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
176
P0C024
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6HMG_2_k12
0
-2.2
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s527
P00587
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1F0L_1_k12
1
-10.6
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s614
P10041
[CH0][Branch1][N][CH0][=CH1][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch1][CH3][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=N][NH0][Branch1][C][H][CH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][=CH1][Ring1][=N]
CCOC(=O)c1cc2cc(C3=CNCN3C)ccc2[nH]1
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5BOY_1_k12
1
-8.5
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174
Q58122
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
IdIfVfTfPaRqYaTeIdIaEeDaGpAlIvNvKcIvEvEvIvLcKvKvLvNvLfKdNaPeLeVeIeTeGdKpNvTfKcKvYvCdRdFdFdYhDhIyVdYyYlDvEvIpLvNdNdLdKpKpYcTlApYgDqCaVyIeGqIeGeGdGpRsSsIlDlTsGrKlYvLvAcYqKvLvGvIhPaFyIeSaVePyTlTeAqSqNaDlGsIrAfSaPqIwVrSpIpRdQpPpSiFdMgVhDhAgPhInAyIhIrAyDnTlEvIsIhKvKpSdPdRlRqLsLlSlAlGlMlGlDqIlVlSqNlIqTqAlVlLvDfWqKvLvAcYcKvEp...
IIVTPRYTIIEDGAINKIEEILKKLNLKNPLVITGKNTKKYCRFFYDIVYYDEILNNLKKYTAYDCVIGIGGGRSIDTGKYLAYKLGIPFISVPTTASNDGIASPIVSIRQPSFMVDAPIAIIADTEIIKKSPRRLLSAGMGDIVSNITAVLDWKLAYKEKGEKYSESSAIFSKTIAKELISYVLNSDLSEYHNKLVKALVGSGIAIAIANSSRPASGSEHLFSHALDKLKEEYNLNINSLHGEQCGIGTIMMSYLHEKENKKLSGLHEKIKMSLKKVDAPTTAKELGFDEDIIIEALTMAHKIRNRWTILRDGLSREEA...
4RGQ_1_k12
0
-2.7
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s598
Q9UNN8
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][NH0][Branch1][N][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH0][=CH0][Ring1][=C][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CC1Nc2ccccc2N1CCC(N)=O
VdGaAaCaVlLpCfNrSqQgTwSqLkRfCfGpAlCqIpRvRgPgFrLhCfCfKqCrCvYlDvHqVlIvSpTdSvHgKaLwViLdSgVpNhPtYqVaCaNpAdPpGpCdDgVdTrDgVlTqQqLwYwLdGaGpMnSgYiYhCgKpSvHdKhPdPpIdSiFdPrLqChAdNpGnQgVgFdGtLpYsKnNvTrCdVdGhSdDpNpVcTpDlFvNnAlIlArTpCdDlWlTqNaAqGvDnYlIvLsAcNaTpCdTdEqRsLsKvLqFsAsAvElTsLlKlAvTsEvElTvFvKlLvSqYaGwIkAwTfVfRpEfVcLpSdDvRq...
VGACVLCNSQTSLRCGACIRRPFLCCKCCYDHVISTSHKLVLSVNPYVCNAPGCDVTDVTQLYLGGMSYYCKSHKPPISFPLCANGQVFGLYKNTCVGSDNVTDFNAIATCDWTNAGDYILANTCTERLKLFAAETLKATEETFKLSYGIATVREVLSDRELHLSWEVGKPRPPLNRNYVFTGYRVTKNSKVQIGEYTFEKGAVVYRGTTTYKLNVGDYFVLTSHTVMPLSAPTLVPQEHYVRITGLYPTLNISDEFSSNVANYQKVGMQKYSTLQGPPGTGKSHFAIGLALYYPSARIVYTACSHAAVDALCEKALKYL...
5RLT_1_k12
0
-4.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
174
Q8N6T7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdFvTpAdDdKlGdKaCaGaLfPaEfIdFaDdPdPdEvEvLlEvRvKqVlWvEvLvAlRvLvVlWlQpSwSdSaVeVeFeHeTeGeAdGqIqScTvAvSqGfIgPaDaFdRrGhPnHqGhVqWvTnMqEvEvRvGvLhAhPhKgFgDpTdTdFlElSvAtRaPgTdQlTvHlMlAlLvVqQqLcEvRqVqGpLsLhRqFaLyVeSyQqNdVqDsGcLhHnVqRqSqGaFrPaRvDvKrLyAqEhLfHqGfNhMqFqVwEkEaCfApKpCpKrTdQiYdVrRdDsTdVgVqGpTdMaGqLfKdAfTsGpRdLaCdTdVpAc...
PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTG...
5MF6_1_k12
0
-2.8
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Q8IYT8
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5RVR_1_k12
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s649
Q8N423
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753
P00338
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECG
1MQG_2_k12
0
-3
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s700
O96013
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@@H1][Branch1][Ring2][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring1][#Branch2][OH0][H]
NC1=C2NCN([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)C2NCN1
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1RMT_1_k12
2
-7
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753
P00763
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVQLVESGGGLVQPGGSLKLSCATSGFPFSNVWMHWVRQASGKGLEWIAHIKAKSDNYATYYAESVKGRFTISRDDSKTTIYLQMNSLKTEDTAVYYCTGLDYWGQGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK
8T51_2_k12
0
-2.8
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91474
237776
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH0][=Branch1][C][=OH0][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][=N][Ring1][#Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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GLLPRVNGTPPPEVPLADIELGSLEFWGRDDDFRDGAFATLRREAPISFWPPIELAGLTAGKGHWALTKHDDIHFASRHPEIFHSSPNIVIHDQTPELAEYFGSMIVLDDPRHQRLRSIVSRAFTPKVVARIEASVRERAHRLVAAMIENHPDGQADLVSELAGPLPLQIICDMMGIPEEDHEQIFHWTNVILGFGDPDLTTDFDEFLQVSMAIGGYATALADDRRVNHHGDLTTSLVEAEVDGERLSSSEIAMFFILLVVAGNETTRNAISHGMLALSRYPDERAKWWSDFDGLAATAVEEIVRWASPVVYMRRTLSQD...
8GDI_1_k12
1
-12.1
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679
Q13614
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3TOG_1_k12
0
-2.2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
174
P07900
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6LJ8_1_k12
0
-2.1
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s17
Q79FW0
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OCCN1CCN(CCS(O)(O)O)CC1
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2HUB_4_k12
2
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90255
Q8ESX3
[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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7BYW_2_k12
0
-4.5
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15906
P00720
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPIYDSLDAVRRAALVNLVFQIGETGAAGFTNSLRYLQQKRWDEAAVNFAKSRWYNQTPNRAKRIITVFRTGTWDAYKNL
1P3N_1_k12
0
-2.4
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12391
P02945
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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5H2I_6_k12
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P02945
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4RMW_1_k12
0
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985
O11283
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CCCCCCCCCCCCCCCC(=O)O
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6KA3_1_k12
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753
Q9W0Y8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4B3J_1_k12
0
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s746
P00692
[CH0][Branch2][Ring1][Ring2][OH0][CH2][C@H1][Branch1][=N][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2][OH0][H][=CH1][CH1][=CH0][Branch2][Ring1][Ring2][CH2][C@H1][CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][SH0][Ring1][#Branch2][CH1][=CH1][Ring2][Ring1][=C]
COc1cccc([C@H](O)COc2ccc(C[C@@H]3SC(O)NC3O)cc2)c1
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6DH9_1_k12
1
-8.5
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444205
Q3UH53
[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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5K6W_1_k12
2
-5
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444655
O66841
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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1NSA_1_k12
0
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176
P9WPY9
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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ANRAGRQARIVAILSSAQVRSQNELAALLAAEGIEVTQATLSRDLEELGAVKLRGADGGTGIYVVPEDGSPVRGVSGGTDRMARLLGELLVSTDDSGNLAVLRTPPGAAHYLASAIDRAALPQVVGTIAGDDTILVVAREPTTGAQLAGMFENLRKAAPVAGPEVAANRAGRQARIVAILSSAQVRSQNELAALLAAEGIEVTQATLSRDLEELGAVKLRGADGGTGIYVVPEDGSPVRGVSGGTDRMARLLGELLVSTDDSGNLAVLRTPPGAAHYLASAIDRAALPQVVGTIAGDDTILVVAREPTTGAQLAGMFENL...
3FHZ_3_k12
0
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s670
Q8IU60
[OH0][=CH0][Branch1][P][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH1][NH0][Branch1][C][H][CH1][=CH0][Branch1][Ring1][CH2][CH3][SH0][Ring1][Branch2]
CCC1=CNC(C(=O)NCc2ccc(F)cc2)S1
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5QP6_3_k12
2
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s61
A0A0H2WWV6
[NH0][Branch2][Ring2][Branch2][C@H1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][=CH0][Ring1][#C][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0]...
Oc1ccc(CN[C@H]2NNC(c3ccc(O)cc3)=C2c2ccc(O)cc2)cc1
TdVdLfLaEeVpPdFpSdAlRdGfDqRdIdPdDpAvVlAvEvLcRcTvRpEpPqIwRdKwVhRaTaIpTlGrAfEiAaWiLeVhSqSaYqAvLlClTqQvVlLlEaDdRcRlFqSpMqKlEcTqAlAdApGpAfPgRhLnNfAdLdTlVdPdPsEvVcVsNcNlMvGvNlIcAvDvAlGvLnRnKvAvVqMlKvAlIqTfPcKpApPpGcLlElQvFvLlRlDvTvAlNlSvLlLlDvNvLdIvTvEvGaAfPwAdDwLcRqNpDsFhAlDlPlLsAlTqAqLsHlCcKvVqLaGqIhPdQsEvDvGrPpKvLlFqRvSl...
TVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPG...
5IBI_1_k12
1
-10.1
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448009
Q9X4Q8
[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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IPGISLNEDNSHYFYTRAGRRLSAEEVDSWVDQYAGTQVKELMLCPNCMRTSYASQVWDPIWRGYDPAGPDDQPLLASLPPEERVAARGWIHTAWQLHQDGIDIYARWIRRCRQRGISPWISMRMNDVHYVNDERCFLHSEFWRENPQLRRVPYRFAEWTDRAFDYGRAEVREHHLKLIRELAARYDFDGLELDWMRFGFHFRPGYEAEGAEILTAFTAEVRRLLDDWEKRRGHKIHLGARIPSRPATALGLGMDAVTWARRGLVDMLVITPFWASAETDMPVEIWRQLLEGTGVTLAAGLEVLLRPYPDSPLFQTNSLE...
6RZD_3_k12
0
-4.8
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4713218
Q8ZMF7
[NH0][Branch1][C][H][Branch1][C][H][CH2][SH0][H]
NCS
MdTdTkYfTkLeVkLeLaRaHfGfEaSfTpWcNvKvEpNqKaFaTaGfWqTnDqVtPaLrSdEpKvGrElEvElAlIlAvAqGlKvYlLcKlEvKvNpFdKdFfDqVeVeYeTeSeVlLrKrRrAlIvCsTsAvWvNsVsLcKvTnAnDvLnLnHvVrPyVyVhKyThWnRlLqNtEgRfHfYqGaSpLrQhGrLpNhKpSvEvTvAcKvKvYdGpEvEvQvVvKcIcWcRpRqSaYaDpIdPkPhPyKfLaDdKpEpDdNpRpWqPpGvHvNpVcVsYcKvNpVpPdKsDvAvLgPgFsTiEdCgLlKvDvTsVlEvRs...
MTTYTLVLLRHGESTWNKENKFTGWTDVPLSEKGEEEAIAAGKYLKEKNFKFDVVYTSVLKRAICTAWNVLKTADLLHVPVVKTWRLNERHYGSLQGLNKSETAKKYGEEQVKIWRRSYDIPPPKLDKEDNRWPGHNVVYKNVPKDALPFTECLKDTVERVLPFWFDHIAPDILANKKVMVAAHGNSLRGLVKHLDNLSEADVLELNIPTGVPLVYELDENLKPIKHYYLLDSEELKKKMD
1XQ9_1_k12
0
-2
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s583
B7LVH8
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2X6T_1_k12
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s130
O58456
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8CAW_3_k12
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s229
P55245
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O=C(NCCO)C1=CC2=C(Nc3ccc(Oc4cccc5sccc45)c(Cl)c3)NCNC2NCC1
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3W33_1_k12
1
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174
P35817
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7LW8_1_k12
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77879
P06276
[PH0][Branch1][C][CH3][Branch1][Ring1][OH0][H][OH0][H]
CP(O)O
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1P0Q_4_k12
0
-2.8
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753
P08709
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
LdIaCcVvNpEpNnGlGlCaEpQdYhCwSdDdHdTpGdTnKdRiSaChRaCdHdEpGqYwSgLdLdApDvGrVhSdCtThPgTpVdEdYqPdCpGpKdIdPvIvLvEvKvRvNvAd
LICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILEKRNA
5PAM_2_k12
0
-2.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s660
P22906
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@@H1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][C@H1][Ring1][=Branch2][C@H1][Ring1][N][OH0][H]
NC1=C2NCN([C@@H]3O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@H]3O)C2NCN1
TdDdPpTvLvEvWvFvLlSvHqCwHdIkHdKkYdPaSaKfSaTwLpIfHaQwGfEaKfAqEfTkLkYkYaIwVqKaGaSkVkAwVwLwIdKaDdEpEvGgKqEiMaItLlFdYiLdNgQhGgDaFmIpGrEcLpGcLlFpEdEgGpQdEtRhShAtWiViRgAgKnThAiCtEiVmAtEmIdStYsKvKvFvRvQvLsIcQvVvNpPvDvIvLvMvRsLnSvAvQvMvAvRvRsLvQvVvTnSvEvKvVvGvNcLlAvFpLdDdVlTlGsRlIlAvQvTvLvLvNvLqAqKvQdPpDpAfMpTaHdPpDqGgMtQkIdKf...
TDPTLEWFLSHCHIHKYPSKSTLIHQGEKAETLYYIVKGSVAVLIKDEEGKEMILFYLNQGDFIGELGLFEEGQERSAWVRAKTACEVAEISYKKFRQLIQVNPDILMRLSAQMARRLQVTSEKVGNLAFLDVTGRIAQTLLNLAKQPDAMTHPDGMQIKITRQEIGQIVGCSRETVGRILKMLEDQNLISAHGKTIVVYGTDPTLEWFLSHCHIHKYPSKSTLIHQGEKAETLYYIVKGSVAVLIKDEEGKEMILFYLNQGDFIGELGLFEEGQERSAWVRAKTACEVAEISYKKFRQLIQVNPDILMRLSAQMARRLQ...
3RPQ_1_k12
1
-7.6
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s677
P0A017
[ClH0][CH0][=CH1][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring1][=C][CH1][=CH0][Ring2][Ring1][C][NH0][CH0][=CH0][Branch1][=N][CH1][=CH0][Branch1][C][CH3][CH0][Branch1][C][CH3][=CH1][Ring1][Branch2][NH0][Branch1][C][...
Cc1cc2c(cc1C)N(C1=CC3NC(N)NC(N)=C3C=C1Cl)C(=C1NC=CS1)N2
TdLeSeIeLeVaAeHaDeLpQvRqVfIgGaFaEpNlQhLgPqWdHqLaPvNvDsLvKvHvVvKcKvLvSqTaGqHeTeLeVeMeGeRpKsTnFcEvSsIvGpKdPdLdPpNrRyRaNyVeVyLeTdScDdTpSvFdNdVdEpGsVhDhVyIdHdSdIpEvDvIqYvQvLdPdGdHyVyFyIhFyGdGdQqTvLsFlEvEvMpIvDvKpVgDfDkMyYwIyTkVyIfEhGdKdFgRdGhDdTgFgFrPdPdYdTdFcEvDqWwEdVfApSdSkVaEwGdKdLdDdEpKsNgThItPtHiTiFiLtHiLiIgRgKd
TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRK
4LAG_1_k12
1
-9.5
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[0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
8900
P53355
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
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4MLB_1_k12
0
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6579
P02699
[NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH1][=CH2][Branch1][C][H][H]
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8FYM_2_k12
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s704
Q9ERK0
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CC1=CC(NC2=CC(N3CCN(C)CC3)NC(Sc3ccc(NC(=O)C4CC4)cc3)N2)NN1
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5WNM_1_k12
1
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753
P80025
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5I18_1_k12
0
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15600
A0A493R6X0
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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5B6Z_3_k12
0
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92824
O23254
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6U4O_3_k12
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s1109
Q9I685
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Branch1][#Branch2][CH1][CH1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][CH1][=CH1][Ring1][#C]
Oc1ccc(C2C=CC=CN2)cc1
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8CFP_2_k12
2
-5
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444397
P0C0Y8
[C@@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH3]
CCCC[C@@H](O)[C@H](O)CO
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGING
3I4D_7_k12
0
-2.5
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154998364
P02945
[OH0][Branch2][Ring1][Ring1][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC(C)=CCC[C@@H](C)CCO[P@@](=O)(O)OP(=O)(O)O
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DLPRHIAVLCDGNRRWARSAGYDDVSYGYRMGAAKIAEMLRWCHEAGIELATVYLLSTENLQRDPDELAALIEIITDVVEEICAPANHWSVRTVGDLGLIGEEPARRLRGAVESTPEVASFHVNVAVGYGGRREIVDAVRALLSKELANGATAEELVDAVTVEGISENLYTSGQPDPDLVIRTSGEQRLSGFLLWQSAYSEMWFTEAHWPAFRHVDFLRALRDYSAR
2VG0_2_k12
1
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s577
Q4KM65
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3U11_1_k12
1
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s195
P50162
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1AE1_1_k12
1
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679
P02766
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5K1J_2_k12
0
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174
P00363
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ZEF_1_k12
0
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753
194534
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4W6S_1_k12
0
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s697
P0DTC1
[CH0][=Branch1][C][=OH0][Branch2][Ring1][=Branch1][NH0][CH2][CH2][NH0][Branch1][O][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][ClH0][CH2][CH2][CH2][Ring1][#C][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][NH0][Branch1][C][H][CH2][Ring1][Branch2]
O=C(C1=CC(Cl)=CNC1)N1CCCN(Cc2ccccc2Cl)CC1
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDcMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNsFmLwViQgArGpNnVdQtLwRgVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNhIqDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQSGFRKMAFPSGKVE...
8R14_3_k12
1
-8.1
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s73
Q6LEJ4
[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
QdEvDvVvLlAvKvElLlEvDcVlNlKpWqGfLrHpVlFvRvInAcEvLvSvGvNnRqPlLqTlVvIsMvHvTsIlFcQvEvRvDvLvLcKvTvFlKvIfPdVvDvTlLsInTvYqLsMvTvLqEqDvHqYaHdApDpVqAlYfHrNhNqIsHlAlAsDqVlVlQsSqTlHsVnLvLcSpTfPpAqLcEvApVvFdTdDpLlEvInLvAlAlInFlAlSsAnIlHlDqVgDnHpPpGlVdSdNlQvFvLcIvNvTvNvShEpLqAcLvMvYvNvDsSqSlVsLrErNvHvHsLlAvVvGsFvKvLsLcQpEpEdNsCnDv...
QEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQ...
6FE7_2_k12
0
-4
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s70
P68136
[CH1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][O][NH0][Branch1][#Branch1][CH1][Branch1][C][CH3][OH0][H][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][O]
CC(O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)C[C@@H]1O
AdAaSeLqAdPdGvSkSdRwVdEqLdFfKdRaKqNpSqTfVePfFdEaEdSpNvGrThItRdEgRaVhVaHqSaFwRaIqPwTaIwVeNaVaDpGqVkMiVkAiIkAtDwArRqYrEpTaSlFdDpNqSfFaItEfTiAkViKwYiSdVnDpDlGpApTdWtNdTiQhIgAqIgKhNfSpRpAqSdSrVrSwRyVwMdDqAwTeVwIeVhKdGhNqKkLiYkItLkVtGkStFfNrKdTdRpNdSdWvTlQpHdRqDaGqSvDrWiEfPtLwLiVkVmGkEgVkTdKwSdAaAdNpGhKdTiTdAiTdIiSdWiGdKdPi...
AASLAPGSSRVELFKRKNSTVPFEESNGTIRERVVHSFRIPTIVNVDGVMVAIADARYETSFDNSFIETAVKYSVDDGATWNTQIAIKNSRASSVSRVMDATVIVKGNKLYILVGSFNKTRNSWTQHRDGSDWEPLLVVGEVTKSAANGKTTATISWGKPVSLKPLFPAEFDGILTKEFVGGVGAAIVASNGNLVYPVQIADMGGRVFTKIMYSEDDGNTWKFAEGRSKFGCSEPAVLEWEGKLIINNRVDGNRRLVYESSDMGKTWVEALGTLSHVWTNSPTSNQQDCQSSFVAVTIEGKRVMLFTHPLNLKGRWMRDR...
1N1T_1_k12
2
-6.9
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49835811
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4XIF_1_k12
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444205
Q6UWY2
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4Q80_1_k12
0
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174
Q7M537
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1Q4T_1_k12
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s212
P0DTC1
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5ZZ6_1_k12
1
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94214
Q97UL5
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CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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1JAC_1_k12
2
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174
Q16539
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLI...
4FA2_3_k12
0
-2.9
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8117
Q47RJ6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MNPYERGPNPTDALLEARSGPFSVSEENVSRLSASGFGGGTIYYPRENNTYGAVAISPGYTGTEASIAWLGERIASHGFVVITIDTITTLDQPDSRAEQLNAALNHMINRASSTVRSRIDSSRLAVMGHAMGGGGSLRLASQRPDLKAAIPLTPWHLNKNWSSVTVPTLIIGADLDTIAPVATHAKPFYNSLPSSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF
7XTV_1_k12
0
-3.3
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s567
O34453
[C@H1][Branch2][Ring1][#C][CH0][=CH1][CH1][=CH1][CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][=CH1][Ring1][P][Branch1][Ring1][OH0][H][CH2][OH0][CH0][=CH1][CH1][=CH1][CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH0][=Branc...
[NH2+]=C(Nc1cccc(OC[C@H](O)c2cccc(NC(=[NH2+])c3cccs3)c2)c1)c1cccs1
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EEKEILWNEAKAFIAACYQELGKAAEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQAEEAGR...
4D3T_2_k12
1
-9
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P56262
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4RAW_1_k12
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s835
Q47RJ6
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COc1cc(CC2=C(N)NC(N)NC2)cc(OC)c1OC
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7MYM_1_k12
1
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174
P60052
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3H3O_1_k12
0
-3.7
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444205
P97438
[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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1USW_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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EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
4WCD_4_k12
0
-2.6
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444655
P01644
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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MPLHHLTRFPRLEFIGAPTPLEYLPRLSDYLGREIYIKRDDVTPIAMGGNKLRKLEFLVADALREGADTLITAGAIQSNHVRQTAAVAAKLGLHCVALLENPIGTTAENYLTNGNRLLLDLFNTQIEMCDALTDPDAQLQTLATRIEAQGFRPYVIPVGGSSALGAMGYVESALEIAQQCEEVVGLSSVVVASGSAGTHAGLAVGLEHLMPDVELIGVTVSRSVAEQKPKVIALQQAIAGQLALTATADIHLWDDYFAPGYGVPNDAGMEAVKLLASLEGVLLDPVYTGKAMAGLIDGISQKRFNDDGPILFIHTGGAPA...
4D92_1_k12
0
-4.2
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFaPdScGpKlVqElGlCqMwVkQwVkTaCaGpThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLaNpPhNdYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgArGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYaDgCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7AXO_1_k12
0
-2.4
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGpThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSvEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNhVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAgMqRwPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYvDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GGT_1_k12
0
-2.7
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s606
P0DP35
[CH1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH1][Branch1][#C][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][CH3][OH0][H][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][#Branch2][H]
C[C@@H](O)[C@H](N)C1NC(Cc2ccc(O)cc2)C(=O)N1CC=O
DdSvSlRlRlKvWlNlKlTvGlHvAlVlRlAlIvGlRlLlSlSdLqEaNwVwYkIwMaAfDdKvQvKqNlGwIiKkAtNwFhKkIdRwHfNaIfEaDpGgGaVtQwLiAkYiHkYiQkQtNkThPfIqGdDdGdPhVfLfLgPaDhNiHwYtLkSdTkQdSkKfLwSdKdDdPpNpEdKpRfDdHkMiVkLiLkEmFaViTaAiAfGlIaTaLpGvVaSaKpGlEcEvLlFqTqGaVkVfPkIeLkVeEwLeDwGeDaVaNaGnHdKtFwSiVkSiGkEiGfEiGaDrAlTcYgGrKiLtTtLmKmFmIgCtTpTvGgKd...
DSSRRKWNKTGHAVRAIGRLSSLENVYIMADKQKNGIKANFKIRHNIEDGGVQLAYHYQQNTPIGDGPVLLPDNHYLSTQSKLSKDPNEKRDHMVLLEFVTAAGITLGVSKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKQHDFFKSAMPEGYIQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNTRDQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLT...
3EVR_1_k12
1
-7.7
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92332561
Q498M4
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][...
O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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8HJK_2_k12
1
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7056608
P50128
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][CH2][Ring1][=Branch1]
C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2
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8JT8_3_k12
2
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90655273
P15121
[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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RECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVN...
6GX7_2_k12
2
-5
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447053
P08799
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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2XMB_2_k12
0
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439276
P9WPS1
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O=P(O)(O)OC[C@@H](O)CO
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3EW5_1_k12
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137348754
Q8N8S7
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O=C[C@@H]1CC[C@@H]2C=C[C@H]3CCN[C@@H]3C(=O)N12
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5ND0_2_k12
2
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s34
Q96T66
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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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3HP1_1_k12
1
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6989207
Q47PU3
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OC[C@H](O)CS
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7QHL_5_k12
0
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174
Q4WLW5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EPFSLSPIKDPQALHAALCSKNVIPVTSTLEDLLPATQAQHVFIKRGTFHSYNWTIKGRSLNMDRLRETCQSLVDRHSILRTSFVEHEGHPIQLVLANLDVKVREVQCWPGEDPMEVCKALWDGKDWPTLNVLGGSLPVRFTLVSCPGNEHVVLTIQISHSQWDGVSIPKLFSDFAAIYNQTPLPPTSDFAHYLYHRVSSAREDVQQDPTFQFWRHYLDGAKMAVPFAPRASGQTLWTFKGIVPPTLPSGITMATLVKAATALFLSYHLGSRDVVFGHTVNGRNLPMDNIESLLGCTLNFVPLRVTFPEDSTDWTVMDLL...
5EGF_1_k12
0
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753
P18819
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7ECT_1_k12
0
-2.6
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174
Q6EZC3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7OP2_1_k12
0
-2
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s744
P03951
[C@H1][Branch2][Ring2][#Branch1][NH0][Branch2][Ring2][C][CH0][=Branch1][C][=OH0][CH1][=CH1][CH0][=CH0][Branch1][#C][NH0][CH2][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Ring1][#Branch1][H][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#C][H][C@@H1][NH0][Branch1][C][H][CH1][=CH0][Branch2][Ring2][Branch2][CH0][=CH1][C...
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
5Q0F_1_k12
1
-13.4
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444205
P40732
[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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WKEATTTLFCASACVPTDPNPQEVVLVNVTENFNMWKNDMVEQMHEDIISLWDQSLKPCVKLTGGSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSVNFTDNAKTIIVQLNTSVEINCTRAHCNISRAKWNNTLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHSFNCGGEFFYCNSTQLFNSTWDTITLPCRIKQIINMWQKVIRCSSNITGLLLTRDGNESEIFRPGGGDMRDNWRSELYKYKVVKI
7R74_1_k12
0
-3.8
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174
P29473
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KNLKYRIYEEQRVGSVIARLSEDVADVLLKLPNPSTVRFRAMQRGNSPLLVVNEDNGEISIGATIDREQLCQKNLNCSIEFDVITLPTEHLQLFHIEVEVLDINDNSPQFSRSLIPIEISESAAVGTRIPLDSAFDPDVGENSLHTYSLSANDFFNIEVRTRTDGAKYAELIVVRELDRELKSSYELQLTASDMGVPQRSGSSILKISISDSNDNSPAFEQQSYIIQLLENSPVGTLLLDLNATDPDEGANGKIVYSFSSHVSPKIMETFKIDSERGHLTLFKQVDYEITKSYEIDVQAQDLGPNSIPAHCKIIIKVVDV...
6VFR_1_k12
0
-3
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7EHM_2_k12
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12468618
P18031
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8ABW_2_k12
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68104369
Q8I5R7
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7F9S_6_k12
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8117
P58154
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MTAVEFIEPLTHEEGVSQATKLFVDTYGAAPEGVWAAPGRVNLIGEHTDYNAGLCLPIALPHRTFIALKPREDTKVRVVSGVAPDKVAEADLDGLKARGVDGWSAYPTGVAWALRQAGFDKVKGFDAAFVSCVPLGSGLSSSAAMTCSTALALDDVYGLGYGDSDAGRVTLINAAIKSENEMAGASTGGLDQNASMRCTEGHALLLDCRPELTPLENVSQQEFDLDKYNLELLVVDTQAPHQLNDGQYAQRRATCEEAAKILGVANLRVTADGISKADDQFQALKETLDALPDETMKKRVRHVVTEIERVRSFVRAFAQG...
6TER_2_k12
0
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444205
P18031
[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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6KFA_1_k12
0
-4.3
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8117
P13751
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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s177
P32021
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2UUL_2_k12
1
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1944
P04191
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1EL3_2_k12
1
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s59
P16094
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CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)O
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4FXA_2_k12
2
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4JFM_1_k12
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753
Q05769
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1US3_1_k12
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