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
174
Q97RQ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AMRLVADSACDIKELRGMVFKAVPLTISTDNEEFCDDGQLDIHRMLDILEKHKGRSYTACPGIDAWLEAFGDDDEIFVVTITAGMSGTYNSAMAARAVYLEEHPQAKVRVIDSKSTGPQMRIILEQLQQMIEEGKKFEEIDGAIDAYMQKTRLFCSLKSLHNLAQNGRVSKVVASAAEVLGISVIGTASSHGTLEAIGKCRGDKKLLVKLQALLDDAGYEGGKLRICHVENEALADKIADMIKQAYGTTDVCVYKAGGLCSYYAERGGIILSCETK
3FDJ_3_k12
0
-3
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753
O29329
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6SNL_2_k12
0
-2.6
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5288834
Q57857
[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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2VUG_1_k12
0
-3.7
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5414
P60668
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CCCCCCCCOCCOCCOCCOCCO
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3PRN_1_k12
0
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6503
P0DOX5
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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5KVL_3_k12
0
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s846
P16928
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CCO[P@@](=O)(O)OC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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7KVY_3_k12
1
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s340
P24524
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CN(C)[C@@H]1C(O)C([C@@H](N)O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
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2UXO_1_k12
1
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119058
P06010
[CH0][Branch1][C][CH3][=CH0][Branch1][#C][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Ring2][Ring1][=Branch1][=OH0]
COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)C)=C(C)C1=O
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3T6D_5_k12
2
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753
P02829
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3BS2_1_k12
0
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439357
Q16853
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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5J0B_1_k12
0
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s631
Q5RD88
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C[C@H]1NC=C(COP(=O)(O)O)C(C=O)=C1O
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7SZP_1_k12
1
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s875
Q58649
[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][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring2][Branch2][CH2][OH0][P@@][=...
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3WVC_1_k12
1
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s822
Q3YV59
[NH0][Branch1][C][H][OH0][CH1][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][CH3][CH2][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][CH3][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH1][Ring2][Ring1][C][C@][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][CH2][CH2][CH2][CH2][Ring1][N]
Cc1ccc(C2(C3NOC(CN(C)CC4=CNN(C)C4)N3)CCCC2)cc1
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8GEU_1_k12
1
-9.3
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445395
Q2G506
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH1][CH0][Bra...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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1GVR_1_k12
1
-10.6
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s1115
Q9BPX1
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CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C2=C(CN)NN(c3ccccc3)C21
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HSQDLENLYFQGSMNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRTKRVITTFRTGTWDAYKNLRKKLEQLYNRYKDPQDENKIGIDGIQQFCDDLALDPASISVLIIAWKFRAATQCEFSKQEFMDGMTELGCDSIEKLKAQIPKMEQELKEPGRFKDFYQFTFNFAKNPGQKGLDLEMAIAYWNLVLNGRFKFLDLWNKFLLEHH...
7KWA_1_k12
1
-11.9
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174
P07896
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ARFEEQKLYIGGRYVEASSGATFETINPANGEVLAKVQRASREDVERAVQSAVEGQKVWAAMTAMQRSRILRRAVDILRERNDELAALETLDTGKPLAETRSVDIVTGADVLEYYAGLVPAIEGEQIPLRETSFVYTRREPLGVVAGIGAWNYPVQIALWKSAPALAAGNAMIFKPSEVTPLTALKLAEIYTEAGVPDGVFNVLTGSGREVGQWLTEHPLIEKISFTGGTSTGKKVMASASSSSLKEVTMELGGKSPLIIFPDADLDRAADIAVMANFFSSGQVCTNGTRVFIHRSQQARFEAKVLERVQRIRLGDPQDE...
4CBB_3_k12
0
-2.5
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679
Q12718
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6QDD_2_k12
0
-2.3
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s512
P50388
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@H]1O)[C@H](Br)N2
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5JIX_1_k12
1
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s1
P09211
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4TPH_1_k12
2
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867
Q23760
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s677
Q00684
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5ORV_1_k12
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5288834
Q49729
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8E71_1_k12
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444205
P01857
[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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6D4E_2_k12
0
-3.7
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s712
Q13627
[CH3][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][=CH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][CH1][Branch1][#C][SH0][CH2][CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][=OH0][NH0][Ring1][S][H][CH0][Ring2][Ring1][#Branch1][=SH0]
Cn1c2c(c(=S)n(C)c1=O)NC(SCC(=O)N1CCOCC1)N2
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7KG8_2_k12
1
-8
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s21
P55245
[OH0][=CH0][NH0][Branch1][C][H][C@H1][NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring1][#Branch2][CH2][CH2][CH2][CH2][CH2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH1][NH0][Branch1][C][H][CH1][=CH1][CH0][Ring2][Ring1][#C][=CH1][Ring1][#Branch1]
O=C1N[C@H]2Nc3ccccc3N2CCCCCOc2ccccc2C2C=C1C=CN2
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6S9D_1_k12
1
-13.9
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24906267
A0A509AHB6
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3HZT_1_k12
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s561
O26153
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8U0N_2_k12
1
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s54
P27152
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@@H1][Branch2][Ring1][=C][OH0][C@@H1][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][S][C@H1][Branch2][Bran...
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
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DFEEKMILIRRTARMQAGGRRFRFGALVVVGDRQGRVGLGFGKAPEVPLAVQKAGYYARRNMVEVPLQNGTIPHEIEVEFGASKIVLKPAAPGTGVIAGAVPRAILELAGVTDILTKELGSRNPINIAYATMEALRQLRTKADVERLRKGE
4X65_1_k12
0
-3
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176
P01764
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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ARSERGTIATYDGVVLARSVKEEDGTYEREYPAGDLASHVVGYSSPQFGNSGIEKAYNDTLKGTAGNDVTLTLNSKIQQAAQDALAGRKGACVVMDPDTGAILAMASAPTYNAADFAAVIEQANANPDDSTLVDRAAGSLYAPGSTFKIVTLATALEDDVAGEDTVFSSPGTMEIGNATVSNFNKANYGSLTLAQATELSSNTVFGQLGVEMGADKLVAGAESFGFNKEIDFPLYTPESLMPSAEDLQKSPWELAWAAAGEPVGDTTRPGRESPAGPQATVLEMAMVGTAIANDGVIMQPYLVDSVNNANGERSFSASPT...
4MNR_1_k12
0
-2.2
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31291
Q12BV1
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC=O
GdAkQdVkSdTfQdKdTdGdAdHdEdTvSdItIdHiYdTiNdIdNdYdYdKpDdApAvSpNdSdAdNpRpQpDdFpTdQdDdPcGcKvFpTvEpPvMdKpDdVdMdIdKvTvLdPdApLpNd
GAQVSTQKTGAHETSIIHYTNINYYKDAASNSANRQDFTQDPGKFTEPMKDVMIKTLPALN
1EV1_1_k12
0
-2.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s391
P9WIL5
[C@@H1][Branch2][Ring1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch2][Ring1][C][C@@H1][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][S@][Ring1][#Branch1][=Branch1][C][=OH0][=OH0][CH1][=CH1][Ring1][#C][Branch2][Ring1][=Branch2][CH1][NH0][Branch1][C][H][CH0][Branch1][N][CH2][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1]...
O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)C3NC=C(CCCc4ccccc4)N3)cc2)S(=O)(=O)N1
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MEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE
2VEY_1_k12
1
-10.1
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7WJ2_2_k12
0
-2.5
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70510
P0DTC1
[OH0][=CH0][NH0][Branch1][C][H][CH1][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][CH1][=CH1][Ring1][N]
CNC(=O)c1ccc(=O)[nH]c1
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5S1U_2_k12
2
-5.2
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445184
P05656
[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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5FMD_3_k12
0
-3.5
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s641
Q1QUN2
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@H1][OH0][C@@H1][Branch2][Ring2][C][NH0][CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][=N][NH0][Branch1][C][H][CH2][Ring1][P][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ri...
NC1NC(O)=C2NCN([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]5[C@@H](O)[C@H](N6CNC7=C(O)NC(N)NC76)O[C@@H]5CO[P@](=O)(O)O[C@H]4[C@H]3O)C2N1
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VRARVISHALKDILAEGDKVIIMGHKRPDLDAIGAAIGVSRFAMMNNLEAYIVLNETDIDPTLRRVMNEIDKKPELRERFITSDDAWDMMTSKTTVVIVDTHKPELVLDENVLNKANRKVVIDHHRRGESFISNPLLIYMEPYASSTAELVTELLEYQPTEQRLTRLESTVMYAGIIVDTRNFTLRTGSRTFDAASYLRAHGADTILTQHFLKDDVDTYINRSELIRTVKVEDNGIAIAHGSDDKIYHPVTVAQAADELLSLEGIEASYVVARREDNLIGISARSLGSVNVQLTMEALGGGGHLTNAATQLKGVTVEEAI...
5XT3_1_k12
1
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s58
P51570
[NH0][Branch1][C][H][CH1][=CH0][Branch1][=Branch1][C@H1][CH2][CH2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH0][Ring1][O][NH0][Branch1][C][H][CH1][=CH0][Ring1][=Branch1][CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][Branch1][=Branch2][NH0][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][=OH0][...
C[C@@H](NC(=O)c1c[nH]c2c1NC(C1CC1)=CN2)C(=O)N1CCCCC1
TdIeFaEeEvRvHqLwKaYfIdSaQwLqGdKdGdNpFqGkStVkEtLwCtRfYrDhPpLpGpDpNpTpGgAdLiVwAiVkKmQaLgQpGdPpDvQlQvRvDlFvQvRvElIlQvIvLqKcApLdHdSdDqFaIaVwKhYwRdGdVaSyYpLrRmLtViMtEhYdLaPpScGaCfLlRlDvFnLlQvRvHpRvAvRpLdDdApSlRlLlLlLlYvSlSlQsIvClKvGqMlEvYsLcGvSvRqRqCkVfHqRvDdLdAaArRnNqIwLgVaErSdEsArHgViKhIgAhDdFsGsLpAmKdLhLdPdLpDvKdDqYkYdVa...
TIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQGPDQQRDFQREIQILKALHSDFIVKYRGVSYLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSG
4HVI_1_k12
1
-8.8
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s842
Q13630
[C@@H1][Branch2][Ring2][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch2][Ring2][Ring1][OH0][P@][=Branch1][C][=OH0][Branch2][Ring1][=Branch2][OH0][C@@H1][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][OH0][H][OH0][H][OH0][C@@H1][Branch2][Rin...
C[C@@H]1O[C@H](O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@@H](N3CNC4=C3NC(N)NC4=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SdMfReIeLeVeTeGpGlSlGaLqVlGnKvAlIlQvKvVvVvAvDvGpApGpLdPpGpEyDrWyVdFyVdSyScKvDqAhDlLlTlDdTlAvQsTlRlAvLsFcEvKvVrQlPgTlHeVyIeHyLaAdAaMdVdGwGaLlFqRqNqIqKvYdNlLvDcFlWqRnKsNlVlHsMnNlDvNsVnLvHvSsAcFvEvVsGpAhRqKeVyVeSyCeLaSeTlCqIqFfPaDlKdTdTdYpPpIdDfElTvMrInHpNvGhPgPgHfNpSsNrFrGsYnSnYvAsKrRvMvIsDlVvQvNlRvAvYcFcQvQpYpGnCrTqFyTa...
SMRILVTGGSGLVGKAIQKVVADGAGLPGEDWVFVSSKDADLTDTAQTRALFEKVQPTHVIHLAAMVGGLFRNIKYNLDFWRKNVHMNDNVLHSAFEVGARKVVSCLSTCIFPDKTTYPIDETMIHNGPPHNSNFGYSYAKRMIDVQNRAYFQQYGCTFTAVIPTNVFGPHDNFNIEDGHVLPGLIHKVHLAKSSGSALTVWGTGNPRRQFIYSLDLAQLFIWVLREYNEVEPIILSVGEEDEVSIKEAAEAVVEAMDFHGEVTFDTTKSDGQFKKTASNSKLRTYLPDFRFTPFKQAVKETCAWFTDNYEQARK
4BL5_1_k12
1
-10.9
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12000813
P12581
[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
DdKdIdCdLdGdHdHdAfVdApNdGwTdIaVaKdTdLpTvNdErQgEfEtVfTrNdAwTdEwTqVaEdSeTdSdLdNlRaLaCaMqKaGpRwNqHeKdDeLlGpNqCaHqPlIlGcMlLfIqGaTaPqAsCcDvLvHpLvTwGdTfWtDqTeLyIeEdReKpNnAhIdAnYdClYfPaGaAeTeVdNvErEvAvLsRsQvKvIsMqEfSfGgGiIkSdKkIdNfTqGpFdTdYdGdSpSqIkNdSfAfGdTfTdKpAsCrMdRdNpGhGdNtShFgYrApEqLwKtWaLiVwSgKpNaKfGqQdNaFqPdQwTdTkNgTk...
DKICLGHHAVANGTIVKTLTNEQEEVTNATETVESTSLNRLCMKGRNHKDLGNCHPIGMLIGTPACDLHLTGTWDTLIERKNAIAYCYPGATVNEEALRQKIMESGGISKINTGFTYGSSINSAGTTKACMRNGGNSFYAELKWLVSKNKGQNFPQTTNTYRNADTAEHLIMWGIHHPSSTQEKNDLYGTQSLSISVGSSTYKNNFVPVVLSRIDFHWTLVQPGDKITFSHNGGLIAPSRVSKLIGRGLGIQSEAPIDNSCESKCFWRGGSINTRLPFQNLSPRTVGQCPKYVNKKSLMLATGMRNVPE
6TXO_1_k12
2
-5.1
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s829
Q07869
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2REW_1_k12
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447053
P01857
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5DJC_3_k12
0
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s547
Q72LL6
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C[C@@]([NH3+])(CO)c1cccc(O)c1
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MNTVPFTSAPIEVTIGIDQYSFNVKENQPFHGIKDIPIGHVHVIHFQHADNSSMRYGYWFDCRMGNFYIQYDPKDGLYKMMEERDGAKFENIVHNFKERQMMVSYPKIDEDDTWYNLTEFVQMDKIRKIVRKDENQFSYVDSSMTTVQENELSDPAHSLNYTVINFKSREAIRPGHEMEDFLDKSYYLNTVMLQGIFKNSSNYFGELQFAFLNAMFFGNYGSSLQWHAMIELICSSATVPKHMLDKLDEILYYQIKTLPEQYSDILLNERVWNICLYSSFQKNSLHNTEKIMENKYPELL
7FLS_1_k12
2
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444205
P08669
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6HJ6_1_k12
0
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445184
P81461
[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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2P2K_2_k12
2
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P90551
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1M67_1_k12
2
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174
P17597
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PRP_1_k12
0
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4369584
Q6P988
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3AE2_4_k12
2
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445184
P13006
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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6RU5_1_k12
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s252
P00514
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4TS7_1_k12
1
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64960
Q02890
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1X3Z_2_k12
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O82413
[OH0][=S@@][Branch1][C][CH3][CH3]
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4YRF_3_k12
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174
P43951
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7F6T_2_k12
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446845
Q02761
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5KKZ_3_k12
1
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s289
O44074
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CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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3WWJ_1_k12
1
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s323
O00370
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5TWB_1_k12
1
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7L_4_k12
0
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s55
P0DTD1
[CH2][Branch1][=N][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OS(O)(O)CCCNC1CCCCC1
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2IMF_1_k12
0
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s81
Q8DIQ1
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5GTH_9_k12
2
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8172
P04825
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4IOX_3_k12
0
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s606
Q2QLC0
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CC1=C[C@H](C2=CC(F)=C3NNC([C@@H](C)N4CC=C5NC=CC=C5C4=O)N3C2)ON1
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5EYC_1_k12
1
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Q00022
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90269
Q68T42
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7GNV_1_k12
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O76242
[CH2][Branch1][#Branch2][CH2][NH0][CH1][=CH1][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1C=COCC1
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NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETSENSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIF...
5PWP_1_k12
0
-4.4
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24775
P87506
[CH1][=CH0][Branch1][P][C@@][Branch1][C][CH3][Branch1][C][CH3][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH1][=CH1][CH0][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][=CH1][Ring2][Ring1][=Branch1]
CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1
PdGpPdPdLdFdNdVfSdLpDvVdAqPlElLpRrWcLvPvVvLcRvHvYdDdVlEcLvVvRvAvAvVlAcQvVvIdGvDvRpVdPdKvWvVvLvAvLvIcElKvGcAvLvKvLvEcRvLpLpPdPvPsFvTlAsEnIlRvGsMvCcDvFvLsNvLhSrLsAsDsGsLvLcVvNvLcAvYcEvYvSpApFd
PGPPLFNVSLDVAPELRWLPVLRHYDVELVRAAVAQVIGDRVPKWVLALIEKGALKLERLLPPPFTAEIRGMCDFLNLSLADGLLVNLAYEYSAF
6DY0_1_k12
0
-4.2
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8172
P42556
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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HKSEIAHRFNDVGEEHFIGLVLITFSQYLQKCPYEEHAKLVKEVTDLAKACVADESAANCDKSLHDIFGDKICALPSLRDTYGDVADCCEKKEPERNECFLHHKDDKPDLPPFARPEADVLCKAFHDDEKAFFGHYLYEVARRHPYFYAPELLYYAQKYKAILTECCEAADKGACLTPKLDALKEKALISAAQERLRCASIQKFGDRAYKAWALVRLSQRFPKADFTDISKIVTDLTKVHKECCHGDLLECADDRADLAKYMCEHQETISSHLKECCDKPILEKAHCIYGLHNDETPAGLPAVAEEFVEDKDVCKNYEEA...
6OCK_4_k12
0
-3.5
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2QZ3_2_k12
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P00157
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753
P56817
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6IPB_2_k12
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311
B0F481
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753
O11283
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6E4X_3_k12
0
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4369116
P29474
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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4UGJ_2_k12
2
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526558
A0ZZH6
[OH0][Branch1][=C][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOCCOCCOCCO
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SEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMSGCAAVLGCAYCV...
3KQZ_1_k12
0
-3.1
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753
P95629
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
VdDeVwLeLqGaAdDpDvGrSdLrAaFiVvPvSqEeFeSeVePaAqGfEdKkIyVkFyKwNyNaAdGnFdPfHwNfVkLwFwDdEpDvAwVdPdSpGpVdDdVrSvKvIqSgMdSdElEpDdLtLdNdAdKgGgEdTiFrEmVdAgLhShDdKfGaEkYiTkFmYaCtSnPvHcQvGvAvGvMhViGgKmVyIgVhNd
VDVLLGADDGSLAFVPSEFSVPAGEKIVFKNNAGFPHNVLFDEDAVPSGVDVSKISMSEEDLLNAKGETFEVALSDKGEYTFYCSPHQGAGMVGKVIVN
4DP4_1_k12
0
-2.2
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679
Q6DHI5
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
DdLlTvAvFlRlEvHlFvAvKvAwKqHaIeAeIeIeTeGeAcGlVqSvAvEvSlGvVqPqTqFqRdGpPpGpGsFaWfRqKvWdQgAqQlDvLqAqTdPpEvAnFcSvRvDqPvSlLlVnWvElFqYlHlYvRnRlEvVvMlRvSpKgMaPgNfPqAlHlLqAlIvAqEvClEqAvRvLsGvQvQvGnRgShVyVaIyIeTyQcNdIaDsEcLrHnHvRvAsGrShKdHrVyYfEhIfHfGyShLsFqKwTkRaCfMpSwCpGgEdViKdAgNhHsKdSvPvIlCfPpAlLsDhGpKgGsAhPrDhPnNpTdKdErAsRs...
DLTAFREHFAKAKHIAIITGAGVSAESGVPTFRGPGGFWRKWQAQDLATPEAFSRDPSLVWEFYHYRREVMRSKMPNPAHLAIAECEARLGQQGRSVVIITQNIDELHHRAGSKHVYEIHGSLFKTRCMSCGEVKANHKSPICPALDGKGAPDPNTKEARIPVELLPRCERKSCNGLLRPHVVWFGETLDSDILTAVERELEKCDLCLVVGTSSIVYPAAMFAPQVASRGVPVAEFNMECTPATQKYHFEGPCGSTLPPALESSDLTAFREHFAKAKHIAIITGAGVSAESGVPTFRGPGGFWRKWQAQDLATPEAFSRD...
4UU7_5_k12
0
-1.8
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176
P40337
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
VdPaRdGlMvVfGgRkLwIkYwTwAaGwGfYdFdRpQwSiLfSfYwLiEkAtYaNdPlSvNpGgSdWiLdRtLfAdDgLdQpVaPgRfSfGqLwAaGwCeVdVfGpGqLkLiYwAtVaGwGgRwNgNgSdPpDvGdNiTfDtSfSqAwLiDwCiYaNhPlMaTvNsQdWiSdPtCfAdSgMdSpVaPrRfNgRqIwGeVwGeVdIaDpGrHkIiYkAiVaGwGhSdHdGvClIaHtHfSqSwViEwRiYaEdPpEvRvDsEdWiHdLtVfAdPgMeLpTaRrRfIhGlVwGyVwAeVdLdNpRrLkLiYkAtVaGwGhFd...
VPRGMVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC
7C5E_2_k12
0
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21581149
Q9XF47
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O[C@@H]1[C@H](O)CO[C@@H]1O
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4YLE_1_k12
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679
P19491
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QHG_2_k12
0
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s575
P09147
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2WZZ_1_k12
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3WBD_2_k12
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1SUW_1_k12
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753
P43133
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HMRVRLSKTLAGILRHHPGRYGVRLTREGWARVSEVVEGLRKAGWSWVEEWHIVGVALHDPKGRYELRNGEIRARYGHSIPVNVEPLPGEPPPILYHGTTEEALPLIMERGIMRGRRLKVHLTSSLEDAVSTGRRHGNLVAVLLVDVECLRRRGLKVERMSKTVYTVDWVPPECIAEVRRESLGRSL
8TG3_2_k12
0
-3.1
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753
Q01465
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TKDLGIDLGTANTLVYVKGKGIVLREPSVVAIQRDTKQIVAVGNEAKNMIGRTPGNIVALRPMKDGVIADYETTATMMKYYIRKAIKTKGLFAGKPYVMVCVPYGITAVEERAVIDATRQAGARDAYTIEEPFAAAIGANLPVWEPTGSMVVDIGGGTTEVAVISLGGIVTSQSIRIAGDEMDEAIIQYIRKSYNLMIGERTAEAIKMEIGSAGNPEGIGNMEIRGRDLLTGLPKTIEISAEEVAEALRDTVYAIVESVKNTLEKTPPELAADIMDRGIVLTGGGALLRNLDKVISQETDMPVIVAENPLDCVAIGTGKA...
8AZG_1_k12
0
-2.2
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6102785
P0A6N2
[CH1][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][OH0][CH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][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]...
CC(=O)N[C@H]1C(NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
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SHNEKLAKKKIVSIDAGRKYFSPEQLKEIIDKAKHYGYTDLHLLVGNDGLRFMLDDMSITANGKTYASDDVKRAIEKGTNDYYNDPNGNHLTESQMTDLINYAKDKGIGLIPTVNSPGHMDAILNAMKELGIQNPNFSYFGKKSARTVDLDNEQAVAFTKALIDKYAAYFAKKTEIFNIGLDEYANDATDAKGWSVLQADKYYPNEGYPVKGYEKFIAYANDLARIVKSHGLKPMAFNDGIYYNSDTSFGSFDKDIIVSMWTGGWGGYDVASSKLLAEKGHQILNTNDAWYYVLGRNADGQGWYNLDQGLNGIKNTPITS...
4AZ6_2_k12
1
-9.7
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10685
Q94521
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6K80_1_k12
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82313
P49356
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1YMM_1_k12
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8200
P10533
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OCCOCCOCCOCCO
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7ULL_4_k12
0
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s734
P47989
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2E1Q_2_k12
1
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444205
O14965
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6E56_1_k12
0
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