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
s407
A4J5U0
[C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][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][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
MdEaRaAeEeIeLeGeVeGaTpEcLcLvYvGpEvTpLpDpTpNvTrAvEvIvAvRvSvLcKqPqYfAlLhKdVyEpRdTyLyRyVyAfDlEdVqApPvLlAlRvEvVvElEvAnFqAvRrAgRqLeVyVeLySeGaGlLlGdPlTdPpDsDrVcTnRqEvAsVvAcLsAnLvGvEfPdLkEdLaDdEvAvVlLvGvEvIlEqAvFvFvRvAvRvGvRhAgMrPdEvAsNlRsKsQlArMiRdItPpSqAwTdWwLqKdNfPpRpGdTsAhPtGkWtWwVgRqKdGpGsKhDtLyViLyLyPyGhPdPcPvErWrRpPvMs...
MERAEILGVGTELLYGETLDTNTAEIARSLKPYALKVERTLRVADEVAPLAREVEEAFARARLVVLSGGLGPTPDDVTREAVALALGEPLELDEAVLGEIEAFFRARGRAMPEANRKQAMRIPSATWLKNPRGTAPGWWVRKGGKDLVLLPGPPPEWRPMWQEVLPRLGLPRRPYAERVLKTWGIGESEIVERLGPLFVREEEVEVGTYPKVHGVEVVVRGREDRVAELAERIKKKLLKEVWGEGEMTLAEAVKRRMEREGATLSTMESLTGGLLGAEITRVPGASRFYLGGVVSYSVGAKARFGVPQDLLSRTVSAETA...
4CT9_2_k12
1
-7.4
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174
Q76LV2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHQIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHQIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
5I3M_2_k12
0
-2.6
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7370
Q9TV66
[CH1][=CH1][CH1][=CH0][Branch1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][N]
NS(=O)(=O)c1ccccc1
HdWaGaYcGdKpHvNrGrPlEvHnWcHcKvDvFqPvIcAsKqGpEfRfQaSdPdVaDeIaDeTpHvTqAaKaYaDdPpSpLfKfPdLkSdVwSqYqDpQqAwTkSwLwRkIwLaNaNaGlHhAwFiNkVtEaFtDpDqSpQdDqKhAtVwLiKdGtGgPvLdDdGaTiYwRhLwIgQiFkDtFkHwWaGaSpLdDqGqQaGtSdEaHyThVyDnKpKgKhYgAgAmEkLmHkLgVkHtWfNhTcKvYqGpDdFqGvKsAlVlQvQaPlDqGgLiAeViLeGmIaFgLeKhVaGdSaAaKqPvGlLcQvKvVvVlDvVcLc...
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFDFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
4JSA_1_k12
2
-5
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4OC5_1_k12
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5AG0_1_k12
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Q988D4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MVTSPALRDVHVPHAYPEQQVDLGEITMNYAEAGDPDRPAVLLIPEQTGSWWSYEEAMGLLSEHFHVYAVDLRGQGRSSWTPKRYSLDNFGNDLVRFIALVVKRPVVVAGNSSGGVLAAWLSAYSMPGQLRGVLCEDPPFFASELVPAHGHSVRQGAGPVFELFRTYLGDQWSVGDWEGFCRAAGASASPMARSFVADGIPQHLQEYDPEWARVFYEGTVGLSCPHERMLGQVKTPVLLTHHMRGIDPETGNLLGALSDEQALRARRLMDSAGVTVDYESVPDASHMMHQSAPARYVEIFTRWAAALA
8CLO_1_k12
0
-3
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447053
Q9KGN8
[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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DIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVN...
4AQD_5_k12
0
-4.7
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s538
Q6P988
[NH0][Branch2][Ring1][#Branch2][CH0][=CH0][CH2][NH0][Branch1][C][H][NH0][Branch1][C][CH3][CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][Ring1][=N][CH2][CH2][C@@H1][CH0][=Branch2][Ring2][S][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][NH0][Ring1][#Branch1][CH2][C@@][CH2][CH2][C@@][Branch2][Ring1][C...
CC1=CC(N2CC[C@@H]3C(=C(C)NN3C[C@]34CC[C@](NC(=O)[C@@H]5COCCN5)(CC3)CC4)C2)=C2CNN(C)C2N1
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SRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESFQGLQNLTKINLNHNPNGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFCEKTNIEDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDLSFNYIKGSYPQHINISRNFSKL...
8PFI_3_k12
1
-13.1
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5281
P05413
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1HMR_1_k12
2
-6
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s59
P07949
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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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3LST_2_k12
1
-8
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6347167
P14779
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NC(=[NH2+])c1ccc2ccccc2c1
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4FU8_3_k12
2
-6.9
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753
P28720
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5I06_1_k12
0
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4061431
Q02127
[CH0][Branch1][S][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][#Branch2][=OH0]
Cc1ccc(NC(=O)Nc2cccc(C(=O)O)c2)cc1
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HMARYDSLLQALGNTPLVGLQRLSPRWDDDGPHVRLWAKLEDRNPTGSIKDRPAVRMIEQAEADGLLRPGATILEPTSGNTGISLAMAARLKGYRLICVMPENTSVERRQLLELYGAQIIFSAAEGGSNTAVATAKELAATNPSWVMLYQYGNPANTDSHYCGTGPELLADLPEITHFVAGLGTTGTLMGTGRFLREHVANVKIVAAEPRVPELYDPEILTARYSVGAVDAVRRTRELVHTEGIFAGISTGAVLHAALGVGAGALAAGERADIALVVADAGWKYLSTGAY
5I6D_2_k12
1
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s17
P9WGR1
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753
412807
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8OLJ_2_k12
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444205
P01857
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4WI6_2_k12
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62551
Q59478
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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3CEK_1_k12
0
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753
P0A951
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5XUH_1_k12
0
-3.2
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s94
Q9WCE1
[OH0][=CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][#Branch1][CH3][CH2][C@][CH2][C@H1][Ring1][Ring1][CH2][CH2][CH2][Ring1][=Branch1]
CC1=CCNC=C1NC(=O)C[C@@]12CCC[C@@H]1C2
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GC1_2_k12
2
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174
Q12051
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7RYN_2_k12
0
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s407
Q4H4E7
[C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][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][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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MRLLVGNDWSEELAEPTGSTGWAVQRLVWFARDGDVLVLPVAPQEEFLAYVTSLTGTRRSSLTVVVPPPGRLGAGALTADRLADPRFLAALREAFAGRPVHEVFALWPDAVVADLADALGCPEALEGHDFLTQSGGLIGSSKAAFRALAAGAGVALPAGAVCADRRRAHRHVTRLLDEGSPVILKQDYGSGSDGNEILSRTPGLALRGARALRVLADSAALDAYLDERWDWLTEGGRHRVVVERYHPGSRAYFAEFWISDGGVRLGGHGEMRYRPLPDSQVMPAPDLDQAQLDDLVEGGRRLCVALHALGYRGVLSADAV...
3WVR_1_k12
1
-8.4
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s600
Q9I6D1
[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][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch...
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3X1K_2_k12
1
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s639
Q9ZF99
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][O][C@H1][CH2][CH2][NH0][Branch1][C][H][CH2][Ring1][=Branch1][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C(O)[C@H](Cc1ccccc1)[C@H]1CCNC1
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STGVQDCYRGDGQSYRGTLSTTITGRTCQSWSSMTPHWHRRIPLYYPNAGLTRNYCRNPDAEIRPWCYTMDPSVRWEYCNLTRCPVTES
8TCE_1_k12
0
-4.9
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90642936
P14324
[CH0][Branch2][Ring1][=Branch2][CH2][C@@H1][Branch1][O][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][=CH0][Branch1][#Branch2][C@@H1][Branch1][C][CH3][C@H1][Branch1][C][CH3][CH3][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][...
CC(C)[C@H](C)c1[nH]c2ccc(-c3ccccc3)cc2c1CC(P(=O)(O)O)P(=O)(O)O
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4QXS_1_k12
1
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174
Q6FDK3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4HM7_1_k12
0
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174
P9WER8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SHMCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEARKTKKKSHMCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEARKTKKKIK
3G9I_1_k12
0
-2.3
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81462
P12821
[C@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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8BEQ_5_k12
2
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90655273
Q6FLB1
[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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3PJP_2_k12
0
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17589598
P31947
[CH2][Branch2][Ring1][Branch2][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][ClH0][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][Branch2][=OH0][OH0][CH0][=CH0][Branch1][O][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][N]
O=C(COc1ccccc1P(=O)(O)O)Nc1cccc(Cl)c1Cl
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4DHU_1_k12
2
-6
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445395
P26392
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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MDIISVALKRHSTKAFDASKKLTPEQAEQIKTLLQYSPSSTNSQPWHFIVASTEEGKARVAKSAAGNYVFSERKMLDASHVVVFCAKTAMDDVWLKLVVDQEDADGRFATPEAKAANDKGRKAWADMHRKDLHDDAEWMAKQVYLNVGNFLLGVAALGLDAVPIEGFDAAILDAEFGLKEKGYTSLVVVPVGHHSVEDFNATLPKSRLPQNITLTEVMDIISVALKRHSTKAFDASKKLTPEQAEQIKTLLQYSPSSTNSQPWHFIVASTEEGKARVAKSAAGNYVFSERKMLDASHVVVFCAKTAMDDVWLKLVVDQED...
3X22_1_k12
1
-10.1
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753
O31567
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdAaGaVaLdGaNfAqAfAqAfDdPdGdPdPqTwRdPwAaHaNaAaApGpVaSpPpEgMiVwQiVaPgAlEaAwQqReIeVeVeLlSaGlDaQlLcDvAlLcClAlLnGvLnQlSnRsIyVqAeAyAaLdPaNpSpSdSdSfQhPdSpYlLsGhTdTsVrHrDpLhPhGhVqGyThRsSqAdPgDnLlRvAvIvAlAvAsHqPtDqLeIyLeGhSaQcGcLrTcPrQvLcYvPvQvLvAvAvIsAhPtTyVhFhTyAyAdPfGwAlDvWsElNvNvLsRcGrVsGcArAnTnAnRnInAvAvVsDvAvLlIvTvGvFlAl...
GAGVLGNAAAADPGPPTRPAHNAAGVSPEMVQVPAEAQRIVVLSGDQLDALCALGLQSRIVAAALPNSSSSQPSYLGTTVHDLPGVGTRSAPDLRAIAAAHPDLILGSQGLTPQLYPQLAAIAPTVFTAAPGADWENNLRGVGAATARIAAVDALITGFAEHATQVGTKHDATHFQASIVQLTANTMRVYGANNFPASVLSAVGVDRPPSQRFTDKAYIEIGTTAADLAKSPDFSAADADIVYLSCASEAAAERAAVILDSDPWRKLSANRDNRVFVVNDQVWQTGEGMVAARGIVDDLRWVDAP
7UQ0_1_k12
0
-2.5
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445318
P01008
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
GdRaEaQfWqApSdRqLvGlFlIlLvAlAlMlGlSqAqVaGaLcGlNqIfWqRvFlSqYlVlTcGfEvNlGqGaAaAqFlLvLvVlYlLvGvFcIcAvLlIqGnIlPlIlVlLlAlElFlTlIlGqRaRvAqQlSaDfAlVqGcSsFcEcKrLpApPnGpKdPpWlKsVvAlGsLvMlGqVqAvAlGlFlLlIvLlSlFcYlGlVlIvAlGlWvIlLvFvYlLlFvNcYlIvTvGvQnLlWqSaAaPdApEcGgFlGvGrFvFvEqGcFqIlAqNpPqTpLsPsLlFvWsQsAvLvFlMlIvAlTlIlWvIqVqAlIlGg...
GREQWASRLGFILAAMGSAVGLGNIWRFSYVTGENGGAAFLLVYLGFIALIGIPIVLAEFTIGRRAQSDAVGSFEKLAPGKPWKVAGLMGVAAGFLILSFYGVIAGWILFYLFNYITGQLWSAPAEGFGGFFEGFIANPTLPLFWQALFMIATIWIVAIGVKKGIERSNKILMPLLGVLLIALAIYSLTLGGAKEGLAFLFSPDWSALKDPGVYLAAISQAFFTLSLGMGALITYGSYVSKDSRLPGAAVSVAGLDTAFAIIAGIMIFPAVFALGLSPSGGPGLVFVVLPDIFDSIRLGPIVGIAFFILLGAAALSSAVS...
6YU2_1_k12
0
-3.7
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753
V5TDY7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdAqGlAdGdAdMdTdIvVlNsRvIvRvTsDlVlVvNvVvAcKvSvFqGvAaEdYaSdEvAvVqIvDvQlIcFcQvGlFcGsEvKvFcTrNpTfGfFkAkIwRkVwQwNdKwRpNpQdKgViDwCiNkIiRkYtGkEdAqKdEfNdCqLvAvWvDvIsAcRvEvSsGvLqLdSdDdQdGvHaPlVlDvTcLqIvQvElMvFsQvAqIaPtAaIrAmYkGmAwDmFaDtIrNrYrGhLtVfKkIiWkHgLfPhKqIwVdPfVvEvEsAvFvKsIrPvSsLaPaKpSlVvNvAvHcIpDvFvFcKvKvYlHvLqDgAtLfCg...
SAGAGAMTIVNRIRTDVVNVAKSFGAEYSEAVIDQIFQGFGEKFTNTGFAIRVQNKRNQKVDCNIRYGEAKENCLAWDIARESGLLSDQGHPVDTLIQEMFQAIPAIAYGADFDINYGLVKIWHLPKIVPVEEAFKIPSLPKSVNAHIDFFKKYHLDALCALTVDYRNKSTNLYFDAHHPEQRTTQFYKNILQSQQFEVPSDEVLEILVNCPEIAVTFNWSSPGIERMCFYTAFVNRETVPQHINPVLKKFAQEAPALLDNPGFLVGWSFGPKKGTYIKIDVDYHGLVVPSFFHMHNLPLP
5YNV_2_k12
0
-3.4
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4369116
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90655273
Q8I5R7
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7VC5_2_k12
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5232593
P30656
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5C6F_1_k12
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s686
O43741
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CC1NC=C(COP(=O)(O)O)C(CNCCCC[C@H](N)C(=O)O)=C1O
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6WNN_2_k12
1
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8200
Q83884
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5O0X_4_k12
0
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8158
P04191
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)O
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6GT3_2_k12
0
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11006
Q8CM25
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC
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METLKITVYIVVTFFVLLFVFGFLSGDPARNPKRKD
5H2F_5_k12
0
-3.2
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174
P29375
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DQ7_1_k12
0
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64960
P49419
[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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2VH9_3_k12
0
-4.9
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8ORW_1_k12
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3776
P43405
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
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1ML6_2_k12
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s679
P36897
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5QIK_2_k12
1
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802
P55345
[NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][#C]
O=C(O)Cc1c[nH]c2ccccc12
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ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVGKRLSAVVSYPNGDSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLKSNTNALHFMFNQFSKDQKDLILQGDATTGTEGNLRLTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIKSPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN
6VB8_1_k12
2
-5.1
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s366
Q2QLC0
[CH0][=Branch2][Ring1][Ring1][=CH1][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][C][CH3][=CH0][Branch1][C][CH3][NH0][Ring1][Branch2][H][CH0][=CH0][Branch2][Ring1][P][CH1][=CH1][CH0][Branch2][Ring1][#Branch1][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1]...
Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C
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2RFS_1_k12
1
-10.8
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s556
Q9X278
[CH0][Branch1][=N][NH0][Branch1][C][CH3][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH3][=CH1][C@H1][CH0][=Branch2][Ring1][=C][=CH1][NH0][Branch1][C][H][CH1][=CH0][Ring1][#Branch1][NH0][Branch1][P][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch1][H][CH1][=CH1][Ring2][Ring1...
CN(C1=C[C@H]2C(=CNC=C2NC(=O)Cc2cccc(Cl)c2)C=C1)S(C)(=O)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgAdGpNpVdQtLwRgVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYdDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFSGFRKMAFPSGKVEG...
7GML_2_k12
1
-7.4
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90655273
P00374
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2PNF_2_k12
0
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s984
P00415
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7XWT_1_k12
2
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174
Q9UIF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4CUS_1_k12
0
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11005
P21066
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5EZU_1_k12
2
-6.5
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s601
P9WNY5
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COc1ccc([C@@H]2NN(C3CCN(C(=O)CN4C(=O)CCC4=O)CC3)C(=O)[C@@H]3CC=CC[C@@H]32)cc1OC
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6FV9_1_k12
1
-9.6
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54294271
P16442
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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6RFC_2_k12
0
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753
P69936
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdVwQaLwVaQkSdGaAaEaVeKaKaPaGfAaPkVdKkViSkCiEfTiSdGdYdRqFlSqDqYwNkVkHwWkVkRwQdAdPvGpQdGdPiEgWtIaGwRiIaSrPqNpSvGrGdTiKdYgAdQpKvFqQpGpRfVkTdMkTgRdDdMnSvMrNsTmAiYmMiEmLgSgGrLdRdSqDvDpTfAtVwYmYkCiVkRtGaHaCgDrGpTpTgCgShRdAiYdWiGyQpGtTyLtVyTgVhSaSpAdSdTaKdGaPwSdVkFdPwLqAaPwSdSpGvTkAiAkLiGwCiLkVtKdDfYgFdPdEdPdVkTdVkSdWkNpSvGp...
EVQLVQSGAEVKKPGAPVKVSCETSGYRFSDYNVHWVRQAPGQGPEWIGRISPNSGGTKYAQKFQGRVTMTRDMSMNTAYMELSGLRSDDTAVYYCVRGHCDGTTCSRAYWGQGTLVTVSSASTKGPSVFPLAPSSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKDVVMTQSPLSLPVTPGEPASISCRSSQSLLHRSGHKYLHWYLQRPGQSPQVLIYLGSNRASGVPDRFSGSGSGTDFTLKISRVEAEDVGLYYCMQTLQTPWTF...
6H06_1_k12
0
-4.6
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446996
P03437
[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
SdTdAdTdLdCdLdGdHdHdAfVdPpNdGwTaLwVaKdTdIpTvDdDpQtIfEtVfTrNdAwTdEwLqVaQaSeSdSfTpGqKaIaCaNcNpPdHwRhIeLaDeGqIvDqCdTdLvIvDcAcLlLqGaDqPpHvCnDvVvFqQaNfEdTfWgDqLeFyVeEdReSpKnAhFdSgNqCaYfPaYaDdVePdDpYpAvSvLvRsSwLqVvAqSqSqGgTtLsEhFwIdTfEdGdFwTdWwTpGqVwTdQkNqGdGfSdNlAsCrKdRdGpPpGdStGhFhFgSpRfLwNiWwLiTfKgSdGpSqTaYqPdVkLdNkVtTkMf...
STATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGIHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEK
2YPG_6_k12
0
-3.4
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s76
Q06DK7
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
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LLSDKNVAIIGGGPVGLTMAKLLQQNGIDVSVYERDNDREARIFGGTLDLHKGSGQEAMKKAGLLQTYYDLALPMGVNIADKKGNILSTKNVKPENRFDNPEINRNDLRAILLNSLENDTVIWDRKLVMLEPGKKKWTLTFENKPSETADLVILANGGMSKVRKFVTDTEVEETGTFNIQADIHQPEINCPGFFQLCNGNRLMASHQGNLLFANPNNNGALHFGISFKTPDEWKNQVDFQNRNSVVDFLLKKFSDWDERYKELIHATLSFVGLATRIFPLEKPWKSKRPLPITMIGDAAHLMPPFAGQGVNSGLVDALIL...
3V3N_1_k12
1
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64960
P13726
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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2ZP0_1_k12
0
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12684718
P06276
[C@H1][Branch1][#Branch2][CH2][S@@][Branch1][C][CH3][=Branch1][C][=OH0][=OH0][Branch1][Ring1][OH0][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CS(=O)(=O)C[C@@H](O)c1ccccc1
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7GPH_2_k12
0
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5231521
O50174
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NC(=O)C1=CC=CNC1
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MERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQ
4RMJ_3_k12
2
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64689
P47929
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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7RDG_1_k12
0
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753
P12011
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2YIL_1_k12
0
-2.5
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131857538
Q9UM73
[C@@H1][Branch1][Ring1][SH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][SH0][Ring1][O]
O[C@H]1[C@H](O)CS[C@@H]1S
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4QT3_1_k12
0
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s17
Q10471
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OCCN1CCN(CCS(O)(O)O)CC1
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6BN3_1_k12
2
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9824580
P13751
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Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2
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2QM9_1_k12
1
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDcMqLqNpPhNdYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgArGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPpNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GB4_1_k12
0
-1.7
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753
P05656
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PELPEVETVRRELEKRIVGQKIISIEATYPRMVLTGFEQLKKELTGKTIQGISRRGKYLIFEIGDDFRLISHLRMEGKYRLATLDAPREKHDHLTMKFADGQLIYADVRKFGTWELISTDQVLPYFLKKKIGPEPTYEDFDEKLFREKLRKSTKKIKPYLLEQTLVAGLGNIYVDEVLWLAKIHPEKETNQLIESSIHLLHDSIIEILQKAIKLGGSSALGSTGKMQNELQVYGKTGEKCSRCGAEIQKIKVAGRGTHFCPVCQQK
6RNR_2_k12
0
-3.2
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s398
P9WKI7
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][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][Ri...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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QFVSNVSHELRTPLTSLRSYIEALSDGAWKDPEVAPGFLKVTQEETDRMIRMINELLSRVDMELVNINEMFNYVLDRFDMILKKDKYYTIKREFTKRDLWVEIDTDKFTQVLDNIMNNAIKYSPDGGVVTCRLLETHNQVIISISDQGLGIPRADLGHVFDRFFRVDKQGGTGLGLAISKEVVQMLGGRIWVDSVEGKGSTFYISLPYE
4ZKI_1_k12
1
-10
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64689
P35557
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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3VEV_2_k12
1
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s27
P80572
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1YC2_3_k12
1
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s1133
P29274
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6XE3_4_k12
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439709
P09382
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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6B94_3_k12
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573
P00798
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SNSIFATNRDQESSGFAWWAGNARLINLSGKLLGAHVAHAGLIVFWAGAMTLFELAHFIPEKPMYEQGLILIPHIATLGWGVGPGGEVVDTFPFFVVGVVHLISSAVLGFGGVYHAIRGPETLEEYSSFFGYDWKDKNKMTTILGFHLIVLGIGALLLVAKAMFFGGLYDTWAPGGGDVRVITNPTLDPRVIFGYLLKSPFGGEGWIVSVNNLEDVVGGHIWIGLICIAGGIWHILTTPFGWARRAFIWSGEAYLSYSLGALSMMGFIATCFVWFNNTVYPSEFYGPTGPEASQAQAMTFLIRDQKLGANVGSAQGPTGL...
7YQ2_7_k12
1
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64960
O30360
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1N3P_2_k12
2
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77487
P03951
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][CH2][CH0][=Branch1][C][=OH0][OH0][H]
COC(=O)CCC(=O)O
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6IQ6_1_k12
0
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259994
P00698
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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6ADF_1_k12
0
-3.1
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7059422
A2QKT4
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O=c1ccn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1
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PGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPA
4V31_1_k12
2
-6.8
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164513263
P0DTC1
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CNC(=O)Nc1ccc(C(=O)N[C@@H]2c3cccc(O)c3C[C@@H]2C(=O)O)cc1
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VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
5SQI_2_k12
1
-8.7
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753
Q60151
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5JCZ_2_k12
0
-3.6
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s29
P21836
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][=C][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][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][SH0][H][OH0...
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]1O)[C@@H](O)C(=O)NCCC(=O)NCCS
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6KKW_1_k12
1
-8.6
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767
P29274
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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4B3E_1_k12
0
-2.6
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s507
P28845
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=C...
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2ILT_1_k12
1
-11.1
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s309
O35305
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O=C1N2C=C(c3ccc(O)cc3)NC(Cc3ccccc3)=C2N[C@@]1(Cc1ccc(O)cc1)OO
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8C6O_1_k12
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7KNP_1_k12
0
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444205
L0DSL2
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1DEO_1_k12
0
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s837
P24397
[OH0][=S@][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][S][NH0][Branch1][C][H][CH2][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][=CH0][Branch1][C][CH3][CH1][Ring2][Ring1][Ring1][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1]
CC1=C(NCCCN2CCOCC2)NS(=O)(=O)C1c1cccc(Cl)c1
VdTdLkCdSdPdTdEpDvDqWvPvGlMlFqLvLqAqApAvSfFdTpDhFrIpGhPdEvSlAvTvAlWvRcTvLqVfPdTvDrGqAkVmVfVdRqDdGvShEgVtVfGwMiAkLgYwMgDfLwRwLfTaVfPfGpElVfVtLfPtTeAtGeLiSdFsVgAdVgAhPpTvHcRpRpRvGcLvLvRvAvMrClAvEvLnHlRvRvIcAvDvSvGpYgPqVkAyAkLaHfAdSpEdGdGpIdYcGvRvFvGqYkGaPfAaTfTkLkHwEkLwTkVfDqRlRvFpAwRdFfHdApDpAqPpGdGdGdLdGdGdSaSqVkRdLkVf...
VTLCSPTEDDWPGMFLLAAASFTDFIGPESATAWRTLVPTDGAVVVRDGSEVVGMALYMDLRLTVPGEVVLPTAGLSFVAVAPTHRRRGLLRAMCAELHRRIADSGYPVAALHASEGGIYGRFGYGPATTLHELTVDRRFARFHADAPGGGLGGSSVRLVRPTEHRGEFEAIYERWRQQVPGGLLRPQVLWDELLAEAKAAPGGDRESFALLHPDGYALYRVDRTDLKLARVSELRAVTADAHCALWRALIGLDSMERISIITHPQDPLPHLLTDTRLARTTWRQDGLWLRIMNVPAALEARGYAHEVGEFSTVLEVSDG...
5EC4_1_k12
1
-9.3
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