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
445184
P24627
[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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LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADR...
3ZDX_3_k12
0
-3.5
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s234
P81377
[C@@H1][Branch2][Ring2][C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1...
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6GQX_1_k12
1
-9.8
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753
Q9H227
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4Q6A_3_k12
0
-4.6
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6422
P29373
[OH0][=CH0][Branch1][Ring1][OH0][H][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0]
O=C(O)C(F)(F)F
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LIKHMRAEALFDFTGNSKLELNFKAGDVIFLLSRINKDWLEGTVRGATGIFPLSFVKILKKPQPAVPPRPS
1W70_2_k12
0
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753
Q16769
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5A9I_2_k12
0
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90655273
Q6P9V9
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OS(O)(O)CCN1CCOCC1
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5S5G_2_k12
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753
Q9LUW6
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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PLHVTFVCTGNICRSPMAEKMFAQQLRHRGLGDAVRVTSAGTGNWHVGSCADERAAGVLRAHGYPTDHRAAQVGTEHLAADLLVALDRNHARLLRQLGVEAARVRMLRSFDPRSGTHALDVEDPYYGDHSDFEEVFAVIESALPGLHDWVDERLA
1U2Q_1_k12
0
-3.9
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446662
P18031
[CH0][Branch2][Ring1][C][C@][Branch1][C][FH0][Branch1][C][FH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][=CH1][CH1][=CH0][CH1][=CH1][CH0][Branch2][Ring1][C][C@@][Branch1][C][FH0][Branch1][C][FH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][=CH1][CH0][Ring1][#C][=CH1][Ring2][Ring1][N]
O=P(O)(O)C(F)(F)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1
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EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
1KAK_1_k12
1
-9.7
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90655273
P30803
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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1CJT_1_k12
0
-3.1
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174
P0DJU1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5ZDZ_1_k12
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s549
P27487
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4X5K_1_k12
1
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753
Q9WVG6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKIAIPKERRPGEDRVAISPEVVKKLVGLGFEVIVEQGAGVGASITDDALTAAGATIASTAAQALSQADVVWKVQRPMTAEEGTDEVALIKEGAVLMCHLGALTNRPVVEALTKRKITAYAMELMPRISRAQSMDILSSQSNLAGYRAVIDGAYEFARAFPMMMTAAGTVPPARVLVFGVGVAGLQAIATAKRLGAVVMATDVRAATKEQVESLGGKFITVDDEAMKTAETAGGYAKEMGEEFRKKQAEAVLKELVKTDIAITTALIPGKPAPVLITEEMVTKMKPGSVIIDLAVEAGGNCPLSEPGKIVVKHGVKIVGH...
1U2D_3_k12
0
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753
P0A988
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OCC(O)CO
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6DWM_3_k12
0
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753
Q9P0U3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4IN6_1_k12
0
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704553
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5J7M_2_k12
0
-3.4
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439709
P01857
[C@@][Branch1][Ring2][CH2][OH0][H][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][P]
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
LdPdSdGqIqEaLeHdNlRdDqFcLlTvDcAlAvHvLqPdDfAqSaIaDaLeIeVeAeDePfPqYqGlLpGcKdDpYqNpDcSrDnKvRdSdGdDvDrFnLvAvWvTlRvEsWvLvEvLsAvIvPrKnLhKhPqSqGhSkMyYkIyFkCyTaWpQvYcAcPvEpIvFvSvFvLvKvTvQqLwTpMfVpNdEkIaIkWeDqRqRvVdPfSdMdGdGdTdTdRpRdFdTtSdVrHiDiNiIiGtFiFtAgVrSdRpAnYhYaFfDdLqDlPvVpRfIdPaYdDdApDvTsKlKvAvRpSdRdKvLvFcEvGpSpKcWcLnEh...
LPSGIELHNRDFLTDAAHLPDASIDLIVADPPYGLGKDYNDSDKRSGDDFLAWTREWLELAIPKLKPSGSMYIFCTWQYAPEIFSFLKTQLTMVNEIIWDRRVPSMGGTTRRFTSVHDNIGFFAVSRAYYFDLDPVRIPYDADTKKARSRKLFEGSKWLEMGYNPKDVWSVSRLHRQHAERVDHPTQKPLEIIERMVLASCPPGGRVLDPFMGSGTTAVACARQGRDFVGYEINESYCAIAHERVNALLPSGIELHNRDFLTDAAHLPDASIDLIVADPPYGLGKDYGNDSDKRSGDDFLAWTREWLELAIPKLKPSGSM...
9C3U_1_k12
0
-4.1
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s206
Q8I5R7
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][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][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
EdAfPaAeAaVeVqTaGqAcAlKdRfIlGnRvAlIlAvVvKvLvHlQvTvGgYyRqVyVeIyHeYhHeNpSpApEvAsAsVvSvLsAqDvEvLsNcKvEvRpSnNlTrAyVhVyCdQyAdDdLqTfNdSdNvVcLnPlAvSsClElEvIsIlNvSvCrFcRvAsFpGvRaCyDqVeLyVeNlNdAdSaAdFfYdPfTaPaLpVdQdGpKdTdVvEvTsQvVlArErLlIlGrTsNlAaIpAsPvFvLsLnTlMvSnFnAlQvRpQdSnNqLhSeIyVeNyLeCaDaAlMcVlDvQvPdCdMhArFgSvLsYnNsMvGsKr...
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
4CM8_2_k12
1
-11.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0...
753
P62594
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdTpHvSpVqVwEdLwIdEdIdEdSfAaIeIiQeVtKeMgQhDpRpTvHqKlNqAeFdSdQvEsLsTvDvDvLvIvQvAvFvEvYvIcRvQvNvPvKsYhKdAyVyIhLqTaGyYdDdNpYgFgAhSdGyGhTgQpEvGrLvLvRcIvQvQvGvLvTdDvNqLlYqScLpAqLvDvCdElIfPaVdIeAaAlMcQlGeHeGqIeGaGsGsFlVnMsGrLlFnAgDpIaVyIeLaSeRqEaShVkYyTaAnNqFvMcKlYlGwFaTfPhGaMsGlAlTvFpIsVcPcKvKqLfGnFnSvLvAsQvEvIrLrLvNvArGdSi...
MTHSVVELIEIESAIIQVKMQDRTHKNAFSQELTDDLIQAFEYIRQNPKYKAVILTGYDNYFASGGTQEGLLRIQQGLTDNLYSLALDCEIPVIAAMQGHGIGGGFVMGLFADIVILSRESVYTANFMKYGFTPGMGATFIVPKKLGFSLAQEILLNAGSYRGADLEKRGVPFKVLPRAEVLDYAVELAQELAEKPRNSLVTLKDHLVAPLRDQLPRVIEQELMMHEKTFHHEEVKSRIKGLYGTHSVVELIEIESAIIQVKMQDRTHKNAFSQELTDDLIQAFEYIRQNPKYKAVILTGYDNYFASGGTQEGLLRIQQG...
4Q1G_1_k12
0
-3.9
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8117
B1JMR6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3GSD_2_k12
0
-2.8
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176
O75151
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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FNGVSEAELLTKTLPDILTFNLDIVIIGINPGLMAAYKGHHYPGPGNHFWKCLFMSGLSEVQLNHMDDHTLPGKYGIGFTNMVERTTPGSKDLSSKEFREGGRILVQKLQKYQPRIAVFNGKCIYEIFSKEVFGVKVKNLEFGLQPHKIPDTETLCYVMPSSSARCAQFPRAQDKVHYYIKLKDLRDQLKGIERNM
4XEG_1_k12
0
-3
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753
P29965
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SGYGLPISQEVAKELAENARKIAAPGKGILAADESTGTIKKRFDSIGVENTEANRAFYRDLLFSTKGLGQYISGAILFEETLYQKSPSGVPMVDLLKAEGIIPGIKVDKGLETLPLTDDEKATMGLDGLSERCKKYYEAGARFAKWRAVLSIDPAKGKPTNLSITEVAHGLARYAAICQANRLVPIVEPEILTDGSHDITVCAEVTERVLAAVFKALNDHHVLLEGALLKPNMVTHGSDCPKPASHEEIAFYTVRSLKRTVPPALPGVMFLSGGQSEEDASLNLNEMNKMGPHPFQLSFSYGRALQASCLKAWKGVPENK...
5TK3_3_k12
0
-3.8
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444205
O88188
[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
GdWaPdKkHdTwAqCdNdSdGaGqLkEtVkViYkQfSwCpDpPpLvQdDdFwGdLkShIwDpQpCdShKlQwIaQaSfNfLtNkImRkFtGkIdIqLfRqQaDaIaRqKwLkFkLkDwIkTwLkMaAfKpGpSdSgIdLdNiYdSiYdPtLdChFvSpFpChGrRhRhKhGgEdQiIdYiYdAtGgPtVdNgNdPhGtLdDnVhPdQaGdEkYmQkLmLwLmEfLmYaNhEpNvRrAdTtVrAtCiAmNiAmTmVmTgSgSd
GWPKHTACNSGGLEVVYQSCDPLQDFGLSIDQCSKQIQSNLNIRFGIILRQDIRKLFLDITLMAKGSSILNYSYPLCFSFCGRRKGEQIYYAGPVNNPGLDVPQGEYQLLLELYNENRATVACANATVTSS
3M7O_1_k12
0
-4.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0]
53932567
P20760
[C@H1][Branch2][Ring1][#C][CH2][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch2][Ring1][=C][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][C...
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
IdTvGvRdPlElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAsFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTvIsLvAlLlVnGvAlDsGnIlMlIsGvTlGlLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSpMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5B6V_7_k12
2
-5.7
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8163
Q5R833
[CH2][Branch1][Branch2][CH2][CH2][CH0][Branch1][C][CH3][=OH0][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC(C)=O
TdSvMlTqQvSvLvRqEvVvIlKcAvMvTlKpAdRpNdFpEsRvVlLcGnKaIkTdLwVdSdAaAaPqGfKkVtIkCiEkMgKfVaEaEpEsHqTdNdApIvGaTwLgHdGvGvLvTvAqTvLlVfDlNvIrSqTlMvAsLcLcCnThEpRvGnAfPsGaVaSwVdDdMkNdIkTdYfMdSaPtAhKgLhGgEfDmIkVmIkTmAkHgVwLpKdQdGdKdTfLkAtFkTiSkViDwLiTaNgKpApTpGrKhLtIgAmQiGmRiHtTmKgHtLgGdTdScMlTvQvSvLvRvEvVvIlKvAvMlTcKvAdRpNdFpEsRv...
TSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLG
3F5O_2_k12
2
-5.2
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8117
P0C6X7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5NFY_1_k12
0
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s73
P9WNS1
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2JD0_1_k12
1
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445184
P02867
[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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1LGB_2_k12
0
-4
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s59
P12689
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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2EG5_2_k12
1
-8.2
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12398
Q96PH1
[CH2][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCC
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5O0T_4_k12
0
-4.7
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s613
Q8CPT6
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2VTJ_2_k12
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445395
P56817
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4ZMG_1_k12
1
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867
P0CZ01
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O=C(O)CC(=O)O
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5W8I_3_k12
0
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s657
O48661
[CH2][Branch2][Ring2][S][NH0][Branch2][Ring2][=Branch1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][Branch1][#Branch2][CH0][=Branch1][=Branch1][=N+1][Branch1][C][CH3][H][CH3][CH0][Ring1][N][=CH1][Ring1][S][CH2][C@@H1][Branch1][C][CH3][CH3][C@@H1][Bran...
C[NH+]=C(C)C1C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)cc21
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4FE6_1_k12
1
-8.2
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880
A8DYP0
[CH0][Branch1][C][CH3][=Branch1][C][=OH0][CH1][=OH0]
CC(=O)C=O
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SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDFDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFQTNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNQSQKIEGFKRLDCQSAMFNDYNFVFTSFAKKAHFFEGTEKLLEVWFSGSGDLRTIPRSEWDILLKDVQCSIISVTKTDKQEAYVLSE
3EP4_1_k12
0
-3.4
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439375
P0C0Y9
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][N][NH0][Branch1][C][CH3][CH2][CH0][=Branch1][C][=OH0][OH0][H][=OH0]
CN(CC(=O)O)C(N)=O
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1CHM_1_k12
2
-5.3
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s132
P47811
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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8E9U_1_k12
1
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753
P00734
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4JY4_4_k12
0
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53425349
Q7MN61
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH1][=CH1][OH0][H]
COCCOCCOCCOCCOC=CO
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4I4C_1_k12
0
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s699
P17597
[CH2][CH1][=CH1][CH1][=CH0][CH0][Ring1][=Branch1][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch2][Ring1][=Branch2][CH1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][C@@][Branch1][C][CH3][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][NH0][Ring1][O][H][NH0][Ring2][Ring1][=Branch1][H]
CC(C)[C@@]1(C)NC(C2=C(C(=O)O)C=C3CC=CC=C3N2)NC1=O
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TFISRFAPDQPRKGADILVEALERQGVETVFAYPGGASMEIHQALTRSSSIRNVLPRHEQGGVFAAEGYARSSGKPGICIATSGPGATNLVSGLADALLDSVPLVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVMDVEDIPRIIEEAFFLATSGRPGPVLVDVPKDIQQQLAIPNWEQAMRLPGYMSRMPKPPEDSHLEQIVRLISESKKPVLYVGGGCLNSSDELGRFVELTGIPVASTLMGLGSYPADDELSLHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGKLEAFASRAKIVHIDIDSAEIGKNK...
1Z8N_2_k12
2
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4056614
Q9Y2J2
[NH0][Branch1][P][CH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][Branch1][C][H][C@@][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
CC(CO)(CO)NC(=O)Nc1ccccc1
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5RZ7_3_k12
2
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s26
Q8RNT4
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ASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEPFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
2PDC_1_k12
1
-13
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31275
P0C6U2
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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1P9S_1_k12
0
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12389
P02945
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5H2J_9_k12
0
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79718
P51161
[CH2][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCO
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5L8I_1_k12
2
-5.1
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753
P39900
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdIdSaAlKvDnLqRlNvIvMlYvDvHqLdPdGdFdGlTaAlFvHsQlLlVsQvVqIcCsKvLlGcKrDvSvNvSnLpDvIvIlHvAvEqFqQvAvScLvAvEvGpDdSrPsQsCvAsLsIlQvIcTlKvRpVvPvIvFqQvDqAaAaPaPeVeIdHeIdRaSdRpGvDvIrPdRpAnCqQnKvSqLkRdPqVdPdPdSrPhKgIvDnRqGfWfVhChVwFyQqLhQpDvGgKdTiLiGtLgKgId
DISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQASLAEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPPSPKIDRGWVCVFQLQDGKTLGLKI
4IBK_3_k12
0
-2.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0]
753
P15291
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdLaPaAaCaPdEpEfSfPpLlLwVdGwPfMaLdIaEdFdNdMdPaVaDdLvEvLvVlAcKvQvNvPvNqVqKaMwGqGaRwYhAaPdRpDrChVhSyPpHaKqVeAeIeIeIePeFdReNpRpQvEsHlLlKrYsWqLlYsYqLvHpPvVlLlQvRsQrQrLhDgYyGgIyYeVyIaNyQeAdGdDdTaIaFdNdRrAqKlLsLvNlVvGsFvQvEvAvLcKvDvYdDpYgTfCkFyVkFySaDyVsDfLkIhPfMrNtDsHvNqAdYrRtCeFdSpQfPkReHqIqSlVaAqMeDvKvFcGvFlShLhPvYdVvQlYq...
SLPACPEESPLLVGPMLIEFNMPVDLELVAKQNPNVKMGGRYAPRDCVSPHKVAIIIPFRNRQEHLKYWLYYLHPVLQRQQLDYGIYVINQAGDTIFNRAKLLNVGFQEALKDYDYTCFVFSDVDLIPMNDHNAYRCFSQPRHISVAMDKFGFSLPYVQYFGGVSALSKQQFLTINGFPNNYWGWGGEDDDIFNRLVFRGMSISRPNAVVGTTRHIRHSRDKKNEPNPQRFDRIAHTKETMLSDGLNSLTYQVLDVQRYPLYTQITVDIGTPS
4EE5_2_k12
0
-3.5
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6581
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7PZ6_2_k12
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109397
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4Q63_1_k12
0
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s703
P0A2K1
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6CTZ_1_k12
1
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753
P02883
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2VI3_1_k12
0
-3.8
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s168
P49187
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Fc1cc([C@@H]2C=CN[C@@H](Nc3ccc(N4CN[C@@H](N5CCOCC5)N4)cc3)N2)cc(N2CCOCC2)c1
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3KVX_1_k12
1
-11.1
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44246479
P62695
[CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][Branch1][O][CH2][C@@H1][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][C][H]
Cc1c(CC(CO)CO)n(C)c(=O)[nH]c1=O
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4JBX_2_k12
1
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6347167
P00178
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NC(=[NH2+])c1ccc2ccccc2c1
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5RU6_1_k12
2
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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8Q4B_4_k12
0
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8180
P02699
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8A6D_6_k12
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130215601
P0DTD1
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NC1=C2NCNC2NCN1
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7KC7_1_k12
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8134
P0C2U2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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7AC6_2_k12
0
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s672
P29477
[CH1][=CH1][CH0][=CH0][Branch1][Ring2][SH0][Ring1][Branch1][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][C@H1][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=CH1][CH0][=CH0][Branch1][#Branch2][CH2][CH2][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][Ring1][O][CH2][OH0][Ring2][Ring1][=Branch2]
NC1N[C@H](COc2ccc3c(c2)CNCC3)COc2ccsc21
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3EBF_1_k12
1
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753
P00734
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5ZOH_2_k12
0
-3.1
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s709
O14744
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2RGO_1_k12
1
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444205
P53634
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2DJF_2_k12
0
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s2
P42262
[NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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4LYR_1_k12
0
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444205
A2Y5T7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2REN_1_k12
0
-3.8
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753
P30795
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4B6Z_2_k12
0
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8117
P26369
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5EV1_1_k12
0
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s674
Q5REY6
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O=C(CC(O)C1NNNN1)c1c[nH]c2ccc(Cl)cc12
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1QS4_1_k12
2
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892
O30298
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][S][OH0][H]
O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
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MDERDALRISREIAGEVRKAIASMPLRERVKDVGMGKDGTPTKAADRVAEDAALEILRKERVTVVTEESGVLGEGDVFVALDPLDGTFNATRGIPVYSVSLCFSYSDKLKDAFFGYVYNLATGDEYYADSSGAYRNGERIEVSDAEELYCNAIIYYPDRKFPFKRMRIFGSAATELCFFADGSFDCFLDIRPGKMLRIYDAAAGVFIAEKAGGKVTELDGESLGNKKFDMQERLNIVAANEKLHPKLLELIKMDERDALRISREIAGEVRKAIASMPLRERVKDVGMGKDGTPTKAADRVAEDAALEILRKERVTVVTEE...
6B5Z_2_k12
2
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57339129
P24397
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][OH0][OH0][Ring1][=Branch2]
OCC1(CO)OO1
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4CHI_1_k12
0
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444205
O60760
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5LFV_1_k12
0
-4.2
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444205
P04432
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1J1R_2_k12
0
-4
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44182304
Q9KEI9
[CH1][=CH1][CH0][=CH0][Branch1][Branch2][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][O][CH0][=Branch1][C][=OH0][OH0][H]
Cc1cccc2c(C(=O)O)c(O)ccc12
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AAHIGLRALADLATPMAVRVAATLRVADHIAAGHRTAAEIASAAGAHADSLDRLLRHLVAVGLFTRDGQGVYGLTEFGEQLRDDHAAGKRKWLDMNSAVGRGDLGFVELAHSIRTGQPAYPVRYGTSFWEDLGSDPVLSASFDTLMSHHLELDYTGIAAKYDWAALGHVVDVGGGSGGLLSALLTAHEDLSGTVLDLQGPASAAHRRFLDTGLSGRAQVVVGSFFDPLPAGAGGYVLSAVLHDWDDLSAVAILRRCAEAAGSGGVVLVIEAVAGAGTGMDLRMLTYFGGKERSLAELGELAAQAGLAVRAAHPISYVSIV...
3I5U_3_k12
2
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753
A0A0K8P6T7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MNPYARGPNPTAASLEASAGPFTVRSFTVSRPSGYGAGTVYYPTNAGGTVGAIAIVPGYTARQSSIKWWGPRLASHGFVVITIDTNSTLDQPSSRSSQQMAALGQVASLNGTSSSPIYGKVDTARMGVMGWAMGGGGSLISAANNPSLKAAAPQAPWDSSTNFSSVTVPTLIFACENDSIAPVNSSALPIYDSMSRNAKQFLEINGGSHSCANSGNSNQALIGKKGVAWMKRFMDNDTRYSTFACENPNSTRVSDFRTANCS
5XFZ_1_k12
0
-3.8
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64689
P41182
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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8CTU_2_k12
0
-3.4
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5232593
Q1LFU5
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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3MBJ_1_k12
0
-2.5
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s1099
Q03181
[CH1][=CH1][CH0][Branch2][Ring1][S][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][SH0][Ring1][#Branch2][=CH1][CH1][=CH0][Ring2][Ring1][Branch1][CH2][CH2][NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH...
CC(C)C1NNC(NS(=O)(=O)c2ccc(CCNC(=O)c3sc4cc(F)ccc4c3Cl)cc2)S1
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2XYW_1_k12
1
-11.2
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s188
Q9CAJ0
[NH0][CH1][Branch1][O][NH0][CH2][CH2][CH2][C@@H1][Ring1][Branch1][CH2][OH0][H][CH1][=CH0][Branch1][Ring1][CH2][CH3][NH0][Branch1][C][H][CH1][Ring1][P][CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1]...
CCC1=CC(N2CCC[C@@H]2CO)N2NC(Nc3cc(OC)cc(OC)c3)=C(C(N)=O)C2N1
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KPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDYLRSVLEDFFTATE
3AC3_1_k12
1
-7.6
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120700
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225936
B8G5D6
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3L68_2_k12
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s740
P0C0Y9
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2GMR_2_k12
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s667
P27707
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4Q1E_3_k12
1
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Q8I5R7
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6V94_2_k12
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Q9NZ08
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7LRN_1_k12
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s741
P0C7J2
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5J5T_1_k12
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753
P07741
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5MC1_1_k12
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174
P24941
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4CYV_2_k12
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447053
P03437
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6A87_2_k12
2
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25203562
E1V7W0
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C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(=O)O
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4Q6N_1_k12
1
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753
Q8P9V9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4AE4_2_k12
0
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439709
Q04957
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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2HHW_3_k12
2
-5.6
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8200
P60052
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4NRC_3_k12
0
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444205
P05656
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5EYX_1_k12
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753
G8GV69
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6YKF_1_k12
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444205
Q13822
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5ZO1_1_k12
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8200
P41143
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3A26_1_k12
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445395
Q07982
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AdTvGvDlElRcFcYlAqEpHpLvMlPvTvLvQcGvLvLdDpPvEvSvAvHlRvLvAvVlRvFvTlSlLvGlLpLdPaRaAdRdFdQdDqSdDpMqLqEwVfRdVaLqGnHaKiFfRsNhPqVeGeIaAdAeGdFsDqKaHqGlErArVqDvGsLrYvKsMlGpFgGsFeVyEeIyGhSqVaTwPaKaPaQdEqGfNdPdRpPpRfVkFdRdLqPvEvDqQlAkViIfNgRqYrGgFrNhShHnGhLlSvVnVsElHvRsLlRvAvRcQqQvKvQqAvKvLsTrEvDvGrLyPfLyGeVyNeLyGdKyNdKqTpSdVdDd...
ATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGA...
8RAK_1_k12
1
-11.9
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s1055
Q9H9B1
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CCC1NC(N)NC(N)=C1OCCCOc1ccccc1C[C@@H](C(=O)O)C(F)F
VdGaSaLeNeCeIeVaAeVaSeQpNvMqGfIqGaKaNpGlDeLgPlWdPdPdLdRvNvEvFvRvYvFvQlRcMvTqTfTdSfSpVdEpGqKaQgNaLeVeIeMeGeKpKsTpWqFvSsIdPdEpKvNcRpPpLpKpGnRhIqNyLeVyLeSdRpEpLdKpEaPdPpQpGrAhHhFyLySyRpSaLpDvDrAvLvKvLvTcEpQdPpEvLnAvNvKhVhDyMyVyWyIyVyGdGdSaSvVnYlKvEvAvMlNpHdPaGfHkLyKkLyFwVyTkRyIwMhQhDdFgEdShDdTgFgFhPdEdIhDdLvEvKfYkKdLkLdPc...
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
5SD8_3_k12
1
-8.4
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