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
5287917
P32340
[C@@][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][H][Branch1][Ring1][OH0][CH3][Branch2][Ring1][Branch1][C@H1][SH0][CH2][CH0][Branch1][C][CH3][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Ring1][O][H][CH1][=OH0]
CO[C@](C=O)(NC(=O)Cc1cccs1)[C@@H]1NC(C(=O)O)=C(C)CS1
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QATNSDVTPVQAANQYGYAGLSAAYEPTSAVNVSQTGQLLYQYNIDTKWNPASMTKLMTMYLTLEAVNKGQLSLDDTVTMTNKEYIMSTLPELSNTKLYPGQVWTIADLLQITVSNSSNAAALILAKKVSKNTSDFVDLMNNKAKAIGMKNTHFVNPTGAENSRLRTFAPTKYKDQELTVTTARDYAILDLHVIKETPKILDFTKQLAPTTHAVTYYTFNFSLEGAKMSLPGTDGLKTGSSDTANYNHTITTKRGKFRINQVIMGAGDYKNLGGEKQRNMMGNALMERSFDQYKYVKILSKGEQRINGKKYYVENDLYDV...
7KCX_2_k12
1
-7.5
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s763
O48661
[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][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O...
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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TEYKLVVVGAGDVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLK
8BLR_1_k12
1
-8.1
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s741
Q04609
[CH2][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH2][CH3][SH0][CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH1][Ring1][#Branch1][NH0][Ring1][O][H]
CCc1ccccc1NC(=O)CSC1NC2=CC=CNC2N1
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4J4O_1_k12
1
-7.1
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s938
P9WN21
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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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6L1Q_1_k12
1
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753
Q07449
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5IN2_1_k12
0
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8200
P16330
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7JO8_1_k12
0
-4.5
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176
Q7KYR7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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HMKKLNIALLGLGTVGSGVVKIIEENRQQIQDTLNKDIVIKHILVRDKSKKRPLNISQYHLTEDVNEILNDDSLDIIVEVMGGIEPTVDWLRTALKNKKHVITANKDLLAVHLKLLEDLAEENGVALKFEANNISKFMGILNGTSNFILSKMTKEQTTFEEALDEAKRLGFAEADPTDDVEGVDAARKVVITSYLSFNQVIKLNDVKRRGISGVTLTDINVADQLGYKIKLIGKGIYENGKVNASVEPTLIDKKHQLAAVEDEYNAIYVIGDAVGDTMFYGKGAGSLATGSAVVSDLLNVALFFETLPPHFELKTDKIKE...
4PG4_1_k12
0
-2.6
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6027
P48736
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][=C]
O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O
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EASVSIDAKFKAHGKKYLGTIGDQYTLTKNTKNPAIIKADFGQLTPENSMKWDATEPNRGQFTFSGSDYLVNFAQSNGKLIRGHTLVWHSQLPGWVSSITDKNTLISVLKNHITTVMTRYKGKIYAWDVLNEIFNEDGSLRNSVFYNVIGEDYVRIAFETARSVDPNAKLYINDYNLDSAGYSKVNGMVSHVKKWLAAGIPIDGIGSQTHLGAGAGSAVAGALNALASAGTKEIAITELDIAGASSTDYVNVVNACLNQAKCVGITVWGVADPDSWRSSSSPLLFDGNYNPKAAYNAIANAL
1B3V_1_k12
2
-5.1
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s184
P95629
[ClH0][CH0][=CH1][C@@H1][CH0][=Branch2][Ring1][#Branch1][=CH0][Branch1][N][NH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][H][NH0][Branch1][C][H][NH0][Ring1][=N][H][CH1][=CH0][Ring2][Ring1][C][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CCCC(=O)NC1=C2C=C(c3ccccc3)C(Cl)=C[C@H]2NN1
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
3LFS_1_k12
1
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3776
Q60631
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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3EV2_1_k12
0
-2.2
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444205
P23819
[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]
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4U1X_3_k12
0
-3.9
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985
P02791
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
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1B56_1_k12
2
-6.9
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753
P30405
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdNeVeAeVeVeGaGaGaIlSlGsLlAlVlAcHlHlLlRvSvRvGpThDhAyVfLyLeEhSqSaAqRaLgGhGvAqVfGdTwHdAdLdApGqYfLtVdEtQsGhPdNfSwFdLfDqRaEfPpAlTvRvAvLlAcAvAvLlNvLfEvGvRfIkRdAfAfDfPdAfAfKaRwReYwVeYdTdRdGqRaLtRaStVdPqAdSdPlPvAsFqLcAvSgDvIlLdPdLnGvAqRnLvRqVlAvGvElLlFvSfRdRaAdPdEpGpVfDqEaSfLqAlAvFvGcRcRrHrLrGnHnRvAcTsQqVtLpLvDlAqVvQcTcGvIfYa...
MNVAVVGGGISGLAVAHHLRSRGTDAVLLESSARLGGAVGTHALAGYLVEQGPNSFLDREPATRALAAALNLEGRIRAADPAAKRRYVYTRGRLRSVPASPPAFLASDILPLGARLRVAGELFSRRAPEGVDESLAAFGRRHLGHRATQVLLDAVQTGIYAGDVEQLSVAATFPMLVKMEREHRSLILGAIRAQKAQRQAGTAPKLSGALSTFDGGLQVLIDALAASLGDAAHVGARVEGLAREGWRLIIEEHGRRAELSVAQVVLAAPAHATAKLLRPLDDALAALVAGIAYAPIAVVHLGFDAGTLPAPDGFGFLVPA...
2IVD_1_k12
0
-2.8
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8200
P13751
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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GSHSMRYFYTAMSRPGRGEPRFIAVGYVDDTQFVRFDSDAASPRMAPRAPWIEQEGPEYWDRETQISKTNTQTYRESLRNLRGYYNQSEAGSHTLQRMYGCDVGPDGRLLRGHDQSAYDGKDYIALNEDLSSWTAADTAAQITQRKWEAAREAEQWRAYLEGLCVEWLRRYLENGKETLQRADPPKTHVTHHPISDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDRTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRWEPVQQESSFVM
3C9N_1_k12
0
-3.5
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176
P9WK11
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MNPSTTQARVVVDELIRGGVRDVVLCPGSRNAPLAFALQDADRSGRIRLHVRIDERTAGYLAIGLAIGAGAPVCVAMTSGTAVANLGPAVVEANYARVPLIVLSANRPYELLGTGANQTMEQLGYFGTQVRASISLGLAEDAPERTSALNATWRSATCRVLAAATGARTANAGPVHFDIPLREPLVPDPVTPPGRPAGKPWTYTPPVTFDQPLDIDLSVDTVVISGHGAGVHPNLAALPTVAEPTAPRSGDNPLHPLALPLLRPQQVIMLGRPTLHRPVSVLLADAEVPVFALTTGPRWPDVSGNSQATGTRAVTTGAPR...
6O04_2_k12
0
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444205
P9WER8
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4WSU_1_k12
0
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753
Q6WY08
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6OCH_2_k12
0
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8117
Q6DQW3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7ASB_1_k12
0
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s669
A3MU81
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7MMK_2_k12
1
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753
O94925
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3T73_1_k12
0
-4
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90655273
Q6P9V9
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OS(O)(O)CCN1CCOCC1
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7E4Y_2_k12
2
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753
D0VWQ1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4YCS_1_k12
0
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753
P0DOX7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DVQLVESGGGLVKPGGSLRLSCVASGFTFSNSEMHWVRQAPGKGLEWVSVISESGETTHYADSVKGRFTISRDNANNLLLLQMNSLRADDTAVYYCTRYNWNNRVYALDSWGQGVVVTVSSASTKGPSVFPLAPSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKEIVLTQSPATLSLSPGEGASLSCRASQTVIGSLAWYQQKPGQAPRLLIYGASSRATGIPDRFSGSGSGTDFTLTISSLEPEDFAVYYCQQYGNWPLTFGPGTR...
8GB8_1_k12
0
-4.7
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11558357
P39086
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3FV2_2_k12
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s118
P51570
[C@H1][Branch1][=C][CH2][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][Branch1][=N][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][OH0][H]
O[C@@H](CNC1CCCCC1)CS(O)(O)O
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7A3Q_1_k12
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679
P47811
[OH0][=S@@][Branch1][C][CH3][CH3]
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5R9K_2_k12
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98715666
O26232
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3QMR_1_k12
1
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s609
P33247
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)C2NCN1
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5KLY_2_k12
1
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1567
Q460N3
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNAAKSRWYNQTPNRAKRVITTFRTGTWDAYK
1C6A_1_k12
0
-1.7
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323
P84155
[CH0][=Branch1][C][=OH0][CH1][=CH1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][Ring1][O]
O=c1ccc2ccccc2o1
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1Z10_1_k12
2
-6.7
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174
P42330
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdPdHdAdFaKdPaGaDfLwVwFqAfKdMdKpGpYdPaHrWfPtAwRtIfDhDdIaAdDvGpAhVdKdPaPpPpNqKwYtPwIiFqFtFaGqTvHrEdTtAdFtLdGhPpKvDgLtFgPgYcDvKvScKcDvKpYrGvKdPdNdKpRdKhGrFrNvEsGrLsWcEcIvQvNpNpPvHpAdSdYpSd
MPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS
7HHJ_1_k12
0
-2.6
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176
B0K2C2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
SdEqTcAlWqCdLdDfGqFwEdRfPdTpGpVqNpPpVqIdKfPfLdPqTfKwFdYqCaPqMlRvEnDdSiVfAsWfEaEhSfDfTwFfNqPwAaAwTdIdYdDpGqKwIiVwViMwYiRwAgEfDgNvSpAdQaGaIvGqSpRtTaStRfLtGwYiAwTtSdTnDpGlIrHhFtEdRtDdTsKdPtAqFgYwPaAhKpDdNpQcAnEqNqEaCpPpGhGiTwEaDnPwRyIwAfMaTaEpDvGqTkYiVkLiLwYtTwQrWhNrRpKqVaPtRaLtAwViAwTiSdKnDhLsKrHdWiTdKtFpGgPgAqFaEcKpAaYp...
SETAWCLDGFERPTGVNPVIKPLPTKFYCPMREDSVAWEESDTFNPAATIYDGKIVVMYRAEDNSAQGIGSRTSRLGYATSTDGIHFERDTKPAFYPAKDNQAENECPGGTEDPRIAMTEDGTYVLLYTQWNRKVPRLAVATSKDLKHWTKFGPAFEKAYNGKFKDEATKSASLVTTLKGDKQVIAKVNGKYFMYWGEKNVYAATSDNLIDWDPLLDENGELLKLFSPRSGYFDSQLTECGPPAILTKDGIVLLYNGKNEPGEKGDTAYPANSYCAGQALFDVNNPTKLIGRLDKPFLQPTDDFEKSGQYPAGTVFVEGL...
3TAW_2_k12
0
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s625
P22629
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NC1=C2C(c3ccc(NC(=O)NCc4ccccc4)cc3)=CN(C3CCCC3)C2NCN1
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3VRZ_1_k12
1
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62551
P08168
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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2J0R_1_k12
0
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162884050
Q8DIF8
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5GTI_1_k12
1
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s17
P83793
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OCCN1CCN(CCS(O)(O)O)CC1
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3RF7_2_k12
0
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s372
Q22000
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CNC(=O)C1=CC(O[C@@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)=C(N)NC1
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6DKI_1_k12
1
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79718
Q8Y775
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OCCOCCOCCOCCOCCOCCOCCO
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6DVX_3_k12
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753
Q9C0B1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2XJU_2_k12
0
-2.7
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753
P28845
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7FCA_1_k12
0
-3.8
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753
Q9BZX2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GEPFLIGVSGGTASGKSSVCAKIVQLLGQNDYRQKQVVILSQDSFYRVLTSEQKAKALKGQFNFDHPDAFDNELILKTLKEITEGKTVQIPVYDFVSHSRKEETVTVYPADVVLFEGILAFYSQEVRDLFQMKLFVDTDADTRLSRRVLRDISERGRDLEQILSQYITFVKPAFEEFCLPTKKYADVIIPRGADNLVAINLIVQHIQDILNGEPFLIGVSGGTASGKSSVCAKIVQLLGQNEVDYRQKQVVILSQDSFYRVLTSEQKAKALKGQFNFDHPDAFDNELILKTLKEITEGKTVQIPVYDFVSHSRKEETVTV...
6PWZ_1_k12
0
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s299
Q16539
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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1B8V_1_k12
1
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7478
Q8GC87
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][N]
COc1ccc(C(=O)O)cc1
SdLvLvEvFlGqKvMlIlLcElElTaGvKdLgAcIvPqSqYfScSqYfGaCqYqCgGvWhGhGdKfGaTdPqKpDdAqTlDsRvClCrFvVvHlDvCvClYvGvNvLcPpDpCaNdPlKnSpDdRdYfKdYwKdRqVdNpGnAqIiVgCtEdKdGdTpSvCsErNsRsIsCvEvCsDsKsAsAsAsIvCsFcRnQvNpLvNvTpYrSdKpKvYrMgLnYpPdDnFvLnCgKdGhEhLdKdCd
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC
1SV3_1_k12
2
-6.2
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[0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
92142
P12497
[CH0][=Branch1][C][=OH0][NH0][Branch2][Ring1][C][C@@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH2][CH2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][S][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1
VdLpAfPdGwAfSfIfFkRaCfRpQvCpGgQfTtIwSgRtRpDvWfLfLdPqMdGvGhDrHqEwHdVwVdFdNdPpAvGgMdIiFfRgVwWgCkFgSaLdAiQdGqLwRdLwIdGdAdPwSaGpEpFpSdWpFhKpGqYwDtWwTtIfAiLaCrGnQpCpGrShHgLfGfWiHwYiEaGrGhSvQpPpQrTiFiFtGiLgIgKvDvRrLiAdEgGtPtAdDd
VLAPGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAD
6R18_1_k12
1
-9.2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
90655273
P70715
[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
QdIkNkRwQfYwQfLqAaQaRqPdSdGpLdPfGaRpDrTrFtSdFiVdEiTdPdLdGdEdPaAdEaGlQkIfLkVwKfNfEfYkLwSfLqDdPlAcMlRnGlWlMsNdDcAdRdSdYpIdPhPhVgGdIhGvEdVfMrRwAiLwGtVkGtKaVtLcVdSdKnHhPpGvFdQdAgGgDwYiVkNiGdArLqGgVlQmDrYmFrImGdErPcKvGlFmYdKtVdDdPcSvRlAdPpLrPcRcYcLcSfAcLvGhMqTlGvMlTcAlYvFcAlLcLcDvVqGqQvPaKaNaGaEaTeVeVeIeSeGvAcAlGaArVnGnSvVn...
QINRQYQLAQRPSGLPGRDTFSFVETPLGEPAEGQILVKNEYLSLDPAMRGWMNDARSYIPPVGIGEVMRALGVGKVLVSKHPGFQAGDYVNGALGVQDYFIGEPKGFYKVDPSRAPLPRYLSALGMTGMTAYFALLDVGQPKNGETVVISGAAGAVGSVAGQIARLKGCRVVGIAGGAEKCRFLVEELGFDGAIDYKNEDLAAGLKRECPKGIDVFFDNVGGEILDTVLTRIAFKARIVLCGAISQGPANYLSLLVNRARMEGMVVMDYAQRFPEGLKEMATWLAEGKLQSREDIVEGLETFPETLLKLFSGENFGKLV...
4B7C_1_k12
0
-4.8
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444205
P01903
[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
KdEdEdHkVdIkIdQwAdEkFaYaLdNpPpDvQgSdGiEwFtMfFiDdFiDrGqDdEtIqFwHiVaDdMlAvKvKlEdTiVgWgRpLdEpEvFsGvRvFvAdSdFdErAsQvGvAvLvAvNvIsAvVvDnKvAvNvLvEvIvMvTcKvRvSvNvYnTdPdIdTdNwVdPaPwEdVwTdVkLdTwNpSdPdVaEdLaRqEdPkNtVkLiIkCiFkItDdKdFtTdPdPqVdVkNdVkTfWkLaRkNvGhKhPtVdTdTpGpVkSdEkTdVgFwLtPaRdEpDvHrLhFtRmKiFmHiYmLgPmFdLrPaSdTqEpDiVwYm...
KEEHVIIQAEFYLNPDQSGEFMFDFDGDEIFHVDMAKKETVWRLEEFGRFASFEAQGALANIAVDKANLEIMTKRSNYTPITNVPPEVTVLTNSPVELREPNVLICFIDKFTPPVVNVTWLRNGKPVTTGVSETVFLPREDHLFRKFHYLPFLPSTEDVYDCRVEHWGLDEPLLKHWEFDDTRPRFLEQVKHECHFFNGTERVRFLDRYFYHQEEYVRFDSDVGEYRAVTELGRPDAEYWNSQKDLLEQKRAAVDTYCRHNYGVGESFTVQRRVYPEVTVYPAKTVCSVNGFYPGSIEVRWFRNGQEEKTGVVSTGLIQN...
6V1A_2_k12
0
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CCOCCOCCOCC
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6SS8_4_k12
0
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3777159
A0LNN5
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[NH3+]C(CO)(CO)CO
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5QEU_2_k12
0
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s922
P03367
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CNC1N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@H]2O1
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1HKM_1_k12
2
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444205
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3PQR_1_k12
0
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s26
P15121
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2NVC_1_k12
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s201
A7GRM0
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4AP9_1_k12
2
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s17
P11609
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OCCN1CCN(CCS(O)(O)O)CC1
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4F8J_3_k12
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s760
Q8DIF8
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4FBY_4_k12
2
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447053
Q9Y5F6
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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QLRYSVVEESEPGTLVGNVAQDLGLKGTDLLSRRLRLGSEENGRYFSLSLVSGALAVSQKIDRESLCGASTSCLLPVQVVTEHPLELTRVEVEILDLNDNSPSFATPDREMRISESAAPGARFPLDSAQDPDVGTNTVSFYTLSPNSHFSLHVKTLKDGKLFPELVLEQQLDRETQARHQLVLTAVDGGTPARSGTSLISVIVLDVNDNAPTFQSSVLRVGLPENTPPGTLLLRLNATDPDEGTNGQLDYSFGDHTSETVKNLFGLDPSSGAIHVLGPVDFEESNFYEIHARARDQGQPAMEGHCVIQVDV
4ZPO_4_k12
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s69
Q4L3L8
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6NKZ_1_k12
2
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311
Q9HKI3
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3S1W_2_k12
2
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439709
Q96LA8
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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8FYZ_5_k12
0
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s130
P21633
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NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@@H](N)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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RTILVTGGAGYIGSHTVLQLLQQGFRVVVVDNLDNASEAALARVAELAGHDGANLVFHKVDLRDRHALVDIFSSHRFEAVIHFAGLKAVGESVHKPLLYYDNNLVGTITLLEVMAANGCKKLVFSSSATVYGWPKEVPCTEEFPLCATNPYGRTKLVIEDICRDVHRSDPDWKIILLRYFNPVGAHPSGYIGENNLMPYVQQVAVGRLPHLTVYGTDYSTKDGTGVRDYIHVVDLADGHIAALRKLYEDSDKIGCEVYNLGTGKGTSVLEMVAAFEKASGKKIPLVFAGRRPGDAEIVYAATAKAEKELKWKAKYGIEEM...
7XPQ_1_k12
1
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6925900
P09889
[C@@H1][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH2][CH2][CH0][=CH0][Ring1][#C][CH1][=CH1][SH0][Ring1][Branch1]
COc1ccc([C@@H]2NCCc3sccc32)cc1
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7U3F_2_k12
1
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445184
P01008
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2GD4_5_k12
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753
P04936
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5FX5_2_k12
0
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174
Q6P9V9
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4TYZ_1_k12
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s129
Q8N884
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5QCJ_1_k12
1
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5288834
P19549
[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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3DD1_3_k12
0
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753
P13716
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4REV_1_k12
0
-3
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243
O67610
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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MRLETIFGLRGRTALVTGSSRGIGAAIAEGLAGAGAHVILHGVKPGSTAAVQQRIIASGGTAQELAGDLSEAGAGTDLIERAEAIAPVDILVINASAQINATLSALTPNDLAFQLAVNLGSTVDMLQSALPKMVARKWGRVVSIGSINQLRPKSVVTAYAATKAAQHNLIQSQARDFAGDNVLLNTLAPGLVDTDRNADRRAQDPEGWDEYVRTLNWMGRAGRPEEMVGAALFLASEACSFMTGETIFLTGGY
4IMR_2_k12
2
-5.2
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s589
Q6P9V9
[OH0][=CH0][CH0][Branch2][Ring1][Ring1][CH0][=Branch1][#C][=N+1][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][CH3][CH3][=CH0][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][Ring2][Ring1][#Branch2]
COc1ccccc1[NH+]=C(C)C1=C(O)C[C@H](c2ccccc2)CC1=O
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
6FKL_2_k12
1
-10.8
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8172
P18858
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6FBR_2_k12
0
-3.1
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177
Q4WW81
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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4QU8_2_k12
0
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s915
P44501
[CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH2][Ring1][Branch2][=CH0][Branch2][Ring1][S][CH0][Branch2][Ring1][O][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][CH3][C@H1][Ring1][#Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][H][...
CNC(=O)[C@H]1C(NC(=O)C2=C(NC3=CNCNC3)NC=C(C3CC3)N2)=CNN1C
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5SE5_1_k12
1
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444205
P01857
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2QL1_1_k12
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72940
Q9KD39
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CC1=CC(=O)O[C@@H]2C[C@@H](CC[C@H](C)C=CCC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
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8BJJ_4_k12
1
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174
Q9L1E4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6WQP_1_k12
0
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13425698
P17117
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH2][CH0][Ring1][Branch2][=OH0]
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7NIY_1_k12
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753
P00396
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6PCC_3_k12
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174
P0ADE9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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1VLY_1_k12
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753
Q9Y253
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7M7N_1_k12
0
-2.9
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s183
P51857
[C@H1][Branch1][Ring1][OH0][H][Branch2][Ring2][=N][CH2][NH0][C@H1][Branch1][P][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][NH0][Branch1][#C][CH2][CH0][=CH1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][Ring1][=Branch2][CH2][CH2][Ring2][Ring1][Branch2][CH2][C@@H1...
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
1C70_1_k12
1
-11.9
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1567
P59071
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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ALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEV...
3OHS_1_k12
0
-2.8
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8172
Q6PDQ2
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6Q3M_1_k12
0
-3.5
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122250
P07902
[C@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][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][Ring2][Ring1][Branch1]
O=P(O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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5IN3_2_k12
2
-6.3
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8172
P31013
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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2VLH_1_k12
0
-3.2
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174
C3LNL5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SHMCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEARKTKKKHMCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEAR
3G99_1_k12
0
-2.3
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8200
Q8NW51
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3P7X_1_k12
0
-3.5
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25134251
Q6PJP8
[CH2][CH2][NH0][Branch1][=N][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH2][C@@H1][Branch1][=N][CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][CH2][SH0][H][=OH0][NH0][Ring2][Ring1][=Branch1][H]
O=C(NCCS)[C@@H]1CN(Cc2ccc(F)cc2)CCN1
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EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGCTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDDCYKFAISQSSTGTVMGAVIME...
2ZJJ_1_k12
1
-7.4
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753
C7C422
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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STAADLLRQGAACSVLYLTSVETESLTGPQAVARASSAALSCSTPAVVHFKVSAQGITLTDNQRKLFFRRHYPVNSITFSSTDPQDRRWTNPDGTTSKIFGFVAKKPGSPWENVCHLFAELDPDQPAGAIVTFITKVMLG
3HQC_2_k12
0
-2.6
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444205
Q9Y697
[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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FRAIIESPEGAGHVGYQYRRNTGSTMRMVSDVLDERVSLWDFHCDPSGNVIQPGPNVDSRQYLQAAIDYVSSNGGGTITIPAGYTWYLGSYGVGGIAGHSGIIQLRSNVNLNIEGRIHLSPFFDLKPFQVFVGFDNGDPASSGNLENCHIYGHGVVDFGGYEFGASSQLRNGVAFGRSYNCSVTGITFQNGDVTWAITLGWNGYGSNCYVRKCRFINLVNSSVNANHSTVYVNCPYSGVESCYFSMSSSFARNIACSVALHQHDTFYRGSTVNGYCRGAYVVMHAAEAAGAGSYAYNMQVENNIAVIYGQFVILGSDVTA...
4XLE_3_k12
2
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s593
A7B555
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5SPQ_1_k12
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P08709
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
5PAV_1_k12
0
-3.2
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679
Q8FVS7
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5VCY_3_k12
0
-2.4
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