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
176
P07711
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
PdQdIdTdLvWpKdRfPqLwVwTwIkKaIfGqGnQdLiKdEiAeLgLeDdTaGpAdDaDaTwVeIeEeEdMdSdLhPpGdRdWwKdPwKdMwIdGaGdVpGpGgFiIdKiVwRtQwYgDaQqItIwImEaItAnGnHaKiAdItGgTiVyLtVyGyPhTdPpVgNgIyIhGyRdNvLvLcTvQvIrGpAdTdLdNdFd
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGVGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
2AVS_2_k12
0
-2.5
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s693
P02699
[C@@H1][Branch2][Ring1][=N][CH2][NH0][Branch1][=Branch2][CH2][CH2][CH2][NH0][Branch1][C][CH3][CH3][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][#C][NH0][CH1][CH0][=Branch2][Ring1][C][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C]...
CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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PLKVEKFATANRGNGLRAVTPLRPGELLFRSDPLAYTVCKGSRGVVCDRCLLGKEKLMRCSQCRVAKYCSAKCQKKAWPDHKRECKCLKSCKPRYPPDSVRLLGRVVFKLMDGAPSESEKLYSFYDLESNINKLTEDKKEGLRQLVMTFQHFMREEIQDASQLPPAFDLFEAFAKVICNSFTICNAEMQEVGVGLYPSISLLNHSCDPNCSIVFNGPHLLLRAVRDIEVGEELTICYLDMLMTSEERRKQLRDQYCFECDCFRCQTQDKDADMLTGDEQVWKEVQESLKKIEELKAHWKWEQVLAMCQAIISSNSERLPD...
5HI7_1_k12
1
-9
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997
Q8CI52
[CH2][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C(=O)Cc1ccccc1
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SDPTHLISKRAAGRTSVSDKPPANFKPHEKPLALSYGMPNHGFFPIDSIDVNLVDYPFQKITPQSTVHISRHTTDPKLIDLARGLQYAAVEGHAPLLQFARDFIIRTHKPNYDDWNVFITTGASDGLNKAADVFLDDGDVILVEEFTFSPFLRFSDNAGAKAVPVKINFDNDSDGIDLTQFVDLLENWEKHYPNLPKPKALYTIATGQNPTGFTQSLEFRKKIYDLAVKYDFAIIEDDPYGYLTLPKYEKPNLEIDDYLKNHLTPSYLELDTTGRVLRVETFSKLFAPGLRLGFIVGHKEVIDAVKNYSDVVNRGASGLT...
6HNV_3_k12
2
-6.7
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174
P11609
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3GMM_5_k12
0
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447053
P15813
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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3TZV_3_k12
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s190
P30556
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CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](COC=C[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)COP(=O)(O)O
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1X0K_3_k12
0
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s13
P40261
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][R...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
KdEaPqYdYdRdAdVqQdDcEvIlEvLvYvRvAvGcYvEvAvRlIaPeMeMeLeKaGaPdTpGqCqGcKpSvRvFsVvEvHnMnAqWvKvLvNvRfPdLeIfTeIaAeCaNaEaDpMpTdAqSvDcLcVlDvGhPrLvTlVvAcAqRaIrGlAgIeCyYeLyDeEpIpVqErAyRdQvDvTnIlVcVqIcHvPcLcTlDdHpRqRnVwLgPaLpEpKpKvGdEgLiVgErAgHdPpDnFyQhIyVyIySyYyNnDnLdKdQpSvTrKvQvRsFhGdAyLdDyFtDyYhPhKpPlDvIvElAlEvIvVlScHvElAqGvVh...
KEPYYRAVQDEIELYRAGYEARIPMMLKGPTGCGKSRFVEHMAWKLNRPLITIACNEDMTASDLVDGPLTVAARIGAICYLDEIVEARQDTIVVIHPLTDHRRVLPLEKKGELVEAHPDFQIVISYNDLKQSTKQRFGALDFDYPKPDIEAEIVSHEAGVDKDTAEKLVQIAQKARNLKGHGLDEGLSTRLLVYAGKLIAKGVDARAACTMTLVNPITDDVDMRDALDTVVKTFF
5C3C_1_k12
1
-9.4
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12388
P02945
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC
IdTvGvRdPvElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAvFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTlIsLcAlLlVnGvAlDsGnIlMlIsGvTlGqLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSvMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GAC_9_k12
0
-3.9
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s126
Q07869
[CH0][=Branch1][C][=OH0][CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][Ring1][#Branch1][CH1][=CH1][CH2][CH2][CH2][C@H1][Branch1][C][CH3][OH0][Ring2][Ring1][=Branch1]
C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)CCC(=O)O1
GdNqIpFlAlNvLlFqKvGpLlFpGlKpKdEaMaReIeLeMeVeGeLaDpApAlGqKpTvTlIlLlYcKvLnKvLpGvEdIdVdTdTdIpPdTdIpGdFdNdVwErTkVdEdYsKrNsIySmFyTtVyWdDyVpGdGdQdDpKvIcRpPvLvWcRlHvYvFlQqNpThQqGaLyIeFyVgVgDaSqNqDpRpEvRcVlNlEvAsRlEvEvLvMvRvMvLcApEnDpEnLcRlDrAhVaLyLeVyFeAqNeKpQpDvLdPpNrAgMdNdApAvEvIsTcDvKsLsGvLvHvSpLdRdHsRhNhWyYdIyQfAyTyCyAsTn...
GNIFANLFKGLFGKKEMRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEYKNISFTVWDVGGQDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDELRDAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLYEGLDWLSNQLRNQSKTLQRNRKMAMGRKKFNMDPKKGIQFLVENELLQNTPEEIARFLYKGEGLNKTAIGDYLGEREELNLAVLHAFVDLHEFTDLNLVQALRQFLWSFRLPGEAQKIDRMMEAFAQRYCLCNPGVFQSTDTCYVLSYSVIMLN...
1R8Q_1_k12
1
-11.9
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Q9NV35
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OCCN1CCN(CCS(O)(O)O)CC1
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Q6JHU9
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OCCN1CCN(CCS(O)(O)O)CC1
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7RE7_6_k12
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6912
Q2U325
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7YO6_2_k12
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4XZJ_1_k12
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65064
P05656
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6S2G_4_k12
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444205
P27115
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8DGG_1_k12
0
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s605
Q9VYD1
[C@@H1][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH1][=OH0][Branch1][#Branch2][CH2][CH2][SH0][CH2][NH0][Branch1][C][H][H][SH0][SH0][CH2][CH2][OH0][H]
NCSCC[C@@H](CCCCC=O)SSCCO
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SNVLDGLKYAPSHEWVKHEGSVATIGITDHAQDHLGEVVFVELPEPGVSVTKGKGFGAVESVKATSDVNSPISGEVIEVNTGLTGKPGLINSSPYEDGWMIKIKPTSPDELESLLGAKEYTKFCEEEDAAH
1HTP_1_k12
0
-4.1
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638153
P37610
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][NH0][Branch1][C][H][H]
NCC[C@@H](N)C(=O)O
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KNPISPTIPLDRDGVFHGFLKLPHSRDDSAWGSVMIPLTVIKNGAGPTALLTGANHGDEYEGPVALHELAATTSAEDVTGRLIIVPAFNYPAFRAGSRTSPIDRGNLNRSFPGRPDGTVTEKIADYFQRTLLPMADLAVDFHSGGKTLDFVPFAAAHILEDKATQAACFAAMKAFNAPYSVELLEIDSAGMYDTAVEEMGKVLVTTELGGGGSSSARSNAIAKKGLRNVLIHAGILKGEMQLDETVNLTMPDDDCFVFSEGDGLFEMMIDLGAPVAKGDLLARVWPLDRTGQPPVEYRARRAGLVISRHFPGLIKSGDCV...
6TWM_1_k12
0
-4.8
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159055
P00183
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CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2
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2FEU_1_k12
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8172
P33590
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7NDZ_3_k12
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702
P0DOX7
[CH3][CH2][OH0][H]
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8E5S_2_k12
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4BVM_3_k12
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439407
P22734
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5P9O_3_k12
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s1072
P00749
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CC[C@H]1CNCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21
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1OWD_1_k12
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6503
P9WPA7
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NC(CO)(CO)CO
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PVLLKSTETGQYLRINPDGTVDGTRDRSDTHIQFQISPEGNGEVLLKSTETGQYLRINPDGTVDGTRDRSDTHIQFQISPEGNGEVLLKSTETGQYLRINPDGTVDGTRDRSDTHIQFQISPE
3O4B_1_k12
0
-3.7
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133053945
P04191
[OH0][Branch2][Ring1][Ring2][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][C@H1][Branch1][Branch2][OH0][CH0][=Branch1][C][=OH0][CH2][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH3]
CCC(=O)O[C@H](COC(C)=O)CO[P@](=O)(O)OCC[N+](C)(C)C
MdEqAqAlHlSqKdSaTlEvEvClLcAvYvFlGvVhSdElTqTaGwLaTePpDvQsVlKvRvHqLcEvKvYaGnHwNfEaLaPdAdEdEdGdKdSdLdWvErLqVlIvEvQlFcEvDaLqLlVnRvIvLlLvLvAlAlCvIlSlFcVvLlAlWvFqEpEdGpEdEpTfIvTlAsFrVvEqPsFvVvIsLvLvIlLsIvAvNsAsIvVvGsVvWvQvEvRvNpAaEdNdAlIlEvAvLlKcEvYlEaPdEqMwGfKwVfYgRhAnDvRdKsSdViQdRiIdKgAlRrDsIdVgPaGfDtIkVgEkVdAfVaGpDdKrVdPs...
MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLA...
4UU1_3_k12
0
-4.5
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25396473
P06276
[NH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][CH1][=CH1][CH1][=CH1][CH0][Ring1][=Branch1][=CH1][Ring1][#Branch2][Branch2][Ring1][=Branch2][CH2][C@@H1][CH2][CH2][CH2][NH0][Branch1][=C][C@H1][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH2][Ring1][=Branch2][CH2][Ring1][#C][CH2][CH2...
COCCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1
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IIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNK...
4TPK_6_k12
1
-11.9
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s634
P0A2K1
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][C][CH2][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][N]
CC1NC=C(COP(=O)(O)O)C(CN[C@@H](CO)C(=O)O)=C1O
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7JTT_5_k12
1
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753
Q6V4S5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5K6X_2_k12
0
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73188
P0DV45
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NC(=O)CP(=O)(O)O
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2AT1_1_k12
2
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8117
P14340
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
7G9Y_2_k12
0
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10472685
Q8DIQ1
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C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
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2A3I_1_k12
1
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s748
Q02970
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HHLVPRGSYKVGIWGFGAMGSGIAKNILSKKNLKLVGVHDFREEYIEKDVGELLGLGKIGIKVYPDPITMVKQTDPDLVVIATNSFISVVKDQIISILKENKNVITIAEEMAFPFSKDPKAANEIDTVAKDHNVSVLGTGVNPGFVLDTLIITLTGICLNVQRIKAARINDLSPFGPTVMETQGVGTTPEEFKQGIKSGKIVGHIGFEQSIHMIAKALGWEIDRIEQKREPIISNVMRETKYVKVQPGMVAGCNHTAKAFYKNELLIELEHPQQVLPHLENVQTGDYITIQGDPDISMGINPEIPGGKGTIAIATNMIPS...
6G1H_1_k12
1
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174
O07347
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5RZM_1_k12
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s775
E7FI45
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4XZ3_1_k12
1
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s213
P15379
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5XAB_3_k12
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439709
O07347
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3A2L_3_k12
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4369116
Q16798
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4CTT_3_k12
1
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119435
Q8KSC8
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C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O
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5BKB_1_k12
1
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679
P0DOX5
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7H7J_1_k12
0
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s383
Q13464
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COc1cccc(CC(=O)NC2NC(C3=CC(N)NC=C3)=CS2)c1
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SFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKLLSKFEMIKAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSGYYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLICAFLTDREVRLGRNGVEEIK...
5UZJ_1_k12
1
-8.2
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P11717
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50925432
Q16539
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3AN4_1_k12
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5281
Q9NPB1
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6JYA_1_k12
0
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176
O24313
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4BAP_1_k12
0
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996
Q00456
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
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3Q3O_1_k12
2
-5.9
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s642
Q72JJ7
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CC1NC(NCc2c(F)cccc2F)=C2C(C3=CC(N)NC=C3)=CNC2N1
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7A5N_1_k12
1
-10.2
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10394
P9WHK7
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Ring1][Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCc1ccc(O)cc1
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4ALB_1_k12
2
-7
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174
Q5JCZ1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GAMAEEQMRLPSADVYRFAEPDSEENIIFEEGIPIIKAGTVIKLIERLTYHMYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAPLSAELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESITKIIQRKKIARTFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTFEQIPSRQKK...
5OVD_1_k12
0
-2.3
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8194
Q32E34
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC=O
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DKDLSTWQTFRRLWPTIAPFKAGLIVAGVALILNAASDTFMLSLLKPLLDDGFGKTDRSVLVWMPLVVIGLMILRGITSYVSSYCISWVSGKVVMTMRRRLFGHMMGMPVSFFDKQSTGTLLSRITYDSEQVASSSSGALITVVREGASIIGLFIMMFYYSWQLSIILIVLAPIVSIAIRVVSKRFRNISKNMQNTMGQVTTSAEQMLKGHKEVLIFGGQEVETKRFDKVSNRMRLQGMKMVSASSISDPIIQLIASLALAFVLYAASFPSVMDSLTAGTITVVFSSMIALMRPLKSLTNVNAQFQRGMAACQTLFTILD...
6BPP_10_k12
0
-4.4
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753
O00481
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TKQITLYTATFSPYAHRVRIALEEAGAEYTTYDVDILRNMPDWFPLVNPLKKIPAMTFGGPEVPPDQPSPESAKIAESLAMLEFIADLFPDAKLLPTDPVLRARARTFMALYENYVNGQFRDVWFLGTPADPLLQALEMLQGALPPDGGFAAGEWSIADAAVIPFLARMFPYLEAGLGLYSKEDGVKMRKAMASERFARIRQYVRDCRARPSFANTWAGDAEQVEAAKTVPMLRVGEHHHHTKQITLYTATFSPYAHRVRIALEEAGAEYTTYDVDILRNMPDWFPLVNPLKKIPAMTFGGPEVPPDQPSPESAKIAESL...
8AX0_3_k12
0
-3.6
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6503
P06276
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8HAR_2_k12
0
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445184
Q59288
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1HMU_2_k12
2
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2093
P20533
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6JYE_2_k12
1
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753
Q9SJL9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdAdHaSdPdPpGpHdHqSkVdTkGdRcPdSdVpNpGpLpAdLdAiEdYiVdIgYdRdGpEvQvAdYdPcEdYdLdIdTdYdQdIdMdRdPdEd
MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
5NSX_2_k12
0
-2.7
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7156967
Q03736
[C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH3]
CCCC[C@H](O)[C@@H](O)CO
LdEaIaIqGaRdPdQdPpGpGdTdGdFfQgPaSaAfSfPvVlAlTvQlIvHrWvLlDcGvFvIvLvVvIvIvAvAvIvTvIvFvVvTvLvLvIvLvYvAcVcWvRcFcHpEcKvRnNpKvVdPdAdRdFdTdHdNdSvPvLvEvIvAvWvTvIvVvPvIvVvIvLvVvAvIsGvAvFsSvLpPvVsLvFvNvQfQaEdIaPdEdAfDpVwTeVwKeVwTeGqYdQvWhYwWiGwYiEaYgPvDvEqErIdSiFdEiSkYfMfIqGqSpPvAvTnGpGhDpNlRdMdSdPpEvVsEqQvQlLqIvEvAqGpYhSgRvDvEc...
LEIIGRPQPGGTGFQPSASPVATQIHWLDGFILVIIAAITIFVTLLILYAVWRFHEKRNKVPARFTHNSPLEIAWTIVPIVILVAIGAFSLPVLFNQQEIPEADVTVKVTGYQWYWGYEYPDEEISFESYMIGSPATGGDNRMSPEVEQQLIEAGYSRDEFLLATDTAMVVPVNKTVVVQVTGADVIHSWTVPAFGVKQDAVPGRLAQLWFRAEREGIFFGQCSELCGISHAYMPITVKVVSEEAYAAWLEQHHHH
3OMA_3_k12
0
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753
P09874
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdKdSdKpLdPdKpPvVvQqDvLlIlKcMqIlFlDvVvEvSvMvKqKvAvMvVvEvYlEqIaDdLcQvKvMpPnLlGvKpLdSdKdRvQlIlQlAvAlYqSlIlLlSqEvVvQvQvAvVqSvQvGpSpSdDpSvQvIqLvDvLsSlNvRvFsYcTvLsIgPpHgDhFdGpMpKdKdPrPdLgLqNhNyAlDvSsVsQlAsKvVqEvMvLsDvNvLvLnDlIlEnVvAsYvScLqLlRpGvGaSdDdDdSpSvKdDdPpIrDvVrNlYvEvKqLlKqTkDdIkKdVwVdDdRcDpSpEvEvAnEvIvIvRqKlYlVqKvNf...
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5HA9_1_k12
0
-3.6
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17208
Q9K499
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CC[N+](CC)(CC)Cc1ccccc1
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8SU5_2_k12
2
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s602
Q96MU7
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CNC1NC(Cl)Nc2c1n[nH]c2Cc1cccc(Cl)c1
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8Q4W_1_k12
1
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174
Q17427
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8IY2_2_k12
0
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s1007
P00388
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5URD_3_k12
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679
P49888
[OH0][=S@@][Branch1][C][CH3][CH3]
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4Y4X_1_k12
0
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P00760
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7AKQ_2_k12
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y3R_2_k12
0
-2.5
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679
O15164
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5H1U_2_k12
0
-2.1
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5232593
Q5LRI5
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7ABU_2_k12
0
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s45
P04191
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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5K30_5_k12
2
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s1
Q8DIQ1
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8IR8_11_k12
2
-5.8
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753
P26361
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdSdAdMpGlEaPaDdYpEdVdDdEpDvIlFlRfKqKlRaLeTaIeMaDqLdHaPqGlApGnKvTqKqRhIdLvPlSnIvVvRvEvAcLvKvRvRvLfRqTeLeIeLeAdPaTfRlVqVsAvAvEvMnEcEvAnLnRpGpLdPqIeRaYeQpTdPpAsVdKdSdDdHhTpGvRpEdIsVyDyLyMdCyHlAlTvFvTlTlRqLlLlSdSdThRdVdPdNqYgNqLeIyVeMyDeEpAqHqFdTlDfPlCsSsVqAlAsRqGlYvIvSnTvRcVrEnMvGrEsAyArAyIyFyMyTdAnTaPhPqGpSrIaDaPlFaPdQd...
GSAMGEPDYEVDEDIFRKKRLTIMDLHPGAGKTKRILPSIVREALKRRLRTLILAPTRVVAAEMEEALRGLPIRYQTPAVKSDHTGREIVDLMCHATFTTRLLSSTRVPNYNLIVMDEAHFTDPCSVAARGYISTRVEMGEAAAIFMTATPPGSIDPFPQSNSPIEDIEREIPERSWNTGFDWITDYQGKTVWFVPSIKAGNDIANCLRKSGKRVIQLSRKTFDTEYPKTKLTDWDFVVTTDISEMGANFRAGRVIDPRRCLKPVILTDGPERVILAGPIPVTPASAAQRRGRIGRNPAQEDDQYVFSGDPLKNDEDHAH...
2JLZ_1_k12
0
-2.7
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53932567
P69907
[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
QdAaGaFcDdLpLvNpDpGpRdPsEqTlLrWlLlGvIvGlTlLvLlMlLvIvGlTlFvYvFlIvAvRvGcWvGpVdTdDqKpElAvRvEvYlYsAvIlTqInLvVlPsGvIvAvSnAvAlYsLvAcMvFnFvGvInGqVwTdEwVaEqLaApSvGrTdVtLdDtIdYrYlAsRvYlAvDsWqLlFrTnTvPlLsLlLvLvDsLlApLvLlAlKpVdDdRpVvTlIsGcTlLlInGvVlDsAnLlMlIsVvTlGcLsIcGlAqLrSdKnTyPlLvAsRvYvTvWsWlLvFvSsTvIvAsFvLvFvVnLlYvYcLsLvTpSv...
QAGFDLLNDGRPETLWLGIGTLLMLIGTFYFIARGWGVTDKEAREYYAITILVPGIASAAYLAMFFGIGVTEVELASGTVLDIYYARYADWLFTTPLLLLDLALLAKVDRVTIGTLIGVDALMIVTGLIGALSKTPLARYTWWLFSTIAFLFVLYYLLTSLRSAAAKRSEEVRSTFNTLTALVAVLWTAYPILWIVGTEGAGVVGLGIETLAFMVLDVTAKVGFGFVLLRSRAILGET
2Z55_1_k12
2
-5
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s203
P06010
[CH1][Branch1][#Branch2][NH0][CH2][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch1][NH0][CH1][Branch1][N][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][Ring1][#C][CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][=CH1][NH0][Ring1][P][H]
CC1=CC(N2CCCCCC2)N2NC=C(c3ccc(F)cc3)C2N1
RdYdTdKdEvDvIlLlKvGdEdIdPwElHeIeAeIeIeMqDdGdNqGqRvWvAqKvKvRvSvLhPhRsIlAvGsHlHvElGlMlKvVlVvKvRlTvTvKvLvAsNqEvLsGnVrKaVeLyTeLyYeAqFaSeTlEvNnWvKpRpPdKvMvEsVvDvFsLsMlKcLsPqElEvFsLcNvTvYcLlPvEvLcVvEvEsNlVeQaVeReIeIdGaDdEcTvApLrPdAvHvTsLvRvAsIrEvKvAsVnQvDsTnAvQpNrDrGgMhIyLyNyFyAyLhNhYdGfGqRvTvEqIlVvSqAlAvKvSvLqAvEvKcVvKvEvGv...
RYTKEDILKGEIPEHIAIIMDGNGRWAKKRSLPRIAGHHEGMKVVKRTTKLANELGVKVLTLYAFSTENWKRPKMEVDFLMKLPEEFLNTYLPELVEENVQVRIIGDETALPAHTLRAIEKAVQDTAQNDGMILNFALNYGGRTEIVSAAKSLAEKVKEGSLNIEDIDESLFSTYLMTESLQDPELLIRTSGEIRLSNFMLWQVAYSEFVFTDVLWPDFKEDHFLQALGEFQQRGR
7JLM_2_k12
1
-13
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679
P9WJF1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GCY_1_k12
0
-2.4
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s617
Q8IU60
[NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Branch1][=C][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch1][OH0][CH1][Ring1][S][C@H1][CH2][CH2][Ring1][Ring1]
C1CCCC(NC2NNC(C3CC3)O2)CC1
GdVfPaTkYeGaAaIfIeLaDaEaTvLnEfNkVtLkLwVfQaGwYdLdAvKrSrGfWiGaFgPqKmGdKgVdNdKpEpEdAdPrHlDvCrAhAqRvEsVqFcEqEgTwGvFdDgIcKnDvYqIfCdKpDvDaYwIdEwLdRqIdNpDnQyLiAyRiLhYtIyIgPyGhIhPhKpDvTdKhFtNdPhKpTdRpRnEtItRvNdImEdWmFdSgIlEvKpLdPaClHdRfNdDaMpTvPvKvSvKdLgGdLgAdPdNdKrFcFvMnAhInPpFcInRvPvLvRvDvWsLcSvRvRvFpGd
GVPTYGAIILDETLENVLLVQGYLAKSGWGFPKGKVNKEEAPHDCAAREVFEETGFDIKDYICKDDYIELRINDQLARLYIIPGIPKDTKFNPKTRREIRNIEWFSIEKLPCHRNDMTPKSKLGLAPNKFFMAIPFIRPLRDWLSRRFG
5QOZ_1_k12
2
-6.6
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s714
Q9H2K2
[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][CH1][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][CH2...
NC(=O)C1CCCN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
PdLdSaLdPdLdDdLdAdPdGpLdVdDdGpDvTvFvLcSvIvMvGlAaLvPkTfGfVkTwVwVkTwTfLaGaPpDvGrEhPiYaGtLaTiCfSgAqAkCdSfVdSdKdAvPqPtLkLiLkVtCkIaNfRpDpSdRpVrLvKvArLcLvEvRqGqEkFiAkViNfVgLfRwGaGvGlEvSvTlSnAvRlFrAhAdPpVdDpDpRsFcRvDvVqRdWwEfPfGdSpApGnGgViPtVdMrSpApDgVgVqAwHmAfEmCfRgVfApAdAwLyDdAdGpDrHiTiImVtImGtArVtVpAdGiGdPgRnPvEpVrPdSgPtLw...
PLSLPLDLAPGLVDGDTFLSIMGALPTGVTVVTTLGPDGEPYGLTCSAACSVSKAPPLLLVCINRDSRVLKALLERGEFAVNVLRGGGESTSARFAAPVDDRFRDVRWEPGSAGGVPVMSADVVAHAECRVAAALDAGDHTIVIGAVVAGGPRPEVPSPLMYWRRSYARWPMPPEPLSLPLDLAPGLVDGDTFLSIMGALPTGVTVVTTLGPDGEPYGLTCSAACSVSKAPPLLLVCINRDSRVLKALLERGEFAVNVLRGGGESTSARFAAPVDDRFRDVRWEPGSAGGVPVMSADVVAHAECRVAAALDAGDHTIVIG...
8CT0_2_k12
1
-8.4
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53932567
P02945
[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
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TGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGE
5ZIM_1_k12
0
-3.4
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s599
Q04615
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CC(=O)O[C@H](CO)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
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QPVNQPILAAARSLHDEARKWSSKGNDIIAAAKRMALLMAEMSRLVRGGSGTKRALIQCAKDIAKASDEVTRLAKEVAKQCTDKRIRTNLLQVCERIPTISTQLKILSTVKATMLGTNISDEESEQATEMLVHNAQNLMQSVKETVREAEAASIKIRTDAGFTLRWVRKTPWNQPVNQPILAAARSLHDEARKWSSKGNDIIAAAKRMALLMAEMSRLVRGGSGTKRALIQCAKDIAKASDEVTRLAKEVAKQCTDKRIRTNLLQVCERIPTISTQLKILSTVKATMLGRTNISDEESEQATEMLVHNAQNLMQSVKETV...
5L0G_1_k12
2
-5.2
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9818005
Q60318
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1EHK_1_k12
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64960
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1UZ0_1_k12
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s668
P0C186
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4KEQ_3_k12
1
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Q8Y8D7
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MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIE
6RC1_1_k12
2
-6.4
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447315
P02883
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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ATFEIVNRCSYTVWAAASKGDAALDAGGRQLNSGESWTINVEPGTNGGKIWARTDCYFDDSGSGICKTGDCGGLLRCKRFGRPPTTLAEFSLNQYGKDYIDISNIKGFNVPMNFSPTTRGCRGVRCAADIVGQCPAKLKAPGGGCNDACTVFQTSEYCCTTGKCGPTEYSRFFKRLCPDAFSYVLDKPTTVTCPGSSNYRVTFCPTA
6S1E_1_k12
0
-3.6
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8200
P00760
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
CdSdFdEvSvLvVvDvQvRvIvKvEvAvLvSvRpQpEdPdKkTdIkSdCkTdSkVfTkSdSfGdRfLkAtSfCdPdApGqMwVfVfTpGaCkAdCfGpYpGrCqGrSdWwDdIdRdNpGrNtTiCiHgCgQdCdSpVdMgDgWmAmSmAtRmCiCmRhMiAd
CSFESLVDQRIKEALSRQEPKTISCTSVTSSGRLASCPAGMVVTGCACGYGCGSWDIRNGNTCHCQCSVMDWASARCCRMA
1RH7_1_k12
0
-3.2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P0DTC1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCfMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVrIlCdTdSpEpDcMfLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNsFmLwViQqArGpNnVdQtLwRgVfIdGdHwSdMaQfNaCgVmLiKiLtKgVtDpTgAtNrPpKsTnPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIaDdYpDrCyVtShFtCa...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
8JCN_3_k12
0
-3.4
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753
P24627
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4OZ2_1_k12
0
-3.9
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s805
P18031
[C@@H1][Branch1][Ring2][CH2][OH0][CH3][NH0][Branch1][=Branch2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH3][C@@H1][CH2][CH2][C@@][Ring1][=N][Branch1][Ring1][OH0][H][CH2][CH2][Ring1][Branch2]
COC[C@@H]1N(S(C)(=O)=O)[C@H]2CC[C@]1(O)CC2
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7FQQ_1_k12
0
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444734
P95468
[CH2][Branch2][Ring1][Ring1][CH2][OH0][CH2][C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][H][CH2][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CCCCCCCCO[C@@H](CO)COCCCCCC[C@@H](C)CCCCCCCC(C)C
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1P8H_1_k12
0
-3.7
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s396
F8G0P2
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4YMK_1_k12
1
-8.1
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s209
Q02293
[CH2][Branch2][Ring1][Ring2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
CC(C)=CCCC(C)CCCC(C)CCO[P@](=O)(O)OP(=O)(O)O
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2BED_1_k12
1
-7.6
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284
Q6TGC4
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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GANLHLLRQKIEEQAAKYKHSVPKKCCYDGARVNFYETCEERVARVTIGPLCIRAFNECCTIANKIRKE
4P3B_1_k12
0
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50909913
P07607
[OH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH3][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
CCCCCC(=O)OC[C@H](O)CO
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PCFRPTNITLEERRLIASPWFAASFCVVGLASNLLALSVLAGATRSSFLTFLCGLVLTDFLGLLVTGTIVVSQHAALFEWHAVDPGCRLCRFMGVVMIFFGLSPLLLGAAMASERYLGITRPFSRPAVASQRRAWATVGLVWAAALALGLLPLLGVGRYTVQYPGSWCFLTLGAESGDVAFGLLFSMLGGLSVGLSFLLNTVSVATLCHVYHGRDSEVEMMAQALGIMVVASVCWLPLLVFIAQTVLRNPPAMSPAGQLSRTTEKELLIYLRVATWNQILDPWVYILFRRAVLRRLQPRLADLEDNWETLNDNLKVIEKA...
6IIU_1_k12
0
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180
P0DTC1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][CH3]
CC(C)=O
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3ZVW_2_k12
0
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974
P04642
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
NC(=O)C(=O)O
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5ES3_1_k12
0
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s791
A0A1D6LAB7
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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4KBF_1_k12
2
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1174
O18598
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O=c1cc[nH]c(=O)[nH]1
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1JLS_1_k12
0
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5288834
P29475
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C[C@H](O)CC(C)(C)O
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