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
s870
Q9HTJ1
[CH3][CH0][=CH0][Branch1][S][SH0][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][SH0][C@H1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring2][Ring1][N][Ring1][=C]
CC1=C(Sc2cccc3ccccc23)S[C@H]2NC(N)NC(N)=C12
VdGaSaLeNeCeIeVaAeVaSeQpNvMqGfIaGaKaNpGlDeLgPlWdPdPdLdRvNvEvFvRvYlFvQlRcMvTqTqTdSfSpVdEpGqKaQgNaLeVeIeMeGeKpKsTvWvFvSsIdPpEpKvNcRaPpLvKpGnRyIqNyLeVyLeSdRdEpLdKpEfPdPpQvGrAhHhFgLySdRpSdLpDvDvAvLvKvLvTcEvQdPpEvLnAvNpKrVhDdMyVyWyIyVhGdGdSaSvVnYqKvEvAvMqNvHdPaGaHkLyKkLyFkVyTkRyIfMyQhDdFgEdShDdTgFgFhPdEdIdDdLcEvKfYkKpLwLdPp...
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
5HVB_2_k12
1
-9.3
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s534
O58965
[C@@H1][Branch1][Ring2][CH2][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][H][NH0][Branch1][C][H][CH2][Ring1][S][C@H1][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0]...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O)CN2
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ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITHTGASGNNFVECT
3BU4_1_k12
1
-7.8
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8117
P44849
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
TdKaVdKaYlPpDpGpFqRvSvWfYdHwVqKdSkMdVaIdQdPpGpHdPpLpEvNvPvFqGhGaIiHkHiVkYgAwNhApEqAlIcQcGlLqRvGvGhNnYrPdDqGqAtVkLiVkViDwLgFfDhYwQdEdDdNpHnAdLtVhEgGdKqRtKaLkImGkVmMwEgRaDaAcKpRvFlSvAvTlGqGrWtGfYiEwGmFaGgEsGsKdPrDpKrRiLdVdTdDpGrGcQcGvCvFsGvCvHlAvAvQvKvEvSsQsYsVdFdSgRhLgRdDd
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7ZQZ_2_k12
0
-3.4
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s690
Q6GI75
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=CH...
NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)[C@H]2NCN1
NdLaEaNvKaTeYeVeIeMeGdIqAqNaKpRaSaIlAsFvGlVlAvKqVlLcDlQvLvGhAyKaLyVaFyTeYdRaKdEvRnSsRvKvErLvEvKvLsLcEvQvLgNdQhPpEdAhHhLyYaQyIaDdVlQlSdDlEvEsVlIqNvGvFlEvQvIcGcKvDpVpGnNaIhDaGeVyYeHaSrIwAfFdAaNaMlEvDqLqRaGpRdFlSvEpTdSdRpEvGrFlLvLrArQlDrItSlSaYvSsLvTvIsVnAcHvErAnKlKvLrMcPqEqGeGhSeIyVeAyTeTaYaLcGlGlEvFdApVdQhNrYrNrVsMnGnVv...
NLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK
4BNI_2_k12
1
-11.6
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679
Q92835
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5RXG_1_k12
0
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753
P00760
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4O8E_3_k12
0
-3.3
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s905
P17612
[CH1][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH0][Branch2][Ring1][Ring1][NH0][Branch1][#C][CH1][CH1][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][NH0][Ring1][#Branch1][H][H][NH0][Branch1][C][H][CH1][Branch2][Ring1][=Branch2][SH0][CH0][=CH1][CH1][=CH0][Branch1][=C][NH0][Branch1][...
CC1=CC(NC2=CC(N3CCN(C)CC3)NC(Sc3ccc(NC(=O)C4CC4)cc3)N2)NN1
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AAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIRTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRIQQAVNFPFLVKLEFSFKDNSNLYMVLEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKSNF...
3AMB_1_k12
1
-9.3
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6665
P52699
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][CH2][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][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]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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DERETWSGKVDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYGIMLAVGGIPLFYMELALGQHNRKGAITCWGRLVPLFKGIGYAVVLIAFYVDFYYNVIIAWSLRFFFASFTNSLPWTSCNNIWNTPNCRPFEGHVEGFQSAASEYFNRYILELNRSEGIHDLGAIKWDMALCLLIVYLICYFSLWKGISTSGKVVWFTALFPYAVLLILLIRGLTLPGSFLGIQYYLTPNFSAIYKAEVWVDAATQVFFSLGPGFGVLLAYASYNKYHNNVYKDALLTSFINSATSFIAGFVIFSVLGYMAHTLGVRIEDVATEG...
4XP9_6_k12
1
-7.6
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7469
Q7JK39
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][CH1][=CH1][Ring1][O]
CC(=O)c1ccc(O)cc1
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ALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEV...
2O48_2_k12
2
-5.4
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10220266
P30656
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6UGP_2_k12
0
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s82
Q8N6T7
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3ZG6_2_k12
1
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679
O16025
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3OIM_2_k12
0
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753
P52895
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SVDDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYP...
4XO6_4_k12
0
-2.8
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s74
Q6AXV9
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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APSRANTKVIVVGGGGTIGSSTALHLVRSGYTPSNVTVLDAYPIPSSQSAGNDLNKIMDADADPAADAARQMWNEDELFKKFFHNTGRLDCCHGEKDIADCKKRYQNLVDWGLDATVEWLDSEDEILKRMPQLTRDQIKGWKAIFSKDGGWLAAAKAIKAIGEYLRDQGVRFGFYGAGSFKQPLLAEGVCIGVETVDGTRYYADKVVLAAGAWSPTLVELQEQCVSKAWVYGHIQLTPEEAARYKNSPVVYNGDVGFFFEPNEHGIIKVCDEFPGFTRFKMHQPFGAKAPKRISVPRSHAKHPTDTIPDASIVRIRRAIA...
8BMU_3_k12
1
-10.8
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8003
A2AT37
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH3]
CCCCC
SdDvSvAvIvNvVvMvKvWvKvTvVvSvTvIvFvLvVvVvVvLvYvLvIvIvGvAvTvVvFvKcAvLvEvQvPvQvEvIvSvQvRvTvTvIvVvIvQvRvEvKvFvLcRvAvHcPvCvVdSdDpQvEvLvDvEvLvIvQvQvIvVvAvAcIqNvApGqSvHcWdDdLpGvSnSvFvFvFcAlGvTcVqIqTvTlIlGcFlGpNnIdSqPdRdTdEpGvGsKvIvFvCsIvIvYsAnLvLvGrIvPvLvFvGvFvLlLlAvGvVlGlDvQvLvGvTvIvFvGvKvGvIvAvKvVvEvDvTvFvIpKpWdNpVdSdQpTdKc...
SDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWNVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDIEYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANVDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTT...
6W87_4_k12
0
-3.4
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174
P00766
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdKfTlLvIvElIlKvQcTlPlDvGlIlIvKlAlDvKvVlFlNvKvVcKlDvKpIdSaLdPdNqRqIeLeYeLeGeCaGdSlSsHqFlLlSlKvLlLvAqMlVvTsNvMvHlGpGgLhGyIdAtLdPyClSvEcFlLvYpSpKvEvTvYdPpIrGpEdVhEqLeAyVeGyIeSdRqSaGlEeTfTaEsIsLlLnAsLvEvKvIdNdVhKaKyLeGyIeTyTqRdEdShSpLnTcRvMsChDpYySyLrVrVrPnAsIdEdElSfVlVqMdTaHsSsFsTlSsFsYlFsAnYvLvQqLsLsRcYsSnYsGvLhPdPgLfNd...
MKTLIEIKQTPDGIIKADKVFNKVKDKISLPNRILYLGCGSSHFLSKLLAMVTNMHGGLGIALPCSEFLYSKETYPIGEVELAVGISRSGETTEILLALEKINVKKLGITTRESSLTRMCDYSLVVPAIEESVVMTHSFTSFYFAYLQLLRYSYGLPPLNAGEISKATEKSLEYERYIREIVESFDFQNIIFLGSGLLYPVALEASLKMKEMSIFWSEAYPTFEVRHGFKAIADEKTLVVLMVEEPFEWHEKLVKEFKNQGAKVLVISNSPQDLGQDYSIELPRLSKDANPIPYLPIVQLLSYYKAVSRGLNPDNPRFLD...
2E5F_1_k12
0
-2.2
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s700
P04062
[CH2][C@H1][Branch1][O][NH0][Branch1][#Branch1][C@@H1][Branch1][C][CH3][OH0][H][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Ring1]
C[C@@H](O)N[C@H]1CO[C@H](CO)[C@H](O)[C@@H]1O
GdKaAwFwDwDqGdAfFaTpGaIfRfEkIwNkLwSkYaNdKqEvTaAaItGfDkFiQwVtVqYaDhLhNpGhSdPtYrVtGgQdNiHdKgSeFpIdTdGpFiTdPmVdKmIgSgLaDpFpPpSvEkYaIwMfEkVkSkGfYaTwGaNdVdSpGrYaVtVaVtRaSfLiTwFtKdTiNpKpKgTiYrGdPrYdGyVdTrSdGhThPmFdNmLdPgIdEpNdGwLhIfVgGiFkKiGaSgIhGyYnWhLgDrYdFmSdMtYdLtSgLd
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHKSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
5J50_4_k12
2
-5.2
[0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,1,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0]
[0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,1,0,0,0,0,0,0,0]
174
P48960
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4JF0_2_k12
0
-3
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444205
P02699
[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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LVVTPPGPELVLNVSSTFVLTCSGSAPVVWERMSQEPPQEMAKAQDGTFSSVLTLTNLTGLDTGEYFCTHNDDERKRLYIFVPDPTVGFLPNDAEELFIFLTEITEITIPCRVTDPQLVVTLHEKKGDVALPVPYDHQRGFSGIFEDRSYICKTTIGDREVDSDAYYVYRLQVSSINVSVNAVQTVVRQGENITLMCIVIGNEVVNFEWTYPRKESGRLVEPVTDFLLDMPYHIRSILHIPSAELEDSGTYTCNVTESVNDHQDEKAINITVVE
3MJG_2_k12
0
-3.3
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70931
Q03111
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOC
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5LGR_4_k12
0
-3
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s732
P16201
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O=C(O)[C@@H]1OC[C@H](OS(O)(O)O)[C@@H](O)[C@@H]1O
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4AK2_1_k12
2
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86583036
P00431
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CCCCCCCCCOC(=O)[C@H](O)CO
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4RYR_1_k12
0
-3.7
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s1097
P27250
[C@@H1][Branch1][O][OH0][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][=Branch2]
CCCCC=CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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5KC0_1_k12
0
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6989207
P24941
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5A6O_1_k12
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224665
P0DOX5
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s651
P30968
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8200
Q7N562
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4FAK_2_k12
0
-3.4
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191888
P0DOX5
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CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)cccc12
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2XSI_2_k12
1
-8.5
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753
Q99046
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AIGPVADLKIVNANIQPDGFTRPAVLAGGTFPGPLIKGNKGDNFQLNVIDELENEDMLKSTSIHWHGFFQHGTNWADGPAFVNQCPITTGHSFLYNFHVPDQAGTFWYHSHLSTQYCDGLRGPMVVYDPHDPLKQLYDVDDESTVMTLADWYHTLARQEPPGPVTPDSTLINGLGRAPGQTTPSELAVLTVKRGTRYRIRLINISCEPNYHYSIDNHDLTVIEADGVSTQSLTVSSLTIFAGQRYSFILNANQPVGNYWIRAQPNDAADVTFNGGINSAILRYEGAPVAEPNTTAGPDNTPLLEVNIRPFVFTPVPGQPH...
5EHF_2_k12
0
-3.8
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146027009
P00918
[CH1][=CH1][CH0][Branch2][Ring1][Ring1][NH0][Branch1][#C][CH0][Branch1][O][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][OH0][H][=OH0][H][=CH1][CH1][=CH0][Ring2][Ring1][C][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H]
NS(=O)(=O)c1ccc(NC(=O)NCCCCO)cc1
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6OUF_2_k12
2
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174
P23847
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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THETNALHFMFNQFSKDQKDLILQGDATTGTDGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIKSPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDANADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLKSNEIPDI
6XT6_1_k12
0
-2.3
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s419
P29477
[CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][=C][OH0][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH1][Ring1][#Branch1][CH3][CH1][=CH0][Branch1][C][FH0][CH0][Branch1][Ring1][CH2][CH3][=CH1][Ring2][Ring1][Ring2]
CCc1cc(O)c(OC2=CC=CNC2C)cc1F
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5I9M_1_k12
1
-7.9
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108220
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4XPF_2_k12
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5QXV_1_k12
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176
P29473
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMD...
3NSE_3_k12
0
-3
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3776
P00698
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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2V8C_1_k12
0
-2.2
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753
Q9HAB8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DPVAEFPQPPGAARWAEVMARFAARLGAQGRRVVLVTSGGTKVPLEARPVRFLDNFSSGRRGATSAEAFLAAGYGVLFLYRARSAFPYAHRFPPQTWLSALRPSGPALSGLLSLEAEENALPGFAEALRSYQEAAAAGTFLVVEFTTLADYLHLLQAAAQALNPLGPSAMFYLAAAVSDFYVPVSEMPEHKIQSSGGPLQITMKMVPKLLSPLVKDWAPKAFIISFKLETDPAIVINRARKALEIYQHQVVVANILESRQSFVLIVTKDSETKLLLSEEEIEKGVEIEEKIVDNLQSRHTAFIGD
7EDZ_1_k12
0
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2093
A1R8Y2
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1BRX_1_k12
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447053
P08819
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1WHT_2_k12
0
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y3L_1_k12
0
-2.9
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s539
O02705
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CCN(CC)C1=CC2OC(O)=C(C(=O)NC=Cn3c(O)ccc3O)C=C2C=C1
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7RY1_1_k12
2
-6.9
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9543688
Q9H1K1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC
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MNMDWALFLTFLAACGAPATTGALLKPDEWYDNLNKPWWNPPRWVFPLAWTSLYFLMSLAAMRVAQLEGSGQALAFYAAQLAFNTLWTPVFFGMKRMATALAVVMVMWLFVAATMWAFFQLDTWAGVLFVPYLIWATATTGLNFEAMRLNWNRPEARNMDWALFLTFLAACGAPATTGALLKPDEWYDNLNKPWWNPPRWVFPLAWTSLYFLMSLAAMRVAQLEGSGQALAFYAAQLAFNTLWTPVFFGMKRMATALAVVMVMWLFVAATMWAFFQLDTWAGVLFVPYLIWATATTGLNFEAMRLNWNRPEARNMDWALF...
4UC1_3_k12
2
-5.9
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12389
Q59H18
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC
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7PN8_2_k12
2
-5.5
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s597
Q8RNT4
[C@H1][Branch2][Ring1][Ring1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][NH0][Branch1][C][H][H][Branch2][Ring1][Ring1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]...
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
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4G32_2_k12
1
-7.8
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12000813
Q2G1S8
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][#Branch2]
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1O
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4RGT_3_k12
0
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P9WFX5
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4OWO_2_k12
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5HEM_2_k12
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162884050
P0DTC1
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8IRG_7_k12
1
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90655273
Q96TU3
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OS(O)(O)CCN1CCOCC1
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4TV9_3_k12
0
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7QMA_1_k12
0
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44176350
P07395
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring1][S]
O=C(O)[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
KdFdKdNdSdTdYdSdRpSvSvVvDvVvLvYlTvFvAcNvCvSvGvLhDaLaIeFeGeLdNeAqLcLcRaTdApDvLrQaWgNdScSvNvAvQlLvLvLlDqYsCcSlSvKvGvYrNqIySaWyEeLyGdNaEqPlNlScFcLcKvKvApDvIdFhIdNaGlSlQsLvGlEvDnFlIvQvLvHlKvLsLcRcKvSgTpFnKnNvAhKaLyYeGdPdDnVhGeQqPcRdRpKsTsAlKrMrLlKlSnFnLcKqArGnGvEvVrIhDqSeVyTeWyHaHdYeYlLeNaGlRvTpAdTdRlEvDlFlLlNfPlDvVsLlDcIv...
KFKNSTYSRSSVDVLYTFANCSGLDLIFGLNALLRTADLQWNSSNAQLLLDYCSSKGYNISWELGNEPNSFLKKADIFINGSQLGEDFIQLHKLLRKSTFKNAKLYGPDVGQPRRKTAKMLKSFLKAGGEVIDSVTWHHYYLNGRTATREDFLNPDVLDIFISSVQKVFQVVESTRPGKKVWLGETSSAYGGGAPLLSDTFAAGFMWLDKLGLSARMGIEVVMRQVFFGAGNYHLVDENFDPLPDYWLSLLFKKLVGTKVLMASVQGSKRRKLRVYLHCTNTDNPRYKEGDLTLYAINLHNVTKYLRLPYPFSNKQVDKY...
5E9B_1_k12
2
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1032
Q9T0N8
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][CH3][OH0][H]
CCC(=O)O
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SHMTTSIDPTTPLTYNPVIDALVGSWRQIIDADYSADDTRLPDLAVLARSTARAVAAAVPRPLAEISAPDAPDERGELVLLEKVIQEVADREYTPLSPEGPSVGDLVLVTEKIYNSDREEIGADTGRLRIIRKDPETGHHFTVSLVTSTVQGNKLFAFGYTEMEAQLAGGRTTIQVACWDGPWAGMSGTLSWVINSMTAAESRYELRRSIDPTTPLTYNPVIDALVGSWRQIIDADYSADDTRLPDLAVLARSTARAVAAAVPRPLAEISAPDAPDERGELVLLEKVIQEVADREYTPLSPEGPSVGDLVLVTEKIYNSD...
6NNW_1_k12
0
-3.7
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s215
Q8P9V9
[NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH0][Ring1][#Branch2][NH0][Branch1][C][H][CH1][Ring1][#C][CH2][CH2][CH2][OH0][H]
OCCCC1Nc2ccc(C(F)(F)F)cc2N1
MdKlWdDpYdDwLaRdCfGdEvYdTtLhNrLlNpEqKfTfLaIeMeGaIeLdNeVfTdPdDdSpFpSdDlGaGlSdYcNvErVlDvAvArVqRvHlAlKvEvMlRvDvEqGhAhHqIeIyDeIyGeGyEqScTdRpPpGrFnAdKdVdSdVvEvEsErIcKrRhVqVlPnMnIlQlAvVnSvKvErVpKpLhPaIySeIyDeTeYqKdAqEvVnArKlQsAsIvEvAsGpAhHgIeIyNeDyIqWqGlAcKpAvEpPlKcInAlElVsAcAqHvYvDqVgPaIyIeLgMeHqNaRdDpNaMlNdYdRpNdLlMvAvDvMl...
MKWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKEMRDEGAHIIDIGGESTRPGFAKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGK
4NIR_1_k12
0
-4.4
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P0DTC1
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P0AEX9
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4G8T_2_k12
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18068
P9WN67
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7YST_3_k12
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445184
Q9H244
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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753
Q9FD71
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7EMR_3_k12
0
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225936
O28429
[CH3][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][OH0][H]
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7B95_1_k12
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174
Q59771
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8DGE_1_k12
0
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162884050
Q8DIF8
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8F4C_1_k12
1
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s269
P02872
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VKLFRASEPILSVLMWGVNHTINELSNVPVPVMLMPDDFKAYSKIKVDNHLFNKENLPSRFKFKEYCPMVFRNLRERFGIDDQDYQNSVTRSAPINRFLTTYDRRFVIKTVSSEDVAEMHNILKKYHQFIVECHGNTLLPQFLGMYRLTVDGVETYMVVTRDVFSHRLTVHRKYDLKGSTVAREASDKEKAKDLPTFKDNDFLNEGQKLHVGEESKKNFLEKLKRDVEFLAQLKIMDYSLLVGIHDVDRAEQEEMEVEERAPGEFDPSVDVYAMKSHESSPKKEVYFMAIIDILTPYVNPEQYSKRFNEFMSNILT
7EM6_2_k12
2
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753
P00720
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MERKISRIHLVSEPSITHFLQVSWEKTLESGFVITLTDGHSAWTGTVSESEISQEADDMAMEKGKYVGELRKALLSGAGPADVYTFNFSKESCYFFFEKNLKDVSFRLGSFNLEKVENPAEVIRELICYCLDTIAENQAKNEHLQKENERLLRDWNDVQGRFEKCVSAKEALETDLYKRFILVLNEKKTKIRSLHNKLLNAAQEREKDIKQEG
6ABO_1_k12
0
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42628067
P9WHM7
[CH1][=CH1][CH1][=CH0][Branch2][Ring1][=Branch1][NH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH0][Ring2][Ring1][Branch1][CH1][Branch1][Ring1][OH0][H][CH2][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C(=O)CC(O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
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EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD
3EB1_1_k12
1
-7.6
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s215
P58154
[C@H1][OH0][CH1][Branch1][C][CH3][NH0][Branch1][C][H][C@@H1][Ring1][#Branch1][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC1N[C@H]2[C@H](O1)O[C@H](CO)[C@@H](O)[C@@H]2O
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2WZH_2_k12
1
-7.7
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s642
Q9Y251
[C@H1][C@@H1][Branch2][Ring1][=Branch1][NH0][Ring1][Ring1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][NH1][NH0][Branch1][C][H][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring2][Ring1][O][CH0][=Branch1][C][=OH0][OH0][H]
NNNCCCCCCCCN1[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)[C@@H]21
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KFKNSTYSRSSVDVLYTFANCSGLDLIFGLNALLRTADLQWNSSNAQLLLDYCSSKGYNISWELGNEPNSFLKKADIFINGSQLGEDFIQLHKLLRKSTFKNAKLYGPDVGQPRRKTAKMLKSFLKAGGEVIDSVTWHHYYLNGRTATREDFLNPDVLDIFISSVQKVFQVVESTRPGKKVWLGQTSSAYGGGAPLLSDTFAAGFMWLDKLGLSARMGIEVVMRQVFFGAGNYHLVDENFDPLPDYWLSLLFKKLVGTKVLMASVQGSKRRKLRVYLHCTNTDNPRYKEGDLTLYAINLHNVTKYLRLPYPFSNKQVDKY...
5L9Z_2_k12
1
-7.5
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s690
P36897
[CH0][Branch2][Ring1][Ring1][OH0][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH1][=CH1][Ring1][=Branch2][=CH1][CH2][NH0][Branch1][C][H][CH0][Branch2][Ring1][O][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][R...
CC1=C(OC2=CCNC(Nc3ccc(S(N)(=O)=O)cc3)=C2)C=CC(C)N1
GdGdTqIpApRvTqIkVdLfQdEaSfIpGaKqGdRpFaGfEtVwWtRwGiKaWhRpGrEaEiVkAiVkKgIkFhSfSpRvEcEvRlSlWlFvRlEqAqEvIvYlQpTfVqMpLlRdHdEpNqIaLwGaFwIdAdAwDdNwKdDdNpGpTpWgTiQiLtWmLtVmStDhYdHaEpHcGaSfLlFvDsYvLlNqRvYaTfVaTaVlEvGlMlIlKqLaAlLlSsTnAlSvGqLlAlHsLqHqMdEwIaVdGdTpQsGtKgPfArIkAfHqRlDaLdKaSrKnNqIwLgVaKhKpNvGsThCiChIgAhDpLsGsLqAmVwRt...
GGTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLS
2WOU_1_k12
1
-9
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86287484
P49187
[CH2][Branch2][Branch1][#Branch1][CH2][NH0][Branch2][Ring1][Ring2][CH2][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][Ring1][N][NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][C@@H1][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][H][C...
CCCNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(CCC)cc1)C(C)C
PdQdIdTdLvWpQdRfPqLwVwTwIkKdIfGpGnQdLiKdEiAaLtLeDdTaGpAdDqDaTwVeLdEeEaMdSdLdPdGdRdWwKdPwKdMwIdGaGdIvGpGgFiIdKiVwRtQkYdDaQqItPwImEdItCpGnHdKiAdItGgTiVyLtVyGyPdTdPpTgNtVyIhGyRpNrLvLcTvQsIsGpCdTdLdNdFdPdQdIdTdLvWpQdRfPqLwVfTwIkKdIfGpGrQdLiKdEiAeLgLeDdTaGpAdDaDaTwVeLaEeEdMdSdLdPdGdRaWwKdPwKdMwIdGaGdIpGvGgFiIdKiVwRtQkYdDfQq...
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF
4COE_1_k12
1
-9.5
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[0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0...
174
P55245
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdYdPdTdVpSvErIaPdVaGlEaVkRdLwYaQdIqAdDdGfVkWiSkHiIwAdTwQdSdFdDpGrAdViYfPiSfNiGwLmIwVgRdDfGpDqEeLiLeLtIeDfTaAqWqGaAqKsNnTrAvAnLvLvAvEnIcEcKvQpIpGnLgPyVhTaReAyVeSfTfHaFqHdDrDrRgVqGhGnVvDvVvLcRvAvAvGnVhAqTyYeAySaPpSvTrRqRvLvAnEvVvEvGvNhEdIhPgTdHyShLdEpGqLaSqSdSaGqDtAwVdRdFdGrPqVkEiLkFhYrPlGaAfAfHlSaTrDrNgLiVwViYaVrPvSvAr...
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSEYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDR...
7UYD_1_k12
0
-3.4
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3777159
P24276
[C@@][Branch1][=Branch2][N@@+1][Branch1][C][H][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
[NH3+]C(CO)(CO)CO
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7AM1_2_k12
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8172
P29473
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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9GKZ_1_k12
0
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154417
P24397
[OH0][=CH0][Branch2][Ring1][Ring1][OH0][C@H1][CH2][C@@H1][NH0][Branch1][C][CH3][C@@H1][Branch1][Branch1][CH2][CH2][Ring1][=Branch1][CH2][Ring1][=Branch2][C@H1][Branch1][Ring2][CH2][OH0][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
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VSESFVAPLEKRAENDVPLGNDVPIIDLQQDHLVVVQQITKACQDFGLFQVINHGLPEKLMAETMDVCKEFFALPAEEKEKLQPKGEPAKFELPLEQKAKLYVEGEQAFLYWKDTLAHGCHPLDEELVNSWPEKPATYREVVAKYSVEVRKLTMRILDYICEGLGLKLGYFDNELSQIQMMLTNYYPPCPDPSSTLGSGGHYDGNLITLLQQNLPGLQQLIAKWIAVEPIPTAFVVNLGLTLKVITNEKFEGSIHRVVTNPTRDRVSIATFIGPDYSCTIEPAKELLSQDNPPLYKPYSYAEFGEIYLSDKSDYDAGVKP...
8CVE_3_k12
1
-8.5
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753
Q08638
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6KWE_1_k12
0
-2.4
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753
P46429
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGATSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLAAGVIGIAQ
6FOL_2_k12
0
-3.1
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s695
P01902
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH0][Branch1][#Branch2][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch1][H][NH0][Branch2][Ring1][Ring2][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][Ring1][#Branch2][CH2][NH0][Ring2][Ring1][=Branch2][H]
NC1NCN(Cc2cccc(C(F)(F)F)c2)C2=C1NCN2
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5SOR_1_k12
1
-8.2
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174
P9WGR1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5HSX_1_k12
0
-2.1
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s766
P10828
[NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH0][CH1][Branch2][Ring1][Branch2][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][#Branch2][CH0][Branch1][N][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][=OH0][CH1][=CH1][CH0][Branch1][#Branch2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][Ring2][Ring1]...
CC1=C2C=C(Oc3ccccc3)C=CC2C(O)=C(C(=O)NCC(=O)O)N1
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KPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPIKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFE
6KKB_1_k12
1
-12
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7NDM_1_k12
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1TM3_2_k12
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67818
P15121
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7FD7_1_k12
1
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s1061
P0C7B7
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5OIW_3_k12
1
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s582
P01870
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4PV1_4_k12
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753
Q9LZ06
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6VUS_2_k12
0
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s83
P10533
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ONc1c(O)[nH]c2c(Cl)c(Cl)ccc12
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4J9Z_2_k12
2
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6049
P08173
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5DSG_1_k12
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s969
O33830
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5OJN_1_k12
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8117
P0DOX7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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2XUZ_1_k12
0
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Q14145
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174
P24397
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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0
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753
O25560
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdKvNlDvIvKlAlAvEvMvKlEvRvYcLvKvElGqLaYqVeLeNeFeMaSaSaPpGpSlGqKvTlTvMlLlElNlLlAlDpFdKpDvFaKqFeCaVeVeEeGeDeLqQdTdNcRvDsAvDvRvLnRvKvKsGvVhShAyHdQyIdTrTpGnEpAdCqHwLdEtAqSvMsIvEvGvAvFvDvLvLcKvDvEvGcAsLsEnKrShDrFyLyIyIyEyNiVhGrNdLlVeCdPhSlSqYhNrLnGnAhAqMfNyIeVyLeLdSeVqPvEvGaDlDqKcVcLvKvYrPlTsMsFlMlCrAgDlAeVyIeIhSeKpAlDvMcVc...
SKNDIKAAEMKERYLKEGLYVLNFMSSPGSGKTTMLENLADFKDFKFCVVEGDLQTNRDADRLRKKGVSAHQITTGEACHLEASMIEGAFDLLKDEGALEKSDFLIIENVGNLVCPSSYNLGAAMNIVLLSVPEGDDKVLKYPTMFMCADAVIISKADMVEVFNFRVSQVKEDMQKLKPEAPIFLMSSKDPKSLEDFKNFLLEKKRENYQSTHSF
4LPS_1_k12
0
-3.7
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174
O54781
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdVdKdIqGqDdLdFpNpGnRfYwHhVfIqRaKwLpGaWdGdHpFqSwTtVkWtLwCtWqDgMpQpGvKgRdFiVkAiMkKiVkVgKdSdAdQpHlYsTvEvTlAvLvDvEvIvKvLlLlKvClVlRcEpSqDdPvSpDqPpNlKsDqMqVaVwQhLfIpDdDwFdKaIdSpIhHiVtCmMtViFtEhVdLfGaHaHfLqLvKvWlIcIvKvSvNvYlQfGaLaPdVlRlClVlKlSlIqIlRlQsVvLlQsGnLlDcYcLcHvSpKrCrKqIkIaHqTqDeIdKaPrErNqIkLtMkCgVaDdDpAcYvVvRvRvMvAr...
PVKIGDLFNGRYHVIRKLGWGHFSTVWLCWDMQGKRFVAMKVVKSAQHYTETALDEIKLLKCVRESDPSDPNKDMVVQLIDDFKISIHVCMVFEVLGHHLLKWIIKSNYQGLPVRCVKSIIRQVLQGLDYLHSKCKIIHTDIKPENILMCVDDAYVRRMAAELLVNPLDPRNADKIRVKIADLGNACWVHKHFTEDIQTRQYRSIEVLIGAGYSTPADIWSTACMAFELATGDYLFEPHSGEDYSRDEDHIAHIIELLGSIPRHFALSGKYSREFFNRRGELRHITKLKPWSLFDVLVEKYGWPHEDAAQFTDFLIPMLE...
7ZKX_2_k12
0
-2.6
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8003
P97438
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH3]
CCCCC
KdTvVvSvTvIvFvLvVvVvVvLvYvLvIvIvGvAvTvVvFvKcAvLvEpQvPvQvEvIvSvQvRvTvTvIvVvIvQvRvEvKvFvLcRvAvHcPvCvVqShDpQvEnLvDvEvLvIvQvQvIvVvAvAcDqNvApGvHaWpDpLpGvSrSvFvFvFvAlGlTlVlIlTlTlIlGcFlGvNsIdSaPdRdTdEpGvGrKvIvFcCsIvIvYsAnLvLpGsIvPvLvFvGvFvLvLlAvGvVlGlDvQvLvGvTvIvFvGvKvGvIlAvKvVvElDvTvFhKvIsRvIcIvSsTvIvIvFlIvLvFvGlCcVvLpFlVqAv...
KTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAADNAGHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTAN
6V3I_1_k12
0
-1.9
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753
P22557
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OCC(O)CO
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5MAZ_2_k12
0
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444205
Q04609
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4JZ0_1_k12
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8117
Q80J94
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5QT8_3_k12
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15600
P97438
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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6W87_7_k12
0
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