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
734
P09147
[OH0][Branch2][Ring1][Ring1][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC(C)=CCCC(C)=CCO[P@@](=O)(O)OP(=O)(O)O
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EMRIGHGFDVHAFGGEGPIIIGGVRIPYEKGLLAHSDGDVALHALTDALLGAAALGDIGKLFPDTDPAFKGADSRELLREAWRRIQAKGYTLGNVDVTIIAQAPKMLPHIPQMRVFIAEDLGCHMDDVNVKATTTEKLGFTGRGEGIACEAVALLIKEMRIGHGFDVHAFGGEGPIIIGGVRIPYEKGLLAHSDGDVALHALTDALLGAAALGDIGKLFPDTDPAFKGADSRELLREAWRRIQAKGYTLGNVDVTIIAQAPKMLPHIPQMRVFIAEDLGCHMDDVNVKATTTEKLGFTGRGEGIACEAVALLIKEMRIGH...
3ELC_2_k12
1
-7.7
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8200
B0BAN6
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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EVEYLQHEDYLYRTSKLKEIRDLGINPYPYQYTDCLEVQEIRNQFVDNELGDSEAAFRKETPKVRFAGRLVLFRSMGKNAFGQILDNDAKIQVMFNRDFSAVAGLAADAGISPIKFIEKKLDLGDILGLEGYLFFTHSGELTVLVETVTLLCKSLISLPDKHAGLADKEIRYRKRWADLISSEDVRKTFLTRSRILKLIREYMDQQSFLEVETPILQTVYGGAEATPFVTTLQALHAEMFLRISLEIALKKLLVGGMSRVYEIGKVFRNEGIDRTHNPEFTMIEAYAAYWDYNDVMKCVENLVEYIVRALNNGETQVQYS...
6NRZ_4_k12
0
-4.8
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121966
Q76LV2
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][Ring1][OH0][CH2][C@H1][OH0][C@@H1][Branch2][Ring1][Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch2][CH2][C@@H1][Ring1][#C][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch2][Ring1][=Br...
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O
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PPFVCWIFCKVIDNFGDIGVSWRLARVLHRELGWQVHLWTDDVSALRALCPDLPDVPCVHQDIHVRTWHSDAADIDTAPVPDVVIGTFACDLPENVLHIIRRHKPLWLNWEYLSAEESNERLHLMPSPQEGVQKYFWFMGFSEKSGGLIRERDYCEAVRFDSEALRQRLMLPEKNAPEWLLFGYRSDVWAKWLEMWRQAGSPMTLLLAGTQIIDSLKQSGVIPQDALQNDGDVFQTASVRLVKIPFVPQQDFDKLLHLADCAVIRGEDSFVRAQLAGKPFFWHIYPQDENVHLDKLHAFWDKAHGFYTPETVSAHRRLSD...
7VCH_1_k12
1
-10.3
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174
Q9Y663
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4OH1_2_k12
0
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439314
P05364
[C@@H1][Branch1][C][CH3][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][OH0][H]
CC(=O)[C@@H](C)O
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1P28_1_k12
0
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84265
Q9Y233
[C@@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O
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PKFFYIKSELNGKVLDIEGQNPAPGSKIITWDQKKGPTAVNQLWYTDQQGVIRSKLNDFAIDASHEQIETQPFDPNNPKRAWIVSGNTIAQLSDRDIVLDIIKSDKEAGAHICAWKQHGGPNQKFIIESEPKFFYIKSELNGKVLDIEGQNPAPGSKIITWDQKKGPTAVNQLWYTDQQGVIRSKLNDFAIDASHEQIETQPFDPNNPKRAWIVSGNTIAQLSDRDIVLDIIKSDKEAGAHICAWKQHGGPNQKFIIESE
2ZQO_1_k12
2
-5.3
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444205
P40829
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8GX9_1_k12
0
-4.8
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446996
P61823
[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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6UG7_1_k12
0
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8172
A0A5R8T042
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6SP6_1_k12
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176
P23930
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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8C77_6_k12
0
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s17
Q16873
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5C38_1_k12
2
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s164
P00191
[C@@H1][Branch2][Ring1][=Branch1][OH0][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][=Branch2][CH2][OH0][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH3][CH2][OH0][P@][=Branch1...
CCCCC=CCCCCCCCCCCC[C@H](O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)O[C@@H](O)CCCCCCCCCCCCCCC
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ASIPHLILELLKCEPDEPQVQAKIMAYLQQEQAKLSTFGLMCKMADQTLFSIVEWARSSQMKLLQNCWSELLILDHIYRQVVHGKEGSIFLVTGQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQREFVCLKFLVLFSLDVQLVEGVQEQVNAALLDYTMCNYPQQTEKFGQLLLRLPEIRAISMQAEEYLYYKHLNGDVPYNNLLIEMLHA
3TX7_1_k12
1
-7.1
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444205
P43629
[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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DKPFLSAWPSAVVPRGGHVTLRCHYRHRFNNFMLYKEDRIHIPIFHGRIFQESFNMSPVTTAHAGNYTCRGSHPHSPTGWSAPSNPVVIMVTGNHRKPSLLAHPGPLVKSGERVILQCWSDIMFEHFFLHKEGISKDPSRLVGQIHDGVSKANFSIGPMMLALAGTYRCYGSVTHTPYQLSAPSDPLDIVVTGPYEKPSLSAQPGPKVQAGESVTLSCSSRSSYDMYHLSREGGAHERRLPAVRKVNRTFQADFPLGPATHGGTYRCFGSFRHSPYEWSDPSDPLLVSVT
7K80_2_k12
0
-4.1
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679
P42212
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7G1U_1_k12
0
-2
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s236
P23526
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1A7A_1_k12
1
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174
Q8DMY4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6AI6_1_k12
0
-2.5
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5324484
P43379
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][Ring1][O]
C[C@@H]1C[C@H](O)[C@@H](O)CO1
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2DIJ_3_k12
2
-5.1
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735
P08799
[CH2][Branch2][Ring1][O][CH0][=Branch2][Ring1][=Branch1][=CH1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][CH3][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P@@](=O)(O)OP(=O)(O)O
FdLdSdLpDpSdPpTpYdVdLqYlRcDpRdApEvWnAvDvIfDdPfVaPaQdNdDcGpPdSdPhVdVpQdIdIdYdSdEpKrFlRrDrVlYnDsYvFlRcArVcLvQvRvDlEdRlSdEpRvAnFlKvLsTlRvDvAnIcEvLvNpAvAqNpYlTvVsWlHvFsRnRvVvLsLcRvSvLvQvKdDdLlQvEvEvMlNvYvIlIlAvIvIcElEvQpPvKqNhYpQnVsWlHvHsRnRvVvLsVcEvWvLvKvDdPcSvQcElLvEvFsIlAvDvIsLcNvQvDpAvKqNrYpHsAsWlQvHsRvQlWvVsIcQvEvFvRv...
FLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHSLDFLRD...
1N4P_1_k12
1
-7.5
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s668
P02766
[CH2][Branch1][=C][NH0][Branch1][C][H][OH0][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
COc1ccccc1CNOCCC(=O)O
CdPqLeMkVeKaVeLaDeApVvRvGgSaPtAqIfNfVwAkVkHwVkFwRfKqAdApDvDrTdWtEhPtFqAfSiGdKgTaShErSrGrEmLdHpGdLrTdTdEvEvEsFpVeEwGtIkYmKkViEwIiDqTpKqSvYsWvKvAvLvGvIdSqPaFdHdErHtAdEiVdViFgTtAaNqDpSpGhPgRwRrYwTyIwAyAkLyLdSdPrYdSdYiSdTiTdAiVdViTgNd
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
3GS7_1_k12
0
-4.3
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[0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0]
[0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,1,0,0]
s579
P9WPA7
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=N][NH0][Branch1][C][H][CH2][CH2][SH0][S...
CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSSCCO
SdEdPdSdPlYkVdEkFdDfRlRvQvWlRqAvLqRlMpSpTqPdLdApLdTdEqEvErLlVvGvLlRdGdLvGlEaQdIdDgLsLvEcVcEnEsVpYvLnPsLvAlRvLvIvHvLvQvVlAvAvRvQqRvLvFvAvAvTvAcEvFvLvGpEdPdPdDdRqPtVqPaFaIeIeGeVeAaGeSfVdAlVlGcKsSsTsTvAqRsVsLnQqAvLsLnAcRpWdDvHvHrPfRfVeDeLeVdTeTqDcGqFqLfYpPfNvAvEvLcQvRvRvNvLcMpHlRaKgGqFaPpEvSrYgNpRqRvAvLvMqRcFqVvTvScVqKrSv...
SEPSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPLARLIHLQVAARQRLFAATAEFLGEPPDRPVPFIIGVAGSVAVGKSTTARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLRKL
2GEU_1_k12
1
-8.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0...
8200
P22906
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
MdTdMaIfNqGnYfEdQeSfDpRfEaEdKaIdDdIdLpNwLlEvSvLlElKvQvAlEcEvIpIqPdAqGlGlFsGlYvIqApGwGaSfEdDpEcWpTlLlKvQqNlRaMvAvFlHvHqRwQfIfAdPfKdAdLpSlGpIdEdKdPfEfLqNwTdEaIaFpGnIqPtLaNrThPlVeMaMaAdPeAdGlAsQlGrLsAqHhSvQcGrElKlDlTlAlRlGlLcAlAvVrGrGhLeMyAeQySeTqYqShSlVdSdIlAqEsTnAlAvAsGnGdDpArPaQyFeFyQeLdYqMaSfKpDdWvNlFlNvElSvLnLlDvEsAn...
MTMINGYEQSDREEKIDILNLESLEKQAEEIIPAGGFGYIAGGSEDEWTLKQNRMAFHHRQIAPKALSGIEKPELNTEIFGIPLNTPVMMAPAGAQGLAHSQGEKDTARGLAAVGGLMAQSTYSSVSIAETAAAGGDAPQFFQLYMSKDWNFNESLLDEAKKANVKAIILTVDATVDGYREADIKNKFTFPLPMANLIKFSEGNGQGKGIEEIYASAAQNIRPEDVKRIADYTNLPVIVKGIQTPEDAIRAIDAGAAGIYVSNHGGRQLNGGPASFDVLEDIATAVNKQVPIIFDSGVRRGSDVFKALASGADLVALGRP...
6R9V_3_k12
0
-3.3
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[0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
125132
P00431
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
EdPfKdIkHdYfRpKvDpYdKdPdSdGqFkIaIfNaNeVkTeLwNeIwNeIdHdDdNfEkTiIkViRkSiVkLtDwMmDfIgSdKpHpNhVdGlEaDwLdVkFwDfGaVaGqLwKaIfNpEfIkSdIkNqNpKhKtLdVdEdGpEvEaYwThYdDdNrEtFmLiTtIgFgSsKvFpVpPdKhSgKiFiAmFiSmStEmVtImIdHgPqEdTqNaYlAqLqTaGaLwYhKdSfKpNlIkIiVkShQqCcEpApThGrFvRsRhIvTdFiFdInDqRwPwDqMrMwAyKwYyDkVyTkVyTkAdDqKcEvKfYfPvVdLkLd...
EPKIHYRKDYKPSGFIINNVTLNINIHDNETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPHLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHNYTGNRVTLRDWFQ...
6SBR_1_k12
0
-4.4
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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...
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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...
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
P55245
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdKfDeLaNeIeSeLaPaLfKfTdKfSfIpAqPlYlErTdDlVvPcVqKaIaGfAqAwEfSfLqFwKaTaNdDqQaGqKaIiEdKgAdLqVfKdSdYwHdQdPpNdDqTfTkLiDkItEfLgKdDfNqIfKdFwQlNvGgQhKgLdTaAqEvKqVlKvSvSqLlEvNvSsMlKvKpShDpLlVsKvYlSlLaPqIwSdSdIwTdAgKdGgQrKmLiTmItKgThNpSaAgYfPqEcLnVsSlEcLsArNpPsFsMsAtIgYfDgTpDpAdKpSdDdVsNrQfTfPtViGhTlGtPqYwQgIfKdDgYgKdQhSrRfKkIt...
GKDLNISLPLKTKSIAPYETDVPVKIGAAESLFKTNDQGKIEKALVKSYHQPNDTTLDIELKDNIKFQNGQKLTAEKVKSSLENSMKKSDLVKYSLPISSITAKGQKLTIKTNSAYPELVSELANPFMAIYDTDAKSDVNQTPVGTGPYQIKDYKQSRKISLSNFKDYWQGKPKLDHITVTYQEDGNNRVRNLESQKDDLITDVPVNKVQDIENNQNLKVSKESGFRTSLLMYNHTNKKMTKSVREALDHIIDRQGIADHIYQGYAKPATSPFNDKIPYIKEPKLTKQNIEQAKMLLAKDGYTKEHPLKIKLITYDGRPE...
4OFJ_1_k12
0
-2.9
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8117
Q6P988
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5XS6_1_k12
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13849
P01857
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCC(=O)O
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GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKQHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLADLEDNWETLNDNLKVIEKA...
6JZH_1_k12
0
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46926550
P0A2K1
[CH0][=Branch1][C][=OH0][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)OC[C@H](O)CO
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PLGLKVTIVGLYLAVCVGGLLGNCLVMYVILRHTKMKTATNIYIFNLALADTLVLLTLPFQGTDILLGFWPFGNALCKTVIAIDYYNMFTSTFTLTAMSVDRYVAICHPIRALDVRTSSKAQAVNVAIWALASVVGVPVAIMGSAEIECLVEIPTPQDYWGPVFAICIFLFSFIVPVLVISVCYSLMIRRLEKDRNLRRITRLVLVVVAVFVGCWTPVQVFVLAQGLGVQPSSETAVAILRFCTALGYVNSCLNPILYAFLDENFKACFRKFLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLED...
4EA3_2_k12
0
-4.9
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174
I6Y9J2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4TT7_2_k12
0
-2.6
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5288834
Q9PFB0
[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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2Y0B_1_k12
0
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679
Q6P9V9
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7H8D_1_k12
0
-2.8
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s1118
P29320
[CH3][NH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][=CH0][Ring1][=N][NH0][Branch1][C][H][C@H1][Branch2][Ring1][N][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][N][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][CH2][Ring1][=N...
CN1C(=O)c2ccccc2N(C)C2=C1CN[C@@H](NC1=CNN(C3CCNCC3)C1)N2
TdEdTdVdGpKqFkEdFfSdRpKvDqLwIdGdHdGdAqFqAwVtVkFgKwGiRaHgRnEvKpHrDpLhEiVwAiVkKiCwIgNdKpKnNnLqApKlSsQlTlLlLlGvKqEvIcKvIpLqKvEvLdKdHdEqNqIaVkAhLfYpDdFkQdEdMdApNrSiViYmLtViMiEhYdCaNvGqGaDwLqAvDvYvLcHvAvMvRvTaLdSdElDvTlIlRlLlFaLlQlQsIvAlGvArMvRvLvLcHvSvKvGqIkIaHqRqDaLdKdPrQnNqIwLgLwShNaPvApNdPsNvSrIiRrViKhIgAhDrFrGsFvAmRdYh...
TETVGKFEFSRKDLIGHGAFAVVFKGRHREKHDLEVAVKCINKKNLAKSQTLLGKEIKILKELKHENIVALYDFQEMANSVYLVMEYCNGGDLADYLHAMRTLSEDTIRLFLQQIAGAMRLLHSKGIIHRDLKPQNILLSNPANPNSIRVKIADFGFARYLQSNMMAATLCGSPMYMAPEVIMSQHYDGKADLWSIGTIVYQCLTGKAPFQASSPQDLRLFYEKNKTLVPTIPAATSAPLRQLLLALLQRNHKDRMDFDEFFHHPFLDA
8P5I_1_k12
1
-9.6
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17472
G2QNH0
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
GdMdPdPlFlVvVvDlFlLvMlGlGlVvSlAlAlVcSlKlTqAvAlAqPlIvEvRqIlKvLcLcVqQvNpQvDvEvMcIvKvAvGvRnLdDvRdRhYqNpGdIsIvDsCsFqRcRpTqTcAvDpEpGhLnMcAsLsWnRpGpNsTvAvNvVsIvRlYrFrPlTlQrAsLqNqFrAsFqRlDvKvFqKlAvMvFvGvYdKdKcDvKvDpGpYlAvKvWnMlAvGsNqLlAqSsGqGlAvAsGlAlTvSsLcLvFvVcYqSlLvDvYvAlRvTvRvLqAvNvDlAvKvScAvKvGvGvGhAdRhQdFdNpGhLsIvDrVvYv...
GMPPFVVDFLMGGVSAAVSKTAAAPIERIKLLVQNQDEMIKAGRLDRRYNGIIDCFRRTTADEGLMALWRGNTANVIRYFPTQALNFAFRDKFKAMFGYKKDKDGYAKWMAGNLASGGAAGATSLLFVYSLDYARTRLANDAKSAKGGGARQFNGLIDVYRKTLASDGIAGLYRGFGPSVAGIVVYRGLYFGMYDSIKPVVLVGPLANNFLASFLLGWCVTTGAGIASYPLDTVRRRMMMTSKYKSSIDAFRQIIAKEGVKSLFKGAGANILRGVAGAGVLSIYDQLKILLFQVQLVESGGGLVQAGDSLRLACAASGIT...
6GCI_3_k12
0
-3.8
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444205
Q76LV2
[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
EdSaAeCdTeLpQdSdEaTdHfPaPkLaTkWaQwKeCwSeSpGvGfTaCiTeQiQaTiGwSgVkVaIfDaAqNlWqRfWfTkHaAfTrNvSdSsThNgCqYaDdGqNaTaWgSdScTvLcCpPvDdNfEaTsCvAlKvNgCiChLtDyGhAdApYcAcSqTqYfGvVwThTdSdGyNnSkLiSkIgDfFaVwThQdSdAvQhKiNdVgGkAtRkLmYfLiMpAnSdDlTqTwYfQdEwFaTqLaLeGlNkEkFkSkFwDkVkDqVqSlQlLfPdCaGqLkNwGwAfLkYkFwVwSqMwDhAgDfGlGqVcSvKpYaPvTs...
ESACTLQSETHPPLTWQKCSSGGTCTQQTGSVVIDANWRWTHATNSSTNCYDGNTWSSTLCPDNETCAKNCCLDGAAYASTYGVTTSGNSLSIDFVTQSAQKNVGARLYLMASDTTYQEFTLLGNEFSFDVDVSQLPCGLNGALYFVSMDADGGVSKYPTNTAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNANTGIGGHGSCCSEMDIWQANSISEALTPHPCTTVGQEICEGDGCGGTYSDNRYGGTCDPDGCDWNPYRLGNTSFYGPGSSFTLDTTKKLTVVTQFETSGAINRYYVQNGVTFQQPNAELGS...
4D5V_3_k12
0
-4.3
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P28845
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4J0Z_2_k12
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174
O60885
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5S9Q_1_k12
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Q825I8
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3DZV_1_k12
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2X9V_2_k12
1
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90655273
P07550
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OS(O)(O)CCN1CCOCC1
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5S5T_1_k12
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8200
Q5VVY1
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OCCOCCOCCOCCO
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4IOX_4_k12
0
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3SXF_1_k12
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444205
Q8YMJ2
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2HQM_3_k12
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753
Q07869
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6KAX_1_k12
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1031
P42212
[CH2][Branch1][Ring1][OH0][H][CH2][CH3]
CCCO
QdVfQaLwVaQkSdGaAaEaVeKaKaPaGqAaSkVdKkViSkCiKfAtSdGpYdTqFlTqNqYwGkIkSwWkVwRwQaAaPvGpQgGdLiEdWtMaGwWiIaSrAqYnKvGrNdTiNdYgAdQvKvLlQpGpRqVwTdMwTgTaDdTnSvTrSsTmAiYmMiEmLgRgSrLdRaSlDvDvTfAtVwYmYkCiAfRtPfDpYdQgVdLdGpYtDdFgWpIsGvYvYgGdMtDdVyWiGyQpGtTyTgVyIgVhSaSpAdSqTfKdGfPwSdVkFdPwLaAaPwSdSdKdSpTvSgGnGqTkAtAkLiGkCiLkVtKdDfYg...
QVQLVQSGAEVKKPGASVKVSCKASGYTFTNYGISWVRQAPGQGLEWMGWISAYKGNTNYAQKLQGRVTMTTDTSTSTAYMELRSLRSDDTAVYYCARPDYQVLGYDFWIGYYGMDVWGQGTTVIVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSTNLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYN...
7R6W_1_k12
0
-2.6
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707029
Q6DQW3
[CH1][=CH0][CH0][=Branch1][#Branch1][=CH1][CH1][=CH0][Ring1][=Branch1][ClH0][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch2][CH2][CH2][CH2][C@@H1][Ring1][=Branch1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0]
NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21
KdLdSeLlQlDvVvAlEvLcIvRlAvRvAvCfQqReVeVeVeMeVeGeAdGlIqScTvPvSlGpIdPaDdFqRdSdPpGpSgGhLqYqSvNpLlQvQvYvDvLdPpYgPrElAlIlFqEdLvPvFsFcFvHvNpPvKlPsFvFlTlLvAcKlEvLlYpPeGdNpYgKaPhNdVlTvHlYlFvLvRvLvLcHvDvKvGnLrLyLnRaLyYeTyQcNdIqDrGcLrEnRvVlSlGpIdPdApSvKrLyVdEnAfHqGaTyFlAqSkAkTaCfTpVpCpQrRdPiFdPgGsEvDvIcRnAvDcVsMnAvDsRhVfPdRaCdPp...
KLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPGSGLYSNLQQYDLPYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLLRLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVMADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLEVEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESLVELLGWTEEMRDLVQRET
4BV3_4_k12
1
-10
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
s74
Q2FZK7
[C@H1][Branch2][Ring1][Ring1][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][CH2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][Branch1][Ring1][CH1][=OH0][C@@H1][NH0][Branch1][C][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@][Branch1][C][CH3][Branch1][C][CH3][SH0][Ring1][N]
CC1(C)S[C@H]([C@H](C=O)NC(=O)COc2ccccc2)N[C@H]1C(=O)O
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2EX9_1_k12
1
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5288834
P14340
[CH3][C@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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7POA_1_k12
0
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18609349
P00157
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6EJK_1_k12
2
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679
P29965
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6SC0_4_k12
0
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56604910
Q57556
[CH2][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC(=O)OC[C@H](O)CO
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MVILGVGYFLLGLILLYYGSDWFVLGSERIARHFNVSNFVIGATVMAIGTSLPEILTSAYASYMHAPGISIGNAIGSCICNIGLVLGLSAIISPIIVDKNLQKNILVYLLFVIFAAVIGIDGFSWIDGVVLLILFIIYLRWTVKNGSAEIEENKNNPSVVFSLVLLIIGLIGVLVGAELFVDGAKKIALALDISDKVIGFTLVAFGTSLPELMVSLAAAKRNLGGMVLGNVIGSNIADIGGALAVGSLFMHLPAENVQMAVLVIMSLLLYLFAKYSKIGRWQGILFLALYIIAIASLRM
5JDL_2_k12
0
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64689
P16083
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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7BC1_2_k12
2
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753
P18031
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MEALKIALLGGGTVGSAFYNLVLERAEELSAFGVVPRFLGVLVRDPRKPRAIPQELLRAEPFDLLEADLVVEAMGGVEAPLRLVLPALEAGIPLITANKALLAEAWESLRPFAEEGLIYHEASVMAGTPALSFLETLRGSELLELHGILNGTTLYILQEMEKGRTYAEALLEAQRLGYAEADPTLDVEGIDAAHKLTLLARLLVDPGFPFAEVEAQGIARLTPEVLQKAEARGERVRLVASLFGEGGRWRAAVAPRRLPQDHPLARARGNALWVRARPLGEAFVTGPGAGGGATASGLFADLLRFLSGAPGHLPAPRARP...
6A0T_3_k12
0
-3.3
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8117
105804
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3OWR_1_k12
0
-2.9
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679
P63086
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6FRP_1_k12
0
-2.3
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[CH2][Branch1][Ring1][OH0][CH3][CH2][OH0][H]
COCCO
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SNPYQRGPNPTRSALTADGPFSVATYTVSRLSVSGFGGGVIYYPTGTSLTFGGIAMSPGYTADASSLAWLGRRLASHGFVVLVINTNSRFDGPDSRASQLSAALNYLRTSSPSAVRARLDANRLAVAGHAMGGGGTLRIAEQNPSLKAAVPLTPWHTDKTFNTSVPVLIVGAEADTVAPVSQHAIPFYQNLPSTTPKVYVELCNASHIAPNSNNAAISVYTISWMKLWVDNDTRYRQFLCNVNDPALCDFRTNNRHCQ
7VVE_1_k12
0
-2.4
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1110
P0C7B7
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
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4LUH_2_k12
0
-4.5
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s29
P84751
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CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(c5c6[nH]c(cc1[nH+]2)c(C)c6C(=O)[C@@H]5C(=O)OC)C(CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C4C)c(C)c3C(C)=O
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGAEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLLGWF...
2RCR_2_k12
1
-8.7
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126410
P11509
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10900194
P00698
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5FVN_3_k12
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4788
P49841
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2UXI_1_k12
1
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753
Q9Y233
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5EDE_1_k12
0
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7005036
Q8NRE3
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N[C@H](CCCCC(=O)O)C(=O)O
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TTASATGIATLTSTGDVLDVWYPEIGSTDQSALTPLEGVDEDRNVTRKIVTTTIDIDAAPTDTYDAWLRLHLLSHRVFRPHTINLDGIFGLLNNVVWTNFGPCAVDGFALTRARLSRRGQVTVYSVDKFPRMVDYVVPSGVRIGDADRVRLGAYLADGTTVMHEGFVNFNAGTLGASMVEGRISAGVTVDDGTDVGGGASIMGVISLGKRCLLGANSGCGIPLGDDCIIEAGLYITAGTKVLFDGSLHKASTLAGSNGLIFRRDSVSGQVVAVPNTK
5E3R_1_k12
0
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445184
P0ADC3
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5UTF_3_k12
0
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3777159
P18031
[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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7FRL_1_k12
0
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s720
P43873
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NC1NC=C2C=C(c3cccc4ccccc34)C(N3CC[C@@H](N)C3)NC2N1
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6OJH_1_k12
1
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753
Q07523
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdSqAcWcGaPlAvAvTlIvAvAfRqQwSdAqTlGqTpKvTpDtTdPgIvQlKlVhPqQfSdIkSgVkVaTfApEsErMcAvLvHvQvPdKqSfVvKlEvAsLcSqYfTdPpGfVkSdVqGqTqRfGfAlSaNdTlYdDrHqLiIqIgRlGqFdAgAdEfGpQsSaQaNqNeYaLeNqGnLhKtLpQdGaNdFdYsNgDhAdVgIdDgPsYvMqLfEgRmAkEmIwMtRaGaPdVdScVlLrYvGaKfSdSdPgGrGtLhLiNyMtVySgKdRaPaTdTpEdPwLfKwEkVwQkFwKkAaGwTdDqSgLkFtQkTtGwFi...
ESAWGPAATIAARQSATGTKTDTPIQKVPQSISVVTAEEMALHQPKSVKEALSYTPGVSVGTRGASNTYDHLIIRGFAAEGQSQNNYLNGLKLQGNFYNDAVIDPYMLERAEIMRGPVSVLYGKSSPGGLLNMVSKRPTTEPLKEVQFKAGTDSLFQTGFDFSDSLDDDGVYSYRLTGLARSANAQQKGSEEQRYAIAPAFTWRPDDKTNFTFLSYFQNEPETGYYGWLPKEGTVEPLPNGKRLPTDFNEGAKNNTYSRNEKMVGYSFDHEFNDTFTVRQNLRFAENKTSQNSVYGYGVCSDPANAYSKQCAALAPADKG...
1QFG_4_k12
0
-4.3
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5232593
P07862
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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MTDKIAVLLGGTSAEREVSLNSGAAVLAGLREGGIDAYPVDPKEVDVTQLKSMGFQKVFIALHGRGGEDGTLQGMLELMGLPYTGSGVMASALSMDKLRSKLLWQGAGLPVAPWVALTRAEFEKGLSDKQLAEISALGLPVIVKPSREGSSVGMSKVVAENALQDALRLAFQHDEEVLIEKWLSGPEFTVAILGEEILPSIRIQPSGTFYDYEAKYLSDETQYFCPAGLEASQEANLQALVLKAWTTLGCKGWGRIDVMLDSDGQFYLLEANTSPGMTSHSLVPMAARQAGMSFSQLVVRILELADAA
4C5B_1_k12
0
-2.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
53409926
P11838
[CH1][=CH0][Branch1][Branch2][CH1][=CH1][CH0][Branch1][C][CH3][=OH0][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][O][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][=Branch2]
COc1ccc2cc(C=CC(C)=O)ccc2c1
HdKqSfEvIlAlHvRlFcNvDvLvGpElKlHlFqKlGlLlVlLlVlAlFlSlQqYlLdQvQpCdPdFlEvDqHsVnKvLlVsNvEvVsTsEvFvAsKvKvCcAnAvDpEvSpAdEpNpCrDsKdSdLpHcTvLvFsGlDvKsLsCqTvVdAdTcLcRcAvTrYpGvEqLlAvDvClCsEvKdQdEpPpEsRsNlEvCsFsLlTvHpKrDdDqHaPpNpLdPdKpLdKdPdEdPqDpAvQlClAvAvFcQvEvDpPvDsKvFsLlGsKvYvLsYnEnVlAsRnRrHqPsYlFqYaGsPlElLsLvFvHlAsEvElYvKvAv...
HKSEIAHRFNDLGEKHFKGLVLVAFSQYLQQCPFEDHVKLVNEVTEFAKKCAADESAENCDKSLHTLFGDKLCTVATLRATYGELADCCEKQEPERNECFLTHKDDHPNLPKLKPEPDAQCAAFQEDPDKFLGKYLYEVARRHPYFYGPELLFHAEEYKADFTECCPADDKLACLIPKLDALKERILLSSAKERLKCSSFQNFGERAVKAWSVARLSQKFPKADFAEVSKIVTDLTKVHKECCHGDLLECADDRADLAKYICEHQDSISGKLKACCDKPLLQKSHCIAEVKEDDLPSDLPALAADFAEDKEICKHYKDAK...
6CI6_2_k12
1
-8.1
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s740
P29473
[NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][CH1][=CH1][CH0][Branch2][Ring1][Ring1][CH2][OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][CH3][=CH1][Ring1][#Branch2][=CH1][CH1][Ring2][Ring1][#Branch2][Ring2][Ring1][C]
CN(C)Cc1cccc(OCC2=CC3NC(N)=CC=C3C=C2)c1
GdPdKpFfPdRwVwKaNqWpEvLvGrSdIiTaYgDfTpLlCqAvQqSfQpQaDdGdPqCdTdPpRvRdCdLpGlSpLdVpLcPhRvKsLqQeTdRaPdSdPqGaPqPpPdAlEvQvLlLlSvQlAqRlDvFlIlNqQvYvYcSvSvIvKvRnShGpShQpAvHsEvEvRvLsQvEvVqEsAvEqVcAvSvTfGvTgYdHdLdRdEpSvEsLvVvFvGqAvKlQvAqWlRqNaAaPfRlCdVlGqRnIlQcWsGvKfLeQaVeFaDeAaRqDvCdSaSdAqQvEvMvFvTvYvIvClNvHvIlKcYqAqTqNvRqGqNaLg...
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMD...
5ADK_2_k12
1
-9.5
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174
Q3Z5I7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKV
5OR9_2_k12
0
-2.7
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s26
Q09YH7
[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
AdSqRwIdLaLwNpNlGrAdKtMhPgIlLeGeLaGeTcWqKvSpPdPlGvQqVlTlEvAlVlKlVlAlIlDlVlGpYhRqHeIyDeCeAeHvVvYsQvNrElNlEsVvGlVvAnIvQvEvKcLcRvEvQvVsVdKpRpEsEsLhFaIyVeSyKeLdWaCqTqYqHlEdKlGvLrVvKvGvArClQvKvTsLcSvDsLsKvLhDqYaLhDqLeYyLeIhHaWaPqTwGhFaKhPhGdKdEdFsFfPpLaDdEvSvGqNaVgVhPgSdDpTdNgIpLlDsTsWqAvAsMvEvEvLcVcDvEvGvLrVyKvAfIyGaIySeNl...
ASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALMSCTSHKDYPFHEEF
2PDK_1_k12
1
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18609349
P00760
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3UP1_2_k12
2
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447311
Q04609
[CH1][=Branch2][Ring1][Ring2][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][C@H1][Branch1][O][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][OH0][H]
CC(C)=CCCC(C)=CCCC(C)=C[C@@H](O)P(=O)(O)O
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1QBQ_2_k12
1
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8117
Q96255
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6CZY_3_k12
0
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s187
A0A075TRK9
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APKAVLVGLPGSGKSTIGRRLAKALGVGLLDTDVAIEQRTGRSIADIFATDGEQEFRRIEEDVVRAALADHDGVLSLGGGAVTSPGVRAALAGHTVVYLEISAAEGVRRTGGNTVRPLLAGPDRAEKYRALMAKRAPLYRRVATMRVDTNRRNPGAVVRHILSRL
3BAF_1_k12
1
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3NA2_2_k12
0
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753
Q6P9V9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMMAACDPRHGRYLTVAAIFRGR...
8DIQ_4_k12
0
-2.9
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s591
P24133
[CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH1][CH1][=CH0][Branch1][=C][OH0][C@H1][NH0][Branch1][C][H][CH2][CH1][=CH1][NH0][Ring1][#Branch1][H][CH1][=CH1][Ring2][Ring1][Ring2]
CC(=O)Nc1ccc(O[C@@H]2NC=CCN2)cc1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCqGpTpTqTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLqNpPpNpYsEvDvLsLcIvRvKdSdNqHvNsFiLwViQqAdGpNnVdQtLfRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsTrPwKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQmCwAtMcRfPnNlFrTwIiKaGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RE6_2_k12
0
-4.8
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447053
P00327
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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8A48_4_k12
0
-3.9
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439709
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4UNI_1_k12
0
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s484
Q63707
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CC1=C[C@@H](Nc2cc(F)c(C(F)(F)F)c(F)c2)N2N[C@H](C(F)(F)F)NC2N1
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4ORI_1_k12
1
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6503
Q99MN1
[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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1GU0_1_k12
2
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s1065
P56581
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NC(=O)[C@@H]1CC[C@@H](NOS(O)(O)O)CN1CO
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4WM9_1_k12
2
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10442
P00327
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCCO
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1D07_1_k12
0
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174
Q12068
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3CEA_2_k12
0
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A8E1G1
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8BTJ_2_k12
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753
778743
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OCC(O)CO
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2YFD_2_k12
0
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57506787
Q32ZE1
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2F3U_1_k12
1
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s692
P50120
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C[C@@H](OC1=C(N)NCC(C2=CN(C3CCNCC3)NC2)=C1)c1c(Cl)ccc(F)c1Cl
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5AAA_1_k12
1
-9
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446996
P76520
[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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1VZU_2_k12
2
-5.5
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753
P55859
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GETLGEKWKRQLNQLSKSEFNTYKRSGIMEVDRSEAKEGLKRGETTKHAVSRGTAKLRWFVERNLVKPEGKVIDLGCGRGGWSYYCAGLKKVTEVKGYTKGGPGHEEPIPMATYGWNLVKLHSGKDVFFIPPEKCDTLLCDIGESSPNPTIEEGRTLRVLKMVEPWLRGNQFCIKILNPYMPSVVETLEQMQRKHGGMLVRNPLSRNSTHEMYWVSCGTGNIVSAVNMTSRMLLNRFTMAHRKPTYERDVDLGAGTRHV
5IKM_1_k12
0
-3.4
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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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6GAH_3_k12
0
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77022
P06873
[NH0][=CH1][CH0][Branch1][C][IH0][=CH1][NH0][Ring1][=Branch1][H]
Ic1cn[nH]c1
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5CW1_1_k12
0
-3.7
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