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
P9WP55
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SLANSVIDLIGNTPLVKINNIDTFGNEIYVKLEGSNPGRSTKDRIALKMIEEAEKEGLIDKDTVIIEATSGNTGIGLAMICAVKNYKLKIVMPDTMSIERIQLMRAYGTEVILTDGSLGMKACLEKLEELKKNEKKYFVPNQFTNVNNPKAHYETTAEEILKDLNNKVDVFICGTGTGGSFSGTAKKLKEKLPNIKTFPVEPASSPLLSKGYIGPHKIQGMGMSIGGIPAVYDGSLADDILVCEDDDAFEMMRELSFKEGILGGISTGATFKAALDYSKENADKGLKIVVLSTDSGEKYLSN
5XEM_2_k12
0
-2.3
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753
Q6IQ55
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DILSVGILVKERWKVLRKIGGGEIYDALDMLTRENVALKVESAQQPKQVLKMEVAVLKKLQGKDHVCRFIGCGRNDRFNYVVMQLQGRNLADLRRSQSRGTFTISTTLRLGRQILESIESIHSVGFLHRDIKPSNFAMGRFPSTCRKCYMLDFGLARQFTNSCGDVRPPRAVAGFRGTVRYASINAHRNREMGRHDDLWSLFYMLVEFVVGQLPWRKIKDKEQVGSIKERYDHRLMLKHLPPEFSIFLDHISSLDYFTKPDYQLLTSVFDNSIKTFGVIESDPFDWE
6VRF_1_k12
0
-3.1
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970
P9WFQ9
[CH0][=Branch1][C][=OH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)C(=O)O
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4RKD_2_k12
2
-5.7
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4468930
Q63707
[N@@+1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
C[N+](CO)(CO)CO
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284
P25779
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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1ZEL_1_k12
0
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s747
P00760
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NCc1cccc(N2CC=CN2)c1
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4ABE_2_k12
2
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s923
Q92835
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2HP1_3_k12
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612
P27696
[CH1][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
CC(O)C(=O)O
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5WDG_1_k12
0
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5288834
A0R518
[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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3TSC_2_k12
0
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156613438
P80030
[CH0][=Branch1][C][=OH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][SH0][H][C@@H1][Branch1][P][C@][Branch1][C][CH3][Branch1][C][CH3][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][H]
CC(C)(COP(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
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APALAEVLAPTVPWPLSGKNPGALQGQAARLAAHLAEDHDLSLSDLGLSLATTRARLEHRAVVVLGSREEALGGLGALGEQMPAGNVVTGAADLSGKTVFVFPGQGSQWAGMAVELLDSSPVFAARFAEVAGAVEAYVDWSVESVVRGADEAPSLDRIEILQPVLFTVMVSLAALWRAAGVVPDAVVGHCQGEIAAAAVSGALSLGDAAQVVVLRSQLFADELVGKGAVASVSLPAAEVEARIARFNGDAELLSIAGNNGPRSVTVAGQVAALEELVAELEAEGVRAKVIGSTVASHSAQVDPLHERILDLLSFVQPREG...
7VRS_2_k12
2
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15451724
P06737
[NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][=CH0][Branch1][Branch1][CH0][Ring1][=Branch2][=OH0][NH0][Branch1][C][CH3][CH2][NH0][Ring1][Branch2][H]
CN1CNc2c1c(=O)n(C)c(=O)n2C
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1L5Q_2_k12
2
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679
P16213
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
GdAaMpAfPaSaYeRaVeKdRaMdDqIlAlKpNdDpEfEqCeVeVeNaAlAaNaPqRqGlLdPcGdDdGdVnCsKvAsVcYcKvKnWqPvEvSqFsKpNpSqArThPdVqGlTaAwKdTwVrMdCrGpTnYyPiVyIiHyAfVhGqPaNqFcSvNpYdTpEpSvEvGsDlRvEsLlAlAsAsYlRlEnVvAlKvEvVcTvRvLsGvVtNqSaVyAeIyPeLqLhScTqGpVnYsSvGsGpKdDhRcLlTvQsSsLvNvHsLnFcTvArMcDvSpTpDnAhDhVyVyIyYyChRhDdKpEvWsEnKvKvIsSrEvAvIrQv...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRTGAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISE...
7H83_1_k12
0
-1.7
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s171
P05024
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
NdVlSdLpVdDpEcSvLpLqVdGdVdTdDpEvDsRvAvVvRsSvAvHvQvFvYvErRvLvIvGvLvWvApPlAvVlMlElAvAcHlEvLlGcVnFqAvAvLqAaEvAdPkAaDdSqGqEvLvAcRvRvLsDvChDdAsRvAvMsRvVvLsLqDvAvLcYvAsYvDvVlIwDdRwIdHqDdTpNvGgFiRiYiLhLhSdApEvAsRnEqCaLdLdPpGdThLqFqShLlVqGlKvFsMvHlDcIvNpVpAqWvPvAlWvRvNvLlAvEvVcVvRvHvGdAlRaDdTpSvGgAhEhSdPfNfGaIdAdQpEvDsYlEvSsLc...
NVSLVDESLLVGVTDEDRAVRSAHQFYERLIGLWAPAVMEAAHELGVFAALAEAPADSGELARRLDCDARAMRVLLDALYAYDVIDRIHDTNGFRYLLSAEARECLLPGTLFSLVGKFMHDINVAWPAWRNLAEVVRHGARDTSGAESPNGIAQEDYESLVGGINFWAPPIVTTLSRKLRASGRSGDATASVLDVGCGTGLYSQLLLREFPRWTATGLDVERIATLANAQALRLGVEERFATRAGDFWRGGWGTGYDLVLFANIFHLQTPASAVRLMRHAAACLAPDGLVAVVDQIVDADREPKTPQDRFALLFAASMTN...
7UX8_2_k12
1
-8.6
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174
P41182
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE
7ZWT_2_k12
0
-2.3
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753
P00523
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2HWO_1_k12
0
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174
P0C872
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7YXG_1_k12
0
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3000926
Q57587
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CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
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1S1W_1_k12
1
-10.1
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5JRN_2_k12
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Q9ST27
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4686860
Q15722
[CH2][Branch1][Ring1][CH1][=OH0][CH0][=Branch1][C][=OH0][CH3]
CC(=O)CC=O
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7AT1_2_k12
0
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8117
P0DTC1
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OCCOCCO
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8CDS_1_k12
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8134
A2RI47
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
NdVvRvLlLvTvElIlAvFvMlAlAvLqAlFqIvIqSlLvIpPdNaTdVpYdGdWlIaIgVqEsIlAsClIqPsIlLlLlLsSlLlRaRpGhLqTpAsGsLlVsGsGqLqIsWnGlIvLvScMvIvTvGvHnAdYdIdLdSdLpSvQlAsFcLlEqYrLnVvAlPsVsSqLlGsIqAlGnLvFlRhQdKaTdAdPdLdKdLlAvPsVsLlLvGsTlFlVvAsVlLvLvKsYlFvFsHqFlIvAsGqIlIvFpWvSqQvYpAaWdKpGpWdGhArVnAvYsSsLcAvVrNsGvInSnGsIvLsTnAsIvAsAsFsVvIvLv...
NVRLLTEIAFMAALAFIISLIPNTVYGWIIVEIACIPILLLSLRRGLTAGLVGGLIWGILSMITGHAYILSLSQAFLEYLVAPVSLGIAGLFRQKTAPLKLAPVLLGTFVAVLLKYFFHFIAGIIFWSQYAWKGWGAVAYSLAVNGISGILTAIAAFVILIIFVKKFPKLFIHSNY
4MHW_1_k12
0
-2.4
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s680
Q6T1W7
[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][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
AdPdPdVqSpSvEpLdNpLlRvAvHdWdMdPdFpSdApNsRvNvFcQvKvDpPpRfIaIwVdAdAfEwGfSqWwLtTaDtDsKvGrRfKiVfYgDnSfLcSlGvLpWlTfCqGqAvGtHpSdRdKpEqIlQvEvAlVlAvRvQcLcGvTpLpDqYfSdPfGpFpQpYdGdHdPdLlSvFvQvLlAlEqKvIlAcGvLqLdPdGdEqLlNrHgVkFwFkTdGqSaGqSlEvClAqDvTvSvIlKlMlAlRqAvYlWcRvLlKvGvQlPnQlKaTrKeLeIeGaRaAaRqGfYaHrGdVqNdVlArGrTlSvLrGhGhIdGc...
APPVSSELNLRAHWMPFSANRNFQKDPRIIVAAEGSWLTDDKGRKVYDSLSGLWTCGAGHSRKEIQEAVARQLGTLDYSPGFQYGHPLSFQLAEKIAGLLPGELNHVFFTGSGSECADTSIKMARAYWRLKGQPQKTKLIGRARGYHGVNVAGTSLGGIGGNRKMFGQLMDVDHLPHTLQPGMAFTRGMAQTGGVELANELLKLIELHDASNIAAVIVEPMSGSAGVLVPPVGYLQRLREICDQHNILLIFDEVITAFGRLGTYSGAEYFGVTPDLMNVAKQVTNGAVPMGAVIASSEIYDTFMNQALPEHAVEFSHGYT...
4B98_1_k12
0
-4.8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
5232593
P14749
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
3TS4_2_k12
0
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835346
Q9CAJ0
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P78055
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH3]
CCCCC
HdHdHpHdHdHcKcDvElVcAvLlLlAvAvVlTlLvLvGlVvLvLlQlAvYvFlSvLvQvVlIvSvAlRcRvAvFqRvVaSdPpPpLdTqTdGgPpPqElFsEnRlVsYsRvAlQsVvNvCsSvEvYcFsPvLlFlLsAvTlLlWvVlAlGsIvFqFfHnEnGvAlAsAsLvClGsLvVqYlLsFvAlRsLvRqYlFnQvGqYsAsRvSpAvQvLsRnLpAvPsLvYvAsSnAvRvAsLsWvLvLsVnAvLsAsAvLvGsLvLcAvHvFpLvPvAvAvLvRvAvAvLvLvGvRvLvRpTpLd
HHHHHHKDEVALLAAVTLLGVLLQAYFSLQVISARRAFRVSPPLTTGPPEFERVYRAQVNCSEYFPLFLATLWVAGIFFHEGAAALCGLVYLFARLRYFQGYARSAQLRLAPLYASARALWLLVALAALGLLAHFLPAALRAALLGRLRTL
2UUH_3_k12
0
-2.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0]
s65
P21836
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=N][NH0][Branch1][C][H][CH2][CH2][SH0][...
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
NdNaIeSdKpSqAeIaIeKdEdGqVeIaIeGeEpNcVeThIhEdDhNqVeYyIeDdYaGnCdIyIeRyDhNqVeHyIeKeKpGpSaFyIaGeAhRhSaIyLhGqEdYdLdVvDvFcYvNvDpRvIdNdKdKhHfPhLeIyIaGeEyNhAeLaIhRyTpEhNeVyIeYhGgDqTeIyIaGyDpNpFeQyTeGaHyKhVaTyIaRyEhNcTeKyIyGeNyNlVeKyIaGyTaLhSeDyIhQyHhHqVeYyIaGyNyYcVeNyIeHySpNhVeFyVaGdEhKqSeIyIhKyDpFqVeWyLhFePhHqVeVyLwTdNwDpPqTp...
NNISKSAIIKEGVIIGENVTIEDNVYIDYGCIIRDNVHIKKGSFIGARSILGEYLVDFYNDRINKKHPLIIGENALIRTENVIYGDTIIGDNFQTGHKVTIRENTKIGNNVKIGTLSDIQHHVYIGNYVNIHSNVFVGEKSIIKDFVWLFPHVVLTNDPTPPSNELLGVTIELFAVIAARSVVLPGIHINEDALVGAGAVVTKDVPKETVVVGNPAREICSIRKIKNKITGEQVYPWRYTFKRGMPWEETDYDTWIKNI
3FS8_2_k12
0
-4.9
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753
O80944
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdQkIeFwVeKqTeLpTvGrKdTiIdTiLdEdVdEdPqSqDdTfIpElNnVvKlAvKvIvQcDvKvEpGvIdPhPsDvQqQkRwLkIaFfApGhKdQtLdEdDgGgRdTgLnSvDvYvNpInQdKhEhSgTyLiHyLiVdLtRhLdRpGgGdMdQwIeFwVeKqTeLpTvGrKdTiIdTiLdEdVdEdPqSqDaTfIvElNvVvKlAvKrIvQcDvKvEpGvIaPhPsDvQqQkRwLkIdFfApGhKdQtLdEdDgGpRdTgLnSnDvYvNvInQdKhEhSgTyLiHyLiVdLtRrLd
MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGGMQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRL
3NS8_1_k12
0
-3.8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s664
Q9R186
[CH3][NH0][Branch2][Ring2][Branch2][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][NH0][Ring1][#Branch1][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][#C][H][CH0][=CH1][CH1][=CH0][Branch2][Ring1][O][CH0][Branch2][Ring1...
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s674
T2KMH0
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8117
P15828
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4CSI_1_k12
0
-4.1
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753
I3R9M9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2IVF_1_k12
0
-4.4
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311
Q9UGL1
[C@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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CPSQLTTLGVDGEFPEVHLGQWYFIAGAAPTKEELATFDPVDNIVFNMAAGSAPMQLHLRATIRMKDGLCVPRKWIYHLTEGSTDLRTEGRPDMKTELFSSSCPGGIMLNETGQGYQRFLLYNRSPHPPEKCVEEFKSLTSCLDSKAFLLTPRNQEACELSNNLTTLGVEFPEVHLGQWYFIAGAAPTKEELATFDPVDNIVFNMAAPMQLHLRATIRMKDGLCVPRKWIYHLTEGSTDLRTEGRPDMKTELFSSSCPGGIMLNETGQGYQRFLLYNRSPHPPEKCVEEFKSLTSCLDSKAFLLTPRNQEACEL
2YG2_2_k12
2
-5.9
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43815
P18357
[CH2][CH2][C@@H1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][C@H1][Branch2][Ring1][C][CH2][OH0][CH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][OH0][CH2][OH0][Ring1][#Branch1][CH2][NH0][Ring2][Ring1][Branch2][H]
Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
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6F6I_4_k12
1
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447053
P0ABQ6
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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2FIR_1_k12
0
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s626
334583
[OH0][=CH0][NH0][Branch1][C][CH3][C@H1][Branch1][N][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH2][CH2][Ring1][=N]
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7BNF_3_k12
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723
P29475
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8E9K_1_k12
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8172
694091
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
NdAvDvEvLvYvKvEvLvEvDvLvQvEvRvLvRvKvLvRvKvKvLvRvSd
NADELYKELEDLQERLRKLRKKLRS
3TWE_2_k12
0
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176
P43379
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2PP9_1_k12
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447053
P0DTC2
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7CAN_1_k12
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174
P25321
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7S14_2_k12
0
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s171
P61823
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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2W5Y_1_k12
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Q9NUI1
[CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2]
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2
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A6UPQ3
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5RYR_2_k12
0
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753
P07550
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6G2M_1_k12
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174
P29401
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3OOY_1_k12
0
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105539842
O60885
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5CY9_3_k12
1
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15736297
P00918
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COc1cc(CCc2cc(O)cc(O)c2)ccc1O
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8IE8_1_k12
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60048318
Q4R383
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3IKD_1_k12
1
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444205
P0A334
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4M7H_3_k12
0
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64960
Q92Z29
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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8RFX_2_k12
0
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753
P18031
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDCVLRSVNSREPSQVIFCN...
7JTP_2_k12
0
-2.9
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90655273
P30656
[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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5L54_2_k12
0
-4.9
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444205
P11609
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3RZC_3_k12
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446585
P28822
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3F53_2_k12
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s203
P04964
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1F06_1_k12
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s144
Q57913
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
4I4T_4_k12
2
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8117
P00782
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6UAI_2_k12
0
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72836898
P15121
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O=C(O)COc1cc(Cl)ccc1C(=O)NCc1c(F)cc(I)cc1F
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MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
4LBR_2_k12
1
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753
509995
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DEIDLYDDKGKKLAAGVPLQNISPLKNAAIKKIVNLTIRTGAVDLAGLEKKFATGAIAGRGMVIRGVNRNLPIVDKAKEIAKAVEDMLRVESGDDTNVELIAGGKRMMVQPPTARILSDYSVGLTASMGALTHAIIDVCNVSMWDAPYVHAGVWGMYPQNPDPGDGAVKMLVDIPMKNEGPGFTLRNIPVNHLAATVRKRAMQGAGLTMILEEAAQFEMGNCMGPHERGHLLDLAYEGLNANNLLYSLIKDNGQDGSLGDVIYAAVEKAKADGVIKSLKKMPSGFTVYDADDMQLWNAYACTAMLAGVCVNCASMRAGQP...
3SQG_6_k12
0
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11005
P02768
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)O
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8RCO_2_k12
2
-6.9
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s712
P18946
[NH0][Branch1][C][H][CH2][NH0][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH0][Ring1][#Branch1][FH0][CH0][=CH1][CH1][=CH0][Branch2][Ring1][Branch1][OH0][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH0][Ring2][Ring1][C][CH0][Ring2][...
O=C1NCN(Cc2ccc(F)cc2F)c2ccc(OC3NC=CC=C3C(F)(F)F)cc21
SdMkSqYwTdWfTdGpAdLaIqTdPdClAdAdEdEfSwKfLfPdIvNpPfLpSlNcSqLfLfRpHqHrNvMqVkYtAkTaTfSsRvSqAvSvLvRqQcKvKqVlTiFdDdRaLfQaVdLdDdDdHlYlRvDvVlLlKvElMlKlAvKlAlSlTvVaKaAfKaLqLdSdIqEqEvAlClKcLfTfPdPpHqSdAdKqSfKpFqGpYgGgAsKvDcVsRnNvLvSpSpRsAlVvNvHvIlRvSvVvWlEvDvLlLvEvDdTqEaTaPaIaDeTkTeIkMhAfKdSiEaVmFaCgVdGvRdKdPhAtRdLiIaViFgPgDgLp...
SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICE...
4JJU_2_k12
1
-9.4
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8141
P9WID5
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
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GRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYALYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFG
3HAQ_1_k12
0
-2.9
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5288811
Q9UGM1
[C@][Branch2][Ring1][=N][CH2][OH0][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][CH2][C@H1][Branch1][C][CH3][CH0][Ring1][#Branch1][=OH0][C@@H1][C@][Branch1][O][C@@H1][Branch1][Ring1][OH0][CH3][CH2][CH2][Ring2][Ring1][#Branch2][C@H1][Branch1][#Branch2][NH0][Branch...
CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14
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GKYAQKLFNDLFEDYSNALRPVEDTDKVLNVTLQITLSQIKDMDERNQILTAYLWIRQIWHDAYLTWDRDQYDGLDSIRIPSDLVWRPDIVLYNKADDESSEPVNTNVVLRYDGLITWDAPAITKSSCVVDVTYFPFDNQQCNLTFGSWTYNGNQVDIFNALDSGDLSDFIEDVEWEVHGMPAVKNVISYGCCSEPYPDVTFTLLLKRRS
4UXU_1_k12
1
-7.3
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445528
Q9F7P4
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O[C@@H]1CSSC[C@H]1O
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5P9T_1_k12
0
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2093
P02945
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3HAP_5_k12
1
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7GCU_1_k12
0
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311
P02301
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176
P00692
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6EHI_2_k12
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RGR_1_k12
0
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444863
Q84GJ3
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C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
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7C38_3_k12
2
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s556
Q56839
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CC(=O)CSCCS(O)(O)O
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1MO9_2_k12
0
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126962404
Q96RI1
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5Q0R_1_k12
1
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439420
O57947
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5YGA_2_k12
1
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s23
P17412
[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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4R68_1_k12
0
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P00415
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2PD6_1_k12
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64960
Q55088
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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3VGF_3_k12
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176
P06276
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1KZO_3_k12
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1880
A3M846
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O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12
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s515
Q00987
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CCN1NNC=C1c1cc(N(C)C)ccc1C1=C(c2cccc([N+](C)(C)C)c2)N(CC)NN1
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6H22_2_k12
2
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81462
P56653
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OCCN(CCO)C(CO)(CO)CO
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6ZT9_4_k12
0
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444205
P10253
[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
AdPdSdPdLqYwSdVwEdFwSdEdEvPvFtGwViIwViHaRrQvLvDpGrRqVtLaLfNtTqTvVpAdPhLfFdFdAdDaQfFkLtQkLtSkTtSaLhPqSdQqYfIkTaGfLfAdEdHaLlSdPfLrMgLdSgTlSaWfTqRkIrTkLaWqNaRfDdLdAaPhTdPhGnAaNhLyYhGaStHePqFkYmLwAgLaEhDaGqGqSfAiHkGmVkFgLfLpNaSlNfAtMwDiVwVtLaQhPdSvPgAmLiSmWiRiSgTgGhGdIdLgDdVmYdImFgLrGgPrEfPlKqSsVnVlQlQvYlLcDvVpVlGhYfPfFaMq...
APSPLYSVEFSEEPFGVIVHRQLDGRVLLNTTVAPLFFADQFLQLSTSLPSQYITGLAEHLSPLMLSTSWTRITLWNRDLAPTPGANLYGSHPFYLALEDGGSAHGVFLLNSNAMDVVLQPSPALSWRSTGGILDVYIFLGPEPKSVVQQYLDVVGYPFMPPYWGLGFHLCRWGYSSTAITRQVVENMTRAHFPLDVQWNDLDYMDSRRDFTFNKDGFRDFPAMVQELHQGGRRYMMIVDPAISSSGPAGSYRPYDEGLRRGVFITNETGQPLIGKVWPGSTAFPDFTNPTALAWWEDMVAEFHDQVPFDGMWIDMNEPS...
8CB6_2_k12
0
-4.4
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174
Q9F464
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdDdFaPfRdIfDdPlIvRvLlLvDvDlLlKvTvLlRcSvFlGqApTdGpPlGaVgVaRfLaSfLlSdPpVsDvIlDvAsRlRvWvLlAqGvRlMlTvDvAlGvLfDpAwAdIqDfGlVlGrTkViFkGtRwShRpKaPdGaPaAeLeVeIwGaSfHaSsDhTaQdPrTgGhGhWsLfDaGrAsLlGrVqIsYlGqLsErIlAsRnArLlGcEvCdEpAlTnRvErFfAiVyDmVgAiShWfItDaEcEvGpTqFfShShFrLlGrSlRcSvFaVaGvDhAdIcDpDvSsLqRvSqAtRaNgHpEvGrLhLrLsGvDnAs...
EDFPRIDPIRLLDDLKTLRSFGATGPGVVRLSLSPVDIDARRWLAGRMTDAGLDAAIDGVGTVFGRSRKPGPALVIGSHSDTQPTGGWLDGALGVIYGLEIARALGECEATREFAVDVASWIDEEGTFSSFLGSRSFVGDAIDDSLRSARNHEGLLLGDALAQAGLANTPRVTLDRKRQRAYLEPHIEQGGRLEASAKLIGVVTTIVGIREFQLRFIGQRNHAGTTPMAIRRDAGAALVAFIAHIDDAFGRLADADTVWTVGRIDLDPGSFSVVPGKAVLHLQFRDANPNRLHAMENALVALVDEWNGQHLVRAELIACE...
6C0D_1_k12
0
-2.8
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174
P16213
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdGaVkIaQkSpPdRqHeEdVeTeEaMfGqQdQkVdTkLiRkCiKfPgIdSpGpHfDfYkLkFwWkYwRwQaTdMvMvRpGgLiEdLtLqIfYmFgNgNqNfVhPtIdDdDhSvGnMhPdEpDdRqFwSdAkKgMdPpNgArSgFmSiTmLiKmIgQgPrSdEdPqRvDrSfAtVwYmFkCmAwStSdLhWpEvKqLvAvKvNpIdQiYgFiGhAsGtThRgLdSgVhLdEnDdLlKvNlVaFaPfPwEdVkAeVkFdEwPfSdEpAvEcIcSvHpTpQqKkAgTkLiVkCmLkAtTwGfFgYpPdDdHdVkEdLkSwWk...
AGVIQSPRHEVTEMGQQVTLRCKPISGHDYLFWYRQTMMRGLELLIYFNNNVPIDDSGMPEDRFSAKMPNASFSTLKIQPSEPRDSAVYFCASSLWEKLAKNIQYFGAGTRLSVLEDLKNVFPPEVAVFEPSEAEISHTQKATLVCLATGFYPDHVELSWWVNGKEVHSGVCTDPQPLKEQPALNDSRYALSSRLRVSATFWQDPRNHFRCQVQFYGLSENDEWTQDRAKPVTQIVSAEAWGRAD
5C08_1_k12
0
-2.5
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4369116
P29473
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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4CX1_3_k12
1
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446996
P11199
[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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6UGY_4_k12
0
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8117
Q9NP58
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MAGLYSLRVSVFSDQGGRKYMEDVTQIVVEPEETAERSSVAFFAVCDGHGGREAAQFAREHLWGFIKKQKGFTSSEPAKVCAAIRKGFLACHLAMWKKLAEWPKTMTGLPSTSGTTASVVIIRGMKMYVAHVGDSGVVLGIQDKDDFVRAVEVTQDHKPELPKERERIEGLGGSVMNKSGVNRVVWKRPALTHNGPVAASTVIDQIPFLAVARALGDLWSYDFFSGEFVVSPEPDTSVHTLDPQKHKYIILGSDGLWNMIPPQDAISMCQDQEEKKYLMGEHGQSCAKMLVNRALGRWRQRMLRADNTSAIVICISPEVD...
8T2J_1_k12
0
-3.7
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753
Q49775
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SLFLVGERLNATGSKRFREMLFARDLEGILALAREQVEEGAHALDLSVAWTGRDELEDLRWLLPHLATALTVPVMVDSTSPEAMELALKYLPGRVLLNSANLEDGLERFDRVASLAKAHGAALVVLAIDEKGMAKTREEKVRVALRMYERLTEHHGLRPEDLLFDLLTFPITQGDEESRPLAKETLLAMEELRERLPGVGFVLGVSNVSFGLKPRARRVLNSVFLDEARKRGLTAAIVDAGKILPISQIPEEAYALALDLIYDRRKEGFDPLLAFMAYFEAH
5VOO_3_k12
0
-2.8
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444205
P52333
[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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1GZM_5_k12
0
-3.7
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753
Q66S17
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4CEB_4_k12
0
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8117
P26369
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5EV2_1_k12
0
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