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
753
P29274
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
LdEdPfPdPdSaTpFfQdPwLaCfHaPpLcVlEvEvVlSlKcEvVqDlGvYvFcLvQvHqWpNdFdPpNdEpKvArRnKvKlFlVsAqAqGsFlSlRrVlTlCrLlYlFqPnKqAfLdDpDvRqIsHsFlAsCsRlLvLsTsVlLvFvLvIlDlDvLvLlElYfMdSaFlEvEvGlSlAvYvNvEvKvLqIqPcIlSlRvGvDnVdLqPfDpRvSvIhPrVsEsYvIsIsYnDvLsWsEvSvMlRcAvHvDpRvEvMlAsDvEqIlLrEvPlVvFvLlFlMsRnAlQlTsDdRcTvRqAvRdPdMdGaLpGvGvYlLlEv...
LEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRVTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISRGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSKHLSVVNDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVLFVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSV
4KVD_1_k12
0
-3.6
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5287495
P02872
[ClH0][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH0][Ring1][#Branch1][CH0][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][N]
O=C(O)c1cc(-c2ccc(Cl)cc2Cl)ccc1O
CdPqLeMkVeKaVeLaDeApVvRvGrSaPtAqIfNfVwAkVkHwVkFwRfKqApAvDvDgTdWtEhPtFqAfSiGdKgTaShErSrGrEmLdHdGdLgTdTdEqEvEsFpVeEwGtIkYmKkViEwIiDqTvKqScYsWvKvAvLvGpIdSgPaFdHdErHiAdEiVdViFdTtApNqDpSvGhPgRwRrYkTyIwAyAkLyLdSdPrYdSdYmSdTiTdAiVdViTgNd
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
2B77_1_k12
0
-4.9
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679
P41182
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
AdDvSpCdIdQdFdTvRcHvAvSqDvVvLlLqNvLqNvRvLcRlSvRvDvIhLpTfDqVaVwIeVdVaSqRnEdQiFgRtAhHhKlTvVlLlMlAvCqSfGpLvFsYvSvIqFcTvDdQpLvKsCvNpLdSrVyIdNyLdDdPnEvIqNdPpEvGlFvCvIqLvLvDvFcMsYsThSvRdLgNpLdRdEpGvNcIlMvAnVvMlAvTvAcMvYvLrQvMrEvHvVsVvDvTvCsRvKvFvIvKvAvSvEd
ADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE
6TOK_2_k12
0
-1.6
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679
Q5R5H1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLAHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFE...
5R9J_1_k12
0
-2.1
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753
P29597
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKA...
5AQU_1_k12
0
-3.7
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753
P21675
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2INB_1_k12
0
-2.8
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444655
P60016
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
SdWdSpHdPpQpFpEqKvIpEdGdRwYaKwVeTwLeKqTePpSvGgDtKdTiIdEtChPgAqDvTaYqIqLvDvArAcEvEvAvGvLdDdLaPfYdSdCpRlGqGqVaCaSlSgCwAkGwKfVwApAdGaTdVkDdQqSvDrQhSdFhLdDdDpAvQcMvGvNrGgFiVdLrTrCsVrAiYgPgTpShDrCtTyIiQyTtHpQcEsEvAvLdYd
SWSHPQFEKIEGRYKVTLKTPSGDKTIECPADTYILDAAEEAGLDLPYSCRGGVCSSCAGKVAAGTVDQSDQSFLDDAQMGNGFVLTCVAYPTSDCTIQTHQEEALY
7AKT_1_k12
0
-4
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s316
P55366
[NH0][Branch1][C][H][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][C@@][Ring2][Ring1][Branch1][Branch1][C][CH3][CH3]
CC1(C)N[C@@H](N)N[C@@H](N)N1c1ccc(Cl)cc1
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6HNC_2_k12
1
-7.2
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311
A4W515
[C@@][Branch1][#Branch1][CH2][CH0][Branch1][C][OH1][=OH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][OH1][Branch1][#Branch1][CH2][CH0][Branch1][C][OH1][=OH0][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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3O2V_2_k12
0
-4
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728521
O81395
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O=C(O)c1ccccc1-n1cccc1
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6NPI_1_k12
2
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s108
P08810
[CH1][=Branch1][#C][=CH1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Ring1][Branch2][ClH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2]
Oc1cc(O)cc(C=Cc2ccc(O)cc2Cl)c1
CdPlLeMkVeKaVeLaDeAvVvRvGgSaPgAqIaNfVwAkVkHwVkFwRfKqAdApDvDrTdWtEdPgFqAfSiGdKtTaShErSrGrEmLdHdGdLgTdTdEqEvEpFpVeEwGgIkYmKkVmEkIiDqTpKqSvYsWqKvAvLvGvIdSgPaFdHdErHtAdEmVdViFdTtAaNqDpSpGhPgRwRrYkTyIwAyAkLyLdSdPrYdSdYiSdTiTdAiVdVtTgNdPd
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP
5U49_1_k12
2
-5
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174
Q6GDZ1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6YG2_1_k12
0
-2.1
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174
717069
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2W5O_1_k12
0
-2
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s499
P49058
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6T0G_2_k12
1
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s77
P06746
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NC1=C2NCN([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)C2NCN1
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1MQ2_2_k12
2
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753
O60885
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MDIKINDITLGNNSPFVLFGGICVLESLDSTLQTCAHYVEVTRKLGIPYIFKASFDKANRSSIHSYRGVGLEEGLKIFEKVKAEFGIPVITDVHEPHQCQPVAEVCDVIQLPAFLARQTDLVVAMAKTGNVVNIKKPQFLSPSQMKNIVEKFHEAGNGKLILCERGSSFGYDNLVVDMLGFGVMKQTCGNLPVIFDVTHSLQGGRRAQALDLALAGMATRLAGLFLESHLLEDFLIRIKALDDLIKSQPILTI
3FYP_1_k12
0
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439352
652530
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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3NB2_2_k12
0
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444205
B9W4V6
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6EKZ_2_k12
0
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7TS8_1_k12
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7FEK_1_k12
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890
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5IJJ_2_k12
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s520
P15121
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2IQ0_1_k12
1
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174
P14350
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3OP7_1_k12
0
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8F4I_2_k12
1
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s588
P87174
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O=C(NCc1ccc([C@H]2NC(=O)c3ccccc3N2)cc1)OCc1ccccc1
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4UI4_1_k12
1
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753
O26232
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VMDVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAITVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIESIKDLL
3PBV_1_k12
0
-2.8
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3LDJ_2_k12
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55219745
P00491
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5KO5_2_k12
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5A9H_1_k12
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s150
P40859
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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STHFDVIVVGAGSMGMAAGYQLAKQGVKTLLVDAFDPPHTNGSHHGDTRIIRHAYGEGREYVPLALRSQELWYELEKETHHKIFTKTGVLVFGPKGESAFVAETMEAAKEHSLTVDLLEGDEINKRWPGITVPENYNAIFEPNSGVLFSENCIRAYRELAEARGAKVLTHTRVEDFDISPDSVKIETANGSYTADKLIVSMGAWNSKLLSKLNLDIPLQPYRQVVGFFESDESKYSNDIDFPGFMVEVPNGIYYGFPSFGGCGLKLGYNTFGQKIDPDTINREFGVYPEDESNLRAFLEEYMPGANGELKRGAVCMYTKT...
1L9D_2_k12
1
-12.8
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8117
P0C0Y9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5X8G_1_k12
0
-2.6
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767
P13249
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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TLPKAEAKELSAFVQSCVEYKTNVCFTDVAAYESNQKGVLSSGLAVLVGTHKQLRDPAVQRLPFYNPAVAEAIERVKEGGTYGVLVEGLANAAGSKFVRVVVGEVPTKASRNNCPARPDVVTALVTAALDEVKEPNTTVDVFVLSNAVLPIAAAVARCGKHNFSAKDGAAAAAYNSGKVSRLQVVFPEPPAIPPKDLEAVATSTQLCQRLVDAPPNLLTTATFTEIAQGYAKALGFDVDVICGDDLCERGYGGIYSVGKAAFEAPRLVTLLYTPKGTPVKKVSLVGKGIVYDCGGLALKPADYMKLMKHDMGGAAAVFCG...
5NTD_2_k12
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446996
P47929
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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7TKZ_2_k12
0
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s81
P40337
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CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(C2=C(C)NCS2)cc1
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5NVY_1_k12
1
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753
O14757
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8D61_1_k12
0
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12391
Q81JP2
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GAH_10_k12
0
-3.4
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25314371
P11838
[OH0][CH2][C@H1][OH0][C@@H1][Ring1][Branch1][C@H1][Branch1][#Branch2][SH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring1][#C][N@@+1][Branch1][C][H][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O[C@H]1[C@H]([NH2+]Cc2ccccc2)[C@H]2CO[C@H](O2)[C@@H]1Sc1ccccc1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5QBS_4_k12
1
-7.8
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s480
O60885
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N[C@@H](CC1=CNCN1)C1NC(=CC2=CCC(=O)C=C2)C(=O)N1CC=O
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HHMSAIKPDMKINLRMEGNVNGHHFVIDGDGTGKPFEGKQSMDLEVKEGGPLPFAFDILTTAFNRVFAEYPDHIQDYFKQSFPKGYSWERSLTFEDGGICIARNDITMEGDTFYNKVRFHGVNFPANGPVMQKKTLKWEPSTEKMYVRDGVLTGDITMALLLEGNAHYRCDSRTTYKAKEKGVKLPGYHLVDHCIEILSHDKDYNKVKLYEHAVAHSGLPDN
4LJD_1_k12
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s135
Q81GI3
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3OJF_2_k12
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5288834
P09211
[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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3WAN_1_k12
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4Y3X_4_k12
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46936292
Q8DIQ1
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CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
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5V2C_6_k12
1
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58913786
P0DTC2
[CH1][Branch1][Ring1][OH0][H][=CH1][OH0][CH3]
COC=CO
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ADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIMVPN...
6JGR_2_k12
0
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s632
P93243
[OH0][CH1][Branch1][=Branch1][C@H1][CH2][CH2][Ring1][Ring1][NH0][Branch1][C][H][CH0][Branch2][Ring1][C][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Ring1][Branch2][H][=CH0][Ring2][Ring1][C][NH0][CH1][=CH1][CH1][=CH1][Ring1][Branch1]
c1ccn(C2=C(C3NNNN3)NC(C3CC3)O2)c1
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5AOK_2_k12
1
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444205
Q04609
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6EZ9_1_k12
0
-3.8
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3434748
P20797
[NH0][Branch1][C][H][Branch1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH3][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1]
CN(C)S(=O)(=O)Nc1ccc(Cl)cc1
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5AHG_2_k12
2
-6.1
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s608
Q5DRC2
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OS(O)(O)CC[NH+]1CCOCC1
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8A1I_2_k12
0
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177
A1WUH0
[CH1][=Branch1][C][=OH0][CH3]
CC=O
RdMvKvQvLvEvDvKvVvEvEvLvLvSvKvNvYvHvLvEvNvEvVvAvRvLvKcKvLvVvGdEpRd
RMKQLEDKVEELLSKNYHLENEVARLKKLVGER
4DME_1_k12
0
-1.6
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91474
P22680
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH0][=Branch1][C][=OH0][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][=N][Ring1][#Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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SRRRQTGEPPLENGLIPYLGCALQFGANPLEFLRANQRKHGHVFTCKLMGKYVHFITNPLSYHKVLCHGKYFDWKKFHFALSAKAFGHRSIDPMDGNTTENINDTFIKTLQGHALNSLTESMMENLQRIMRPPVSSNSKTAAWVTEGMYSFCYRVMFEAGYLTIFGRDLTRRDTQKAHILNNLDNFKQFDKVFPALVAGLPIHMFRTAHNAREKLAESLRHENLQKRESISELISLRMFLNDTLSTFDDLEKAKTHLVVLWASQANTIPATFWSLFQMIRNPEAMKAATEEVKRTLENAGQKVSLEGNPICLSQAELNDL...
3V8D_1_k12
1
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s74
P09772
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SDENDVVIIGGGPGGYVAAIKAAQLGFKTTCIEKRGALGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGVKVSNVEIDLAAMMGQKDKAVSNLTRGIEGLFKKNKVTYVKGYGKFVSPSEISVDTIEGENTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALSEIPKKLVVIGAGYIGLEMGSVWGRIGSEVTVVEFASEIVPTMDAEIRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTVEPSAGGEQTIIEADVVLVSAGRTPFTSGLNLDKIGVETDKLGRILVNERFSTNVSGVYAIGDVIPGPM...
1DXL_1_k12
1
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11129517
P00489
[C@@H1][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][H][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][#Branch1]
O=C(N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(F)(F)F
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QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPE...
1WW3_2_k12
1
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753
P43133
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HHHHDSPVLMVYGLDQSKMNCDRVFNVFCLYGNVEKVKFMKSKPGAAMVEMADGYAVDRAITHLNNNFMFGQKLNVCVSKQPAIMPGQSYGLEDGSCSYKDFSESRNNRFSTPEQAAKNRIQHPSNVLHFFNAPLEVTEENFFEICDELGVKRPSSVKVFSRSSSGLLEWESKSDALETLGFLNHYQMKNPNGPYPYTLKLCFSTAQHA
3TO8_1_k12
0
-3.5
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174
P76121
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3HMZ_1_k12
0
-2.2
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6503
P02794
[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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4DYY_2_k12
0
-3.5
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8141
P33517
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
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FTRWFMSTNHKDIGVLYLFTGGLVGLISVAFTVYMRMELMAPGVQFMCAEHLESGLVKGFFQSLWPSAVENCTPNGHLWNVMITGHGILMMFFVVIPALFGGFGNYFMPLHIGAPAMAFPRMNNLSYWLYVAGTSLAVASLFAPGGNGQLGSGIGWVLYPPLSTSESGYSTDLAIFAVHLSGASSILGAINMITTFLNMRAPGMTMHKVPLFAWSIFVTAWLILLALPVLAGAITMLLTDRNFGTTFFQPSGGGDPVLYQHILWFFGHPEVYIIVLPAFGIVSHVIATFAKKPIFGYLPMVYAMVAIGVLGFVVWAHHMY...
3OMI_2_k12
0
-4.1
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Q4WAW9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5KRV_1_k12
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8172
O67099
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OCCOCCOCCO
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5XHE_2_k12
0
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92209528
Q9KER1
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6YVL_1_k12
1
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8117
Q6B9X6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4KUJ_1_k12
0
-3.3
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5819
P84751
[CH0][Branch1][S][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH0][Branch1][C][IH0][=CH0][Branch2][Ring1][Ring2][OH0][CH0][=CH1][CH0][Branch1][C][IH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][IH0][=CH1][Ring1][#Branch2][CH0][Branch1][C][IH0][=CH1][Ring2][Ring1][N]
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
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EVKLEESGGGLVKLGGSLKLSCAASGFTFSSYYMSWVRQTPEKRLELVAAINSNGGSTYYPDTVKGRFTISRDNAKNTLYLQMSSLKSEDTALYYCARGDYYGSSLYYYAMDYWGQGTSVTVSSAKTTPPSVYPLAPGSNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDIVLNQSPAIMSASPGEKVTMTCNSSSSVSYMHWYQHKPGSSPRLLIYDTSNLASGVPARFSGSGSGTSYSLTISRMEAEDAATYYCQQRSSYPLTFGAG...
5MHE_2_k12
2
-6.9
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s681
Q83IY4
[C@H1][Branch2][Ring1][N][CH2][OH0][C@@H1][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][Branch2][Ring1][Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2]...
CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
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NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMYASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYW
3ILQ_2_k12
1
-8.5
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90655273
Q32JT0
[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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HHASIRLADLAQQLDAELHGDGDIVITGVASMQSAQTGHITFMVNPKYREHLGLCQASAVVMTQDDLPFAKSAALVVKNPYLTYARMAQILDTTPQPAQNIAPSAVIDATAKLGNNVSIGANAVIESGVELGDNVIIGAGCFVGKNSKIGAGSRLWANVTIYHEIQIGQNCLIQSGTVVGADGFGYANDRGNWVKIPQIGRVIIGDRVEIGACTTIDRGALDDTIIGNGVIIDNQCQIAHNVVIGDNTAVAGGVIMAGSLKIGRYCMIGGASVINGHMEICDKVTVTGMGMVMRPITEPGVYSSGIPLQPNKVWRKTAAL...
4IHH_1_k12
0
-4.7
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177
300520
[CH1][=Branch1][C][=OH0][CH3]
CC=O
KdPdNdGdLdLdIdTdDdFdPd
KPNGLLITDFP
6MYE_1_k12
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]
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[0,0,1,0,0,0,0,0,0,0,0]
[0,1,0,0,0,0,0,0,0,0,0]
[0,1,1,0,0,0,0,0,0,0,0]
174
B9K7M6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RAMWTYYKGEWREGDVRILGAASQATWLGSLVFDGARLFEGVTPDLDRHSARANDSARALGLEPTLSANDIEALAREGLKKFAPDTDVYIRPMYWAEEGDASTVAPLASSTDFALCLEAIPMVEPKGFTITTTSFRRPYLEVMPVNAKAACLYPNNARMLREAKAKGFHNALVTDVLGNVAETATSNVFMVRGGEVFTPVPNGTFLNGITRQRVIKLLREAGVSVHETTLKIEDFREADEIFSTGNMSKVVPIIGFDERKLDYGLVTKRARALYWEWAHARAMWTYYKGEWREGDVRILGAASQATWLGSLVFDGARLFE...
4TVI_1_k12
0
-3.2
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A7LXU3
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5D4N_1_k12
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753
P33590
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7DKI_1_k12
0
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6854
Q4D3W2
[CH1][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][Ring1][=Branch1]
c1ccc2c(c1)[nH]c1ccccc12
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ANVDEAILKRVKGWAPYVDAKLGFRNHWYPVMFSKEINEGEPKTLKLLGENLLVNRIDGKLYCLKDRCLHRGVQLSVKVECKTKSTITCWYHAWTYRWEDGVLCDILTNPTSAQIGRQKLKTYPVQEAKGCVFIYLGDGDPPPLARDTPPNFLDDDMEILGKNQIIKSNWRLAVENGFDPSHIYIHKDSILVKDNDLALPLGFAPGGDRKQQTRVVDDDVVGRKGVYDLIGEHGVPVFEGTIGGEVVREGAYGEKIVANDVSIWLPGVLKVNPFPNPDMMQFEWYVPIDENTHYYFQTLGKPCANDEERKKYEQEFESKW...
4NBB_1_k12
1
-8.4
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311
Q59961
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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QEVTMWGDSHGVAPNQVRRTLVKVALSESLPPGAKQIRIGFSLPKETEEKVTALYLLVSDSLAVRDLPDYKGRVSYDSFPISKEDRTTALSADSVAGRRFFYLAADIGPVASFSRSDTLTARVEEVAVDGRPLPLKELSPASRRLYRGYEALFVPGDGGSRNYRIPAILKTANGTLIAMADRRKYNQTDLPEDIDIVMRRSTDGGKSWSDPRIIVQGEGRNHGFGDVALVQTQAGKLLMIFVGGVGLWQSTPDRPQRTYISESRDEGLTWSPPRDITHFIFGKDCADPGRSRWLASFCASGQGLVLPSGRITFVAAIRES...
8T24_4_k12
2
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42627099
O34524
[CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][=C][Ring1][Branch2][CH3][CH2][C@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][C@H1][Ring1][O][CH2][CH2][CH2][Ring1][=Branch1]
C[C@]12CC[C@@H](O)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)CCC[C@@H]12
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NILSKISSFIGKTFSLWAALFAAAAFFAPDTFKWAGPYIPWLLGIIMFGMGLTLKPSDFDILFKHPKVVIIGVIAQFAIMPATAWCLSKLLNLPAEIAVGVILVGCCPGGTASNVMTYLARGNVALSVAVTSVSTLTSPLLTPAIFLMLAGEMLEIQAAGMLMSIVKMVLLPIVLGLIVHKVLGSKTEKLTDALPLVSVAAIVLIIGAVVGASKGKIMESGLLIFAVVVLHNGIGYLLGFFAAKWTGLPYDAQKALTIEVGMQNSGLAAALAAAHFAAAPVVAVPGALFSVWHNISGSLLATYWAAKA
3ZUX_3_k12
0
-4.5
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8117
A0LU48
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5B3G_1_k12
0
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445184
P37672
[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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LATTSDHDFSYLSFAYDATDLELEGSYDYVIVGGGTSGCPLAATLSEKYKVLVLERGSLPTAYPNVLTADGFVYNLQQEDDGKTPVERFVSEDGIDNVRGRVLGGTSIINAGVYARANTSIYSASGVDWDMDLVNQTYEWVEDTIVYKPNSQSWQSVTKTAFLEAGVHPNHGFSLDHEEGTRITGSTFDNKGTRHAADELLNKGNSNNLRVGVHASVEKIIFSNAPGLTATGVIYRDSNGTPHQAFVRSKGEVIVSAGTIGTPQLLLLSGVGPESYLSSLNIPVVLSHPYVGQFLHDNPRNFINILPPNPIEPTIVTVLG...
3GDP_1_k12
0
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753
Q8PVT6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4WT6_2_k12
0
-2.5
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679
Q5SM60
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7BS6_1_k12
0
-2
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439680
Q66S17
[C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
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5IDB_3_k12
0
-4.9
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8117
Q03181
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6SKH_6_k12
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753
Q54S83
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8SLG_1_k12
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54675769
P61072
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4URN_1_k12
1
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s72
Q8X1D8
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)[C@@H]2NCN1
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5ZW3_1_k12
1
-9
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753
Q0ZQK6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6G9I_1_k12
0
-2.8
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s173
P08997
[CH2][Branch2][Ring1][=Branch2][C@H1][Branch2][Ring1][C][CH2][OH0][CH2][OH0][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][OH0][CH1][=OH0][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)OC[C@H](COCOCCS(O)(O)O)OC=O
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RGWFDILDDWLKRDRFVFVGWSGILLFPCAYLALGGWLTGTTFVTSWYTHGLASSYLEGCNFLTVAVSTPANSMGHSLLLLWGPEAQGDFTRWCQLGGLWTFIALHGAFGLIGFMLRQFEIARLVGVRPYNAIAFSAPIAVFVSVFLIYPLGQSSWFFAPSFGVAAIFRFLLFFQGFHNWTLNPFHMMGVAGVLGGALLCAIHGATVENTLFQDGEGASTFRAFNPTQAEETYSMVTANRFWSQIFGIAFSNKRWLHFFMLFVPVTGLWMSAIGVVGLALNLRSYDFISQEIRAAEDPEFETFYTKNLLLNEGIRAWMAP...
3WU2_7_k12
2
-6.1
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444205
P29473
[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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7E2V_1_k12
0
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174
Q5R6Y2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3HN0_1_k12
0
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5327006
Q2JZQ5
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O=C(O)[C@@H](O)COP(=O)(O)O
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7C5K_2_k12
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