@@H1][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][Branch2][Ring1][Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2]...
CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
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KNYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMYPGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPSSAHGHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYWTQVEQSPQSLVVRQGENCVLQCNYSVTPDNHLRWFKQDTGKGLVSL...
3O9W_3_k12
1
-8.7
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679
P29473
[OH0][=S@][Branch1][C][CH3][CH3]
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5RY6_1_k12
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753
B2UTR8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4IGF_2_k12
0
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445616
P09210
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N[C@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
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4ACS_1_k12
2
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s266
O28025
[NH0][Branch1][C][H][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][CH1][=CH1][CH2][CH2][NH0][Branch1][C][H][H]
NCCC=CNC(N)=[NH2+]
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MRVWVGIDDTDSSRGMCTTYLAVLAMERVERELGKVIGFPRLIRLNPTIPYKTRGNGAVSFLVEVDDVGELVDVVNEVIIEHAMLDDEKTNPGAVFVDEELAVKLKPFADKAIKDVLQIDEALFVIGKYFIPHLRHKKGRGLIGALAAVGAELEDFTLELIAYRYPERFGTEREYDEESFFDMDYELYPQTFDNVDWCNDVVVCIPNTPCPVLYGIRGESVEALYKAMESVKTEPVDRRMIFVTNHATDMHLIGEEEVHRLENYRSYRLRGRVTLEPYDIEGGHVFFEIDTKFGSVKCAAFEPTKQFRNVIRLLRKGDVV...
6AGG_2_k12
0
-4.6
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8200
Q8IVF2
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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EATEVTLKTEVEAGASGYSVTGGGDQGIFVKQVLKDSSAAKLFNLREGDQLLSTTVFFENIKYEDALKILQYSEPYKVQFKIRRQLPTEVTLKTEVEAGASGYSVTGGGDQGIFVKQVLKDSSAAKLFNLREGDQLLSTTVFFENIKYEDALKILQYSEPYKVQFKIRRQLPAPQDEEWA
4CN0_1_k12
0
-3.2
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8117
Q96DC9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5QIT_2_k12
0
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444205
P22557
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3T6V_1_k12
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176
P33558
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6BZ2_1_k12
0
-2.6
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174
Q4U3Q4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6MY5_1_k12
0
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[OH0][=S@][Branch1][C][CH3][CH3]
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MKGFAMLSIGKVGWIEKEKPAPGPFDAIVRPLAVAPCTSDIHTVFEGAIGERHNMILGHEAVGEVVEVGSEVKDFKPGDRVVVPAITPDWRTSEVQRGYHQHSGGMLAGWKFSNVKDGVFGEFFHVNDADMNLAHLPKEIPLEAAVMIPDMMTTGFHGAELADIELGATVAVLGIGPVGLMAVAGAKLRGAGRIIAVGSRPVCVDAAKYYGATDIVNYKDGPIESQIMNLTEGKGVDAAIIAGGNADIMATAVKIVKPGGTIANVNYFGEGEVLPVPRLEWGCGMAHKTIKGGLAPGGRLRMERLIDLVFYKRVDPSKLV...
7UTC_1_k12
0
-1.6
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79025
P22629
[C@@H1][Branch1][Ring1][OH0][H][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][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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ACGLVASNLNAKPGECLKVRGELAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDDGTWGTEQRETAFPFQPGSITEVCITFDQADLTIKLPDGHEFKFPNRLNMEAINYMAADGDFKIKCVAFE
4NO4_1_k12
0
-4.6
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174
Q4WUR1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TLERVIKEVQAPALSTPTDEMFWSPEDPSKPNLQFLKQHFYREGRLTEEQALWIIHAGTQILRSEPNLLEMDAPITVCGDVHGQYYDLMKLFEVGGDPSETRYLFLGDYVDRGYFSIECVLYLWALKIWYPNSLWLLRGNHECRHLTDYFTFKLECKHKYSERIYEACIESFCALPLAAVMNKQFLCIHGGLSPELHTLEDIKSIDRFREPPTHGLMCDILWADPLEEFGQEKTGDYFVHNSVRGCSYFFSYPAACAFLEKNNLLSIIRAHEAQDAGYRMYRKTRTTGFPSVMTIFSAPNYLDVYNNKAAVLKYENNVMN...
6TZ7_2_k12
0
-2.9
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s934
P00517
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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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1IOZ_1_k12
1
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444205
P05450
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8OK6_1_k12
0
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s275
P0A6L3
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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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1R0Y_1_k12
1
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439533
P05889
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8B7U_1_k12
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62551
P30376
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90255
Q07817
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5WY9_2_k12
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[CH1][=Branch1][C][=OH0][OH0][H]
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5288834
O14965
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8ACI_1_k12
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679
P00734
[OH0][=S@@][Branch1][C][CH3][CH3]
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5MLS_3_k12
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176
B0BAN6
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6F2I_1_k12
0
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753
Q0PA35
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MVLYFIGLGLYDERDITVKGLEIAKRCDYVFAEFYTSLMAGTTLGRIQKLIGKEIRVLSREDVELNFENIVLPLAKENDVAFLTPGDPLVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPEGNWFPTSYYDVIKENAERGLHTLLFLDIKAEKRMYMTANEAMELLLKVEDMKKGGVFTDDTLVVVLARAGSLNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2DSG_3_k12
0
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8172
P04397
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4UXD_5_k12
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s657
Q84HC8
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4UQ3_2_k12
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259994
Q03181
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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5U3X_1_k12
0
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753
Q44467
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OCC(O)CO
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2WAA_1_k12
0
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s931
A0Q060
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5JNQ_3_k12
1
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444205
P08473
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6XVP_1_k12
0
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176
P15813
[CH0][Branch1][C][OH1][Branch1][C][CH3][=OH0]
CC(=O)O
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3PE7_1_k12
0
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174
P54635
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5LKK_2_k12
0
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447053
C6CBG9
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6VSL_3_k12
0
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753
P50053
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EAAIDVCSGDDVQLANIDADSKVINVYVNKGADLSKQKLEFTLPQGATIKVNTPITGDTESTYDFSEEPHSRKFTVTSEDGQWQPVYTVNVILAELPTLFKFEELLTTSSEYDTFYEFTPATSQEISKVLQWSSGNPGFKLTGMANSRIDYPTVQVANGFKGKAVKLETRNTGDFGAMVKMYIAAGNLFIGTFEVENALTNPRKATNFGFQFYKHPIALKGYYKFKAGEVYSVEGQPQTGKRDKCDIYAVMYEAENNSIMLNGDNVFNSDKLVLLARIEPEDIVESDEWNEFTIHFESVKGREIDDTKLQNGKYKLGIVL...
4JRL_1_k12
0
-2.7
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171548
Q06187
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][C@H1][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][SH0][CH2][C@H1][Ring2][Ring1][Ring1][Ring1][=N]
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
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GITGTWYAQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVGITGTWYAQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKV
1N43_1_k12
1
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s1075
925861
[CH0][Branch2][Ring2][=N][CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][O][OH0][CH2][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring2][Ring1][Ring1][NH0][Ring2][Ring1][#Branch1][H][=CH0][Branch1][C][CH3][CH0][Branch1][=N][S@...
Cc1c(C2NC3=C(OCC4CCCCC4)NC(N)NC3N2)cccc1S(N)(O)O
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GSMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
4CFW_1_k12
1
-9.8
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s94
P9WFU1
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=C...
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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IKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKK...
1EFL_1_k12
1
-8.5
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6346752
P42971
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring1][CH2][CH3][=N+1][Branch1][C][H][H]
CCC(N)=[NH2+]
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PEMVRGQVFDVGPRYTNLSYIGEGAGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKF...
6QAH_1_k12
0
-2.8
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s90
P00362
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1NQA_1_k12
1
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64960
P43379
[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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1OT2_2_k12
0
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753
P0AEX9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3Q29_1_k12
0
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174
154014
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7L9M_1_k12
0
-2.6
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s413
P29473
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MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
4QR6_2_k12
1
-11.8
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702
Q9Y663
[CH2][Branch1][C][CH3][OH0][H]
CCO
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LALLLDEGSKQLPQAIIIGVKKGGTRALLEFLRVHPDVRAVGAEPHFFDRSYDKGLAWYRDLMPRTLDGQITMEKTPSYFVTREAPARISAMSKDTKLIVVVRDPVTRAISDYTQTLSKRPDIPTFESLTFKNRTAGLIDTSWSAIQIGIYAKHLEHWLRHFPIRQMLFVSGERLISDPAGELGRVQDFLGLKRIITDKHFYFNKTKGFPCLKKAEGSSRPHCLGKTKGRTHPEIDREVVRRLREFYRPFNLKFYQMTGHDFGWDG
6XKG_2_k12
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174
P9WPA7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2ZSE_4_k12
0
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101600275
P06276
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CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
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8IRF_7_k12
1
-7.1
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s229
Q9KEI9
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6LTK_1_k12
1
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174
P24941
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3QWK_1_k12
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439709
T2KM18
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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6ZAZ_1_k12
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s407
P9WIL5
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2A7X_2_k12
1
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s291
A0A0I9QGZ2
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2NV6_1_k12
1
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90255
Q86W56
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCOCCO
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2ECU_2_k12
0
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1PJ9_2_k12
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445395
P31947
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8QFF_1_k12
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573
P02766
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8IRD_4_k12
1
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8117
Q57160
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6QYH_1_k12
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s681
P52041
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9JHZ_2_k12
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s428
Q9Y251
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3IS2_1_k12
1
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s844
Q700S9
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5ZXI_1_k12
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99290
P11838
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5M47_1_k12
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155076
Q6TU48
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NC=Cc1ccccc1
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5GI6_1_k12
2
-5.5
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79015
P42212
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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7FVW_1_k12
0
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8117
P07711
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8A4X_3_k12
0
-2.9
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s632
Q3YA36
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4KLA_2_k12
1
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444279
P0C0Y9
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2J8D_3_k12
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168007514
Q96255
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8ADF_1_k12
1
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447685
Q8I6V3
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5YIA_3_k12
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753
P0AEK6
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OCC(O)CO
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3DON_1_k12
0
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3496
P26281
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O=C(O)CNCP(=O)(O)O
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2QFU_2_k12
2
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1102
Q8CDM1
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NCCCCNCCCN
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7PT0_1_k12
0
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s987
P60052
[CH1][=CH0][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][CH1][=CH0][CH0][=Branch2][Ring1][C][=CH0][CH1][=CH1][CH1][=CH1][CH0][Ring1][=Branch1][=CH0][Branch1][Ring1][OH0][H][NH0][Ring1][N][H][CH2][Ring2][Ring1][O]
O=C(NC1=CCC2=c3ccccc3=C(O)NC2=C1)c1ccccc1
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MATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQMATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
6A9O_2_k12
1
-8.8
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447053
P18031
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1U8E_5_k12
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753
O60885
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4BX2_1_k12
0
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174
P9WQ01
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7NLF_1_k12
0
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s704
Q06187
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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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1H2T_2_k12
1
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753
P11413
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1QKI_2_k12
0
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s582
Q9SRT9
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O=C(O)[C@H]1CS[C@H](C2=CC=C3CC=CC(O)=C3N2)N1
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4D1Z_1_k12
2
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174
Q9UJM8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7R4N_1_k12
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s602
P42556
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C1=CN(Cc2c[nH]c3ccccc23)CN1
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7A1X_1_k12
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176
P33590
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5ON9_3_k12
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176
P96711
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4EGY_1_k12
0
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8172
P10480
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8A25_3_k12
0
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174
P09889
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7OV8_4_k12
0
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753
P24941
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdDdLqDpAlVaPfGdVdPpGpVfLgThPsEvQlClRlQlTlAlQvAqIqAlDvAqQqEdPpSqGlAfLrPaWqFgEnGqGhHkTgDaPqWqDlHlVlElNsAlMlAsLcTlVrAnGpLvLpEvPsAsRvAsAsFlDvWsClRvTvTqQqRdPpDqGlSfWhPfIgQiIdRgNsGnVrVgEdDgArNkSgDfSlNlFsClAlYcVvAlTvGsVqWlHlHnVcLlIfTpGvDdRvRvFsAlEvTsMcWlPvVsVnAvKsAsIlDvFsVqIlDvMqQaLdPpGqGlEaIgAqWgAiRaSdPpSvGgLtYpEqEaAhLaLlTl...
DDLDAVPGVPGVLTPEQCRQTAQAIADAQEPSGALPWFEGGHTDPWDHVENAMALTVAGLLEPARAAFDWCRTTQRPDGSWPIQIRNGVVEDANSDSNFCAYVATGVWHHVLITGDRRFAETMWPVVAKAIDFVIDMQLPGGEIAWARSPSGLYEEALLTGCASIYHSIRCALALADYMGEPQPEWEVAVGRLGHAIAEHPEAFVTKDRWSMEWYYPVLGGALRGEAARARINRRWNDFVVPGLGIRCVDDRPWVTGAETCELVLALDAIGDLTRAHEQFAAMHHLREEDGSYWTGLVYDDGKRWPIERTTWTGAAMILA...
7QSJ_1_k12
0
-2.8
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174
P06276
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMvTdSqHwSdWaLfCpDvGrRqLeLiCeLgHeDdPqSpNdKpNpNpWvKvIvFvRvEvCnWvKlQvGqQhPkVyLkVySfGdVlHlKvKqLfKdSlEvLvWpKaPlEvAvFcScQvElFqGqDaQdDwVfDwLkVaNqCqRvNpCrAdIiIdShDtVdKgVcRnDqFvWsDvGcFqEqIpIqCvKsRaLdRaSdEpDvGgQhPhMtVwLiKkLtKpDaWpPvPhGfEaDcFcRcDvMsMpPvTpRvFqEvDrLpMlEvNrLgPgLpPnElYfTfKhRpDpGrRvLqNfLcAlSvRpLdPdSpYlFfVdRhPdDgLdGd...
SMTSHSWLCDGRLLCLHDPSNKNNWKIFRECWKQGQPVLVSGVHKKLKSELWKPEAFSQEFGDQDVDLVNCRNCAIISDVKVRDFWDGFEIICKRLRSEDGQPMVLKLKDWPPGEDFRDMMPTRFEDLMENLPLPEYTKRDGRLNLASRLPSYFVRPDLGPKMYNAYGLITAEDRRVGTTNLHLDVSDAVNVMVYVGIPHDEEVLKTIDEGDADEVTKQRIHDGKEKPGALWHIYAAKDAEKIRELLRKVGEEQGQENPPDHDPIHDQSWYLDQTLRKRLYEEYGVQGWAIVQFLGDAVFIPAGAPHQVHNLYSCIKVAE...
6RBJ_1_k12
0
-2.6
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174
P15569
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
QdQlLvHvAlAlMpAdDpTdFpLvEsHsMvCvRsLqDdIpDpSdPdPfIfTlAdRfNfTfGaIeIeCeTeIaGaPpAqSqRqSaVlEvTsLlKlElMlIvKvSlGhMhNqVeAyReLyNeFpSlHdGdTdHlEvYvHvAlEsTsIlKvNsVnRvTvAsTqEcSvFpAvSvDdPlIlLpYhRaPfVhAaVyAeLyDeTfKsGfPpEwIkRwTkGaLaIcTcAdEwVeEwLaKdKaGfAdTkLeKkIeTfPqDpNcAvYcMrErKnCdDyEnNhIyLiWyLmDpYqKqNcIvClKvVfVdEdVqGqSwKwIkYaVwDaDlGr...
QQLHAAMADTFLEHMCRLDIDSPPITARNTGIICTIGPASRSVETLKEMIKSGMNVARLNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLITAEVELKKGATLKITPDNAYMEKCDENILWLDYKNICKVVEVGSKIYVDDGLISLQVKQKGADFLVTEVENGGSLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKASDVHEVRKVLGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNRAGKPVICATQMLESMIKKPR...
8HMR_1_k12
0
-2.2
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174
Q93T12
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3IV7_1_k12
0
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6503
385508
[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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6VIB_1_k12
0
-3.8
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s17
O05394
[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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SNKKTKLIHGGHTTDDYTGAVTTPIYQTSTYLQDDIGDLRQGYEYSRTANPTRSSVESVIATLENGKHGFAFSSGVAAISAVVMLLDKGDHIILNSDVYGGTYRALTKVFTRFGIEVDFVDTTHTDSIVQAIRPTTKMLFIETPSNPLLRVTDIKKSAEIAKEHGLISVVDNTFMTPYYQNPLDLGIDIVLHSATKYLGGHSDVVAGLVATSDDKLAERLAFISNSTGGILGPQDSYLLVRGIKTLGLRMEQINRSVIEIIKMLQAHPAVQQVFHPSIESHLNHDVHMAQADGHTGVIAFEVKNTESAKQLIKATSYYTL...
7MCY_4_k12
0
-4.6
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s614
P18946
[CH0][Branch2][Ring1][Branch2][NH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][C@@H1][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][NH0][Branch1][C][H][H][H][=CH1][CH1][=CH0][Branch2][Ring1][C][CH0][=CH1][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch1][CH1][=CH1][NH0][Ring1][Branch1][H][CH1][=CH1][Ring2]...
CC(C)C[C@@H](N)C(=O)Nc1ccc(C2=CCNc3[nH]ccc32)cc1
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QESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYE...
8SF8_1_k12
1
-8.9
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s139
A5KE01
[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]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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GFDYEGLIDSELQKKRLDKSYRYFNNINRLAKEFPLAHRQREADKVTVWCSNDYLALSKHPEVLDAMHKTIDKYGCGAGGTRNIAGHNIPTLNLEAELATLHKKEGALVFSSCYVANDAVLSLLGQKMKDLVIFSDELNHASMIVGIKHANVKKHIFKHNDLNELEQLLQSYPKSVPKLIAFESVYSMAGSVADIEKICDLADKYGALTFLDEVHAVGLYGPHGAGVAEHCDFESHRASGIATPKTNDKGGAKTVMDRVDMITGTLGKSFGSVGGYVAASRKLIDWFRSFAPGFIFTTTLPPSVMAGATAAIRYQRCHID...
5TXR_2_k12
1
-7.9
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79015
273718
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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NKLLRMDNVSIVVESLDNAISFFEEIGLNLEGRANVEGEWAGRVTGLGSQCVEIAMMVTPDGHSRIELSRFLTPPTIADHRTAPVNALGYLRVMFTVEDIDEMVSRLTKHGAELVGEVVQYENSYRLCYIRGVEGILIGLAEELG
1SS4_4_k12
0
-2.5
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s713
Q9HD34
[NH0][Branch1][C][H][CH1][Branch1][=C][NH0][Branch1][C][H][CH2][CH1][=CH0][Branch1][C][CH3][CH2][OH0][H][CH0][=CH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][Ring1][P][NH0][Branch2][Ring1][Ring1][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H][CH2][NH0][Ring...
CC(=CCNC1NCNC2=C1NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO
SdMaGfVkFdTkCdTwLlAdDkIdTdSaPlVaAaPlAlRlLvFlQcAcFpTqIwDvNvHqNpLnMcPcKvVqVpPvQqFfVfKvSgIkDdFwVpQaGdDdSgTdAdVqGqCtVkKiQwItNaFgPdApDpAdPpFwTgYiVwKiNwRhVwDhEdIdDdAsSvKqYsYkLtKkYiTwCtIpEdGtDdAlFdPdDpTfVfEdYtAkViYkEmDwTgFwEaQqTdEpTsGhSiRiCiKiMiVmAmHmYgHdLtKpGdDpSrVdMdKdEpEvDsVsApPvAsKsEvGvIvQvKvMsFvKvArVvEsEvHvLcIvAvNvPvQpLr...
SMGVFTCTLADITSPVAPARLFQAFTIDNHNLMPKVVPQFVKSIDFVQGDSTAVGCVKQINFPADAPFTYVKNRVDEIDASKYYLKYTCIEGDAFPDTVEYAVYEDTFEQTETGSRCKMVAHYHLKGDSVMKEEDVAPAKEGIQKMFKAVEEHLIANPQLYA
8H3J_1_k12
2
-7
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16940
O60547
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH3]
CCC=CCCCCCCCC(=O)O
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RDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIWTLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPS...
6PS2_3_k12
0
-4.2
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