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
Q02127
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6LP7_4_k12
0
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444205
P0DTC2
[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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7C01_1_k12
0
-4.4
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8134
O53168
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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6YOF_2_k12
0
-3.3
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679
Q9UGL1
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5FZ6_3_k12
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447053
P85108
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4WI6_5_k12
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P9WGM1
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1YS7_3_k12
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174
P19793
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdAlNcEvDqMfPnVlEvRlIlLlEvAlEvLvAvVlEqPaKdTaEpTaYaVaEaAdNvDaPvVvTlNvIqClQvAlAlDlKvQcLlFvTsLvVvEsWsAqKvRsIgPgHcFlSvEvLfPdLpDvDqQlVvIlLlLcRlAqGqWsNlElLlLvIlAlSvFqSlHqRvSqIlApVdKdDaGwItLaLgAsTvGrLyHiVhHgRlNvSrAcHvSvAnGvVnGnAvIlFsDvRlVsLvTpElLgVnSvKlMcRnDvMvQvMpDdKsTsElLsGsClLvRsAlIlVsLsFlNdPlDpSrKpGpLgSpNcPsAvEvVsEvAvLsRs...
SANEDMPVERILEAELAVEPKTETYVEANDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP
7A77_1_k12
0
-2.6
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174
Q5SIJ1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdYfReIeCeLeIeEqGaDfGaIcGsYvEpVlIrPvAlAlRvRlVlLvEvAlTvGvLdPdLyEdFyVdEyAdEyAaGaWdEvTvFcEvRvRpGlTeSrVqPdEpEvTnVlVvKsIcLvSvCgHqAeTyLeFyGeAaAhTdIdPdTpRdKdVcPvGrFhFpGpAvIvMvAvLsRcRqRvLvDqLlYfAkNkVkRwPwAqKaSfRfPqVfPpGlSaRaPhGqVaDtLaViIeViReEtNdTcEnGvLpYdVdEfQdEwRdRdYdLpDpVdAiIdAtDdAdVdIaSdKlKvAsSlEqRvIsGlRvAvAlLqRvIvAlEvGpRd...
AYRICLIEGDGIGYEVIPAARRVLEATGLPLEFVEAEAGWETFERRGTSVPEETVVKILSCHATLFGAATIPTRKVPGFFGAIMALRRRLDLYANVRPAKSRPVPGSRPGVDLVIVRENTEGLYVEQERRYLDVAIADAVISKKASERIGRAALRIAEGRPRKTLHIAHKANVLPLTQGLFLDTVKEVAKDFPLVNVQDIIVDNCATQLVMRPERYDVIVTTNLLGDILSDLAAGLMGGLGLAPSGNIGDTTAVFEPVHGSAPDIAGKGIANPTAAILSAAMMLDYLGEKEAAKRVEKAVDLVLERGPMTPDLGGDATTE...
3AH3_1_k12
0
-2.6
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5288834
P42556
[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
AdEdKaPkKeLwHeYeFaNlAfRcGaRlMcEqSlTvRlWlLlLcAlAlAlGvVgEdFhEhEyKdFhIdKdSfAvEvDsLlDvKvLcRvNvDvGpYlLdMvFvQsQdVdPrMwVmEdIdDpGnMhKgLdVhQdTsRvAvIsLvNvYvIsAqSvKvYsNvLqYqGdKdDdIpKvEsRnAvLvIlDvMvYlIvEvGvIlAvDvLlGvEvMlIlLsLcLlPvVvCdPdPpEvEcKnDvAvKsLlAvLvIsKlEvKcIlKqNpRpYnFlPvAvFqElKvVqLcKvSvHvGvQaDlYdLsVtGdNsKdLhShRsAsDlIsHsLlVl...
AEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF
6ATP_1_k12
0
-3.4
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174
P23946
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
DdQfSwDdLkHdIwSdDdQwTdDdTlKpGdTaVaCaSdPqFaAkLiFkAtVkLiEfNtTpGtEdKdLdKdKpSfKwWwKkWkEfLkHfKfLaEpNdAqRdKpPpLgKdDgGhNhVtIpEdKiGdFtVfSdNaQdIdGdDpSgLmYtKmIdEmTdKpKgKgMdKaPfGgIkYiAkFmKkViYaKgPtApGpYdPdAdNdGpSdTrFiEdWiSdErPiMhRgLyAyKhCdDpEd
DQSDLHISDQTDTKGTVCSPFALFAVLENTGEKLKKSKWKWELHKLENARKPLKDGNVIEKGFVSNQIGDSLYKIETKKKMKPGIYAFKVYKPAGYPANGSTFEWSEPMRLAKCDE
6HQC_1_k12
0
-2.4
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s894
Q8DIQ1
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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ADVAGTSNRDFRGREQRLFNSEQYNYNNSLNGEVSVWVYAYYSDGSVLVINKNSQYKVGISETFKALKEYRKGQHNDSYDEYEVNQSIYYPNGGDARKFHSNAKPRAIQIIFSPSVNVRTIKMAKGNAVSVPDEYLQRSHPWEATGIKYRKIKRDGEIVGYSHYFELPHEYNSISLAVSGVHKNPSSYNVGSAHNVMDVFQSCDLALRFCNRYWAELELVNHYISPNAYPYLDINNHSYGVALSNRQ
2OH5_1_k12
2
-6
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166450920
P14779
[OH0][=CH0][CH0][=CH0][Branch2][Ring1][=Branch2][CH0][Branch1][P][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][OH0][CH2][CH2][OH0][Ring1][#Branch1][=CH1][CH1][=CH1][Ring1][S][OH0][CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][=CH1][Ring2][Ring1][#Branch2]
O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)cccc12
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7USG_2_k12
1
-9.1
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8172
Q01738
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7ROM_1_k12
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5288845
P31723
[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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7ZKJ_3_k12
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445184
P22303
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3FJW_1_k12
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225936
B6KAS6
[CH3][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)[C@@H](C)O
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RLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQ
8QT2_1_k12
0
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101639361
Q9Z2X8
[NH0][Branch1][C][H][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCNC(N)=[NH2+]
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MAWLILIIAGIFEVVWAIALKYSNGFTRLIPSMITLIGMLISFYLLSQATKTLPIGTAYAIWTGIGALGAVICGIIFFKEPLTALRIVFMILLLTGIIGLKATS
6WK9_1_k12
0
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753
P00489
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSNFDAFPDKVAIQLNDTHPS...
1C8L_2_k12
0
-4
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174
B8G5D6
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][H]
OCCO
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3QM8_1_k12
0
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447053
P0C227
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1WCY_2_k12
0
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67412175
O06977
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CCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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5TJK_3_k12
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82313
Q6RUF5
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4D72_3_k12
2
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s428
P03472
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CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(N)=[NH2+]
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1L7G_3_k12
1
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130215601
Q9I685
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NC1=C2NCNC2NCN1
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8CFD_2_k12
2
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s507
Q6B0I6
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1M8F_1_k12
1
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444205
P80547
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2XWD_2_k12
0
-3.2
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322
P00698
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5VFM_2_k12
0
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64960
P28720
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2PUQ_3_k12
0
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s587
P22906
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5MIQ_3_k12
1
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5288834
P00742
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6G2V_1_k12
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753
P29563
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4F6G_1_k12
0
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753
P31947
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7O5O_1_k12
0
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5288845
Q8FFC0
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][H]
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3AIO_1_k12
0
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15640187
Q03T06
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7G9I_3_k12
2
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s734
P01008
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CO[C@H]1[C@H](OC)[C@@H](COS(O)(O)O)OC[C@@H]1OS(O)(O)O
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1AZX_4_k12
2
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s952
P33981
[CH0][Branch2][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][=N][OH0][C@H1][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH1][Ring1][=C][=CH0][CH0][=Branch1][P][=CH1][CH1][=CH1][CH1][Ring1][=Branch1][OH0][CH2][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][NH0][Ring2][Ring1][S...
CN1CCC(Oc2ccc(C3=C4C(=CC=CC4OCC4CCCCC4)NN3)cc2)CC1
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NECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDTVGTVNYMPPEAIKDMSKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQI
4JS8_2_k12
1
-10.2
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125132
P00415
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
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6Q2Q_2_k12
0
-4.3
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1517
Q9URS1
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1GWX_1_k12
1
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9818005
P50429
[C@@H1][Branch1][O][OH0][CH2][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]
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3VVK_1_k12
1
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s74
Q9HXE4
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MDFTLGEELTELQGLARQIFTDHATHQRLRAVETSESRIDETLWRELAGAGLLGVALPEAAGGAGLGLGALCVLLEEQGRHVAPVPLWPTLVAALAIAEHGTAEQRDLLPGVVDGSRRLTVALEEFGVGDVAAPGCTAVPDGDGWRLSGTKAVVPSITGAAHLLVSATGPDGPGLFLVDADAPGLSWERTETTSRDMAGNLTLDAVPARALGPAALPWTLDVARTALAAVQLGVASGALHITASYLKEREQFGRPLGTFQAVQHQLADCYIEIEAMRVCLWQAVCAAEDGATDGKAALVAKWWADEGGLNVVHRTQHLHG...
6WY8_3_k12
1
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s910
P04058
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6Z72_2_k12
1
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s604
P55245
[CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH2][NH0][Ring1][Branch2][H]
C[C@@H]1CNC2=C(N1)C(=O)NC(N)N2
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3H2N_1_k12
2
-6.7
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s574
P97438
[CH0][Branch2][Ring1][Branch2][CH2][CH2][C@H1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][O][=CH1][CH0][Branch1][C][FH0][=CH1][CH0][Branch1][S][NH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][CH3][H][C@H1][CH2][CH2][Ring1][Ring1][=CH1][Ring2][Ring1][=N]
CNCCN(c1cc(F)cc(CC[C@@H]2C=C(C)C=C(N)N2)c1)C1CC1
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4UGL_1_k12
1
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s665
Q9WYT0
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NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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MSRVAIVTGASSGNGLAIATRFLARGDRVAALDLSAETLEETARTHWHAYADKVLRVRADVADEGDVNAAIAATMEQFGAIDVLVNNAGITGNSEAGVLHTTPVEQFDKVMAVNVRGIFLGCRAVLPHMLLQGAGVIVNIASVASLVAFPGRSAYTTSKGAVLQLTKSVAVDYAGSGIRCNAVCPGMIETPMTQWRLDQPELRDQVLARIPQKEIGTAAQVADAVMFLAGEDATYVNGAALVMDGAYTAI
2CFC_1_k12
1
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155818877
Q9ESK9
[C@][Branch1][Ring2][CH2][OH0][H][Branch1][#Branch1][CH2][OH0][CH2][CH2][OH0][H][Branch1][#Branch1][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCC(CO)(COCCO)COCCO
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SRHSEKIAIRDFQVGDLVLIILDERHDNYVLFTVSPTLYFLHSESLPALDLKPGSRRPWVLGKVMEKEYCQAKKAQNRFKVPLGTKFYRVKAVSWN
7D0E_1_k12
0
-4.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,1,0,0,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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s1021
P00388
[C@@H1][Branch2][Ring2][#Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@H1][Branch1][=N][C@H1][Branch1][Branch2][C@H1][Branch1][Ring1][CH1][=OH0][OH0][H][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2]...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]3O)C2NCN1
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KAPSYRVRRADISGHGEEAVVNAANAKGTVSDGVCRAVAKKWPSSFKGAATPVGTAKMIRADGMTVIHAVGPNFSTVTEAEGDRELAAAYRAVASIISTNNIKSVAVPLLSTGTFSGGKDRVMQSLNHLFTALDATDADVVIYCRDKNWEKKIQEAIDRRT
6R0T_2_k12
1
-8.3
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s357
P9WGR1
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5G0T_1_k12
1
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64960
Q96JQ0
[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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DDLKLPRQRVDLVAPPFVHVHEQATKQGPKIMEFKLVVQEKKMVIDEKGTTFQAMTFNGSMPGPLMVVHEGDYVEVTLVNPATNTMPHNIDFHSATGALGGGALTLINPGEQVVLRWKATRTGVFVYHCAPGGPMIPWHVVSGMNGAVMVLPRDGLNDGHGHSLRYDRIYYIGEQDLYVPRDEKGNFKSYDSPGEAYSDTEEVMRKLTPTHVVFNGKAGALTGKNALNANVGENVLIVHSQANRDSRPHLIGGHGDYVWETGKFSNAPETGLETWFIRGGSAGAALYKFLQPGIYAYVTHNLIEAANLGATAHFKVEGKW...
7ZCQ_2_k12
0
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8117
O66790
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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QFDFDVVIVGGGPAGCTCALYTARSELKTVILDKNPAAGALAITHKIANYPGVPGEMSGDHLLEVMRDQAVEFGTVYRRAQVYGLDLSEPVKKVYTPEGIFTGRALVLATGAMGRIASIPGEAEYLGRGVSYCATCDGAFYRNREVVVVGLNPEAVEEAQVLTKFASTVHWITPKDPHTLDGHADELLAHPSVKLWEKTRLIRIKGEEAGVTAVEVRHPGESDSQELLAEGVFVYLQGSKPITDFVAGQVEMKPDGGVWVDEMMQTSVPGVWGIGDIRNTPFKQAVVAAGDGCIAAMAIDRFLNSRKAIKPDWAH
6XTF_2_k12
0
-3.6
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176
P00918
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6I15_3_k12
0
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8200
P24941
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6GVA_1_k12
0
-4
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447347
P36945
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O
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3GO6_1_k12
2
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s216
Q6ZJ05
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O=C(C1=CC=CC(c2cccc(O)c2F)N1)c1ccc(F)c(O)c1O
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5L7W_1_k12
1
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s521
P00390
[CH1][=CH1][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Ring2][CH2][Ring1][#Branch1][NH0][Branch1][C][CH3][CH0][=CH0][Branch1][Branch1][NH0][Ring1][Branch2][H][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
CN1C2=C(Nc3ccccc31)C(=O)C=CC2
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3SQP_2_k12
1
-8.2
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135
P20586
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][N]
O=C(O)c1ccc(O)cc1
MdKeTfQaVeAeIeIeGdAlGaPvSlGsLlLlLlGcQlLlLcHvKvAvGpIgDaNyVaIyLeEaRqQaTdPpDvYvVsLlGpRdIwRdAdGfVkLaEfQvGlMlVvDvLsLcRvEsAsGvVqDcRpRvMvAvRvDfGkLaVwHaEqGwVeEwIeAdFdAdGlQdRiRfRiIqDrLlKcRvLlSqGvGgKtTiVmTiVtYaGiQsTsErVsTsRvDsLsMvEvAvRcEvAvCvGpAhThTyVdYyQnAfAaEdVkRdLwHdDdLqQqGdEqRkPiYkViTwFtEdRdDpGrEdRiLdRiLyDiCyDrYfIyAeGyCaDhGa...
MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLNLAASDVSTLYRLLLKAYREG...
1PXC_1_k12
2
-6.9
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753
P96062
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQ
4X6P_2_k12
0
-2.9
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444205
P29476
[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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YKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKDYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQ...
5J5H_2_k12
2
-5.9
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s1120
Q831A8
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][S][NH0][Branch1][C][H][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][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]
OC[C@H]1O[C@@H](O)[C@H](NS(O)(O)O)[C@@H](O)[C@@H]1O
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PYSSDTTPCCFAYIARPLPRAHIKEYFYTSGKCSNPAVVFVTRKNRQVCANPEKKWVREYINSLEMS
1U4M_2_k12
0
-3.8
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54091937
Q5T0W9
[CH1][=CH1][CH1][=CH0][NH0][Branch1][=N][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH2][NH0][Branch1][C][H][CH0][Ring1][=C][=CH1][Ring2][Ring1][C]
Fc1ccc(CN2CNc3ccccc32)cc1
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GGTHIDLLFHPPRAHLLTIKETIRKMIKEARKVIALVMDIFTDVDIFKEIVEASTRGVSVYILLDESNFNHFLNMTEKQGCSVQRLRNIRVRTVKGQDYFHGKMEQKFLLVDCQKVMYGSYSYMWSFEKAHLSMVQIITGQLVESFDEEFRTLYARSCVPSSFA
5QHQ_1_k12
0
-4.4
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174
P52895
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdVpDlDdSlKdYaQdCwVdKaLfNvDvGgHaFtMgPhVlLeGeFaGeTqYaAdPfAvEvVdPdKlSlKlAsLlEvAqVlKlLlAlIvEvAlGnFhHqHhIyDeSeAeHvVvYsNpNnElElQsVnGlLvAsIvRvSvKcIcAvDvGpSvVdKpRpEsDsIhFqYyTeSyKeLdWaSqNqSqHlRaPlEvLsVrRvPvAsLlEvRvSsLcKvNsLsQvLdDqYaVhDqLeYyLaIhHeFaPqVwShVaKhPhGdEpEdVsIqPdKaDdEpNvGrKqIgLhFtDdTdVhDdLnClAsTsWvEvAsMvEvKvCcKcDvAvGv...
SVDDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYP...
1XJB_1_k12
0
-2.6
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s658
P0AEX9
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2WWW_2_k12
1
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8117
P00163
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3UK9_1_k12
0
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679
P00918
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
3S9T_1_k12
0
-2
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444205
P05979
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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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PVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMGTKGKKQLPDAEFLSRRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQ...
3KK6_2_k12
2
-5.6
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8172
P0C6U8
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RCO_4_k12
0
-4.1
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1YCG_2_k12
0
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s644
P9WN93
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COc1ccc(S(=O)(=O)Nc2ccccc2)cc1NC(=O)CC1NNC(=O)c2ccccc21
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6S7S_1_k12
1
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81462
228509
[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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7F7B_1_k12
2
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5997
O15540
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][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]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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8IVL_1_k12
1
-9.4
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s1099
P06737
[C@@H1][Branch2][Ring1][O][NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH0][Ring1][#Branch1][NH0][Ring1][#Branch2][H][H][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][CH2][C@H1][Branch1][#Branch1...
O=C(N[C@H](Cc1ccccc1)C(=O)N1CC(C(=O)O)C1)c1cc2cc(Cl)ccc2[nH]1
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ENVAELKKSFNRHLHFTLVKDRNVATTRDYYFALAHTVRDHLVGRWIRTQQHYYDKCPKRVYYLSLEFYMGRTLQNTMINLGLQNACDEAIYQLGLDIEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEYGIFNQKIRDGWQVEEADDWLRYGNPWEKSRPEFMLPVHFYGKVEHTNTGTKWIDTQVVLALPYDTPVPGYMNNTVNTMRLWSARAPNDDYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKASKFVFDAFPDQVAIQLNDTHPALAIPELMRIFVDIEK...
1L5S_3_k12
1
-10.3
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174
P52700
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7OV3_7_k12
0
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145302028
O14965
[NH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][C][H][CH2][CH2][CH1][=OH0]
O=CCCNC(=O)CCC(=O)O
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7ZTL_2_k12
0
-3.7
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s563
P07711
[CH3][CH1][NH0][Branch1][C][H][CH1][=CH0][Branch1][S][CH2][NH0][CH2][SH0][CH0][Branch1][Branch1][CH2][CH2][OH0][H][=CH0][Ring1][=Branch2][CH3][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][Branch1][H]
CC1=C(CCO)SCN1CC1=CNC(C)NC1N
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMFNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMVLPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
8H3K_3_k12
2
-5
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8172
595161
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7SCI_2_k12
0
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176
Q7NDN8
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6F15_3_k12
0
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17145724
Q9L6V3
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Cc1ccccc1CC(N)=O
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5R0H_1_k12
0
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174
P01558
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5KOB_2_k12
0
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s674
P00327
[NH0][Branch1][C][H][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][=C][NH0][Branch1][C][H][CH1][=CH0][Branch1][C][CH3][NH0][Ring1][Branch2][H]
CC(=O)N[C@@H]1NC(=O)C2=C(NC=C(C)N2)N1
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4PJI_1_k12
1
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s737
P12676
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2ZQD_1_k12
1
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s721
P00390
[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][C@H1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1]...
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)NCN[C@@H]43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
AdVaAaSeYwDaYeLeVeIeGaGqGaSlGqGrLlAlSlAqRlRlAlAlEvLlGpAtRgAyAaVyVeEdSaHdKfLhGhGpTcCcVlNqVqGhCvVqPlKlKvVlMlWlNvTvAlVvHvSlEvFcMlHvDcHvAvDlYvGpFhPdSrCdEpGdKaFdNwWqRqVvIsKlEvKvRsDvAvYsVsSvRvLvNsAvIvYsQvNvNsLcTvKvSsHnIyEhIyIhRhGaHdAwAaFwTdSlDdPlKqPtTwIiEdVgSpGrKhKiYyThAhPlHaIyLeIyAeThGaGwMaPaSdTwPdHdEcSvQqIaPnGaArSvLlGaIaTa...
AVASYDYLVIGGGSGGLASARRAAELGARAAVVESHKLGGTCVNVGCVPKKVMWNTAVHSEFMHDHADYGFPSCEGKFNWRVIKEKRDAYVSRLNAIYQNNLTKSHIEIIRGHAAFTSDPKPTIEVSGKKYTAPHILIATGGMPSTPHESQIPGASLGITSDGFFQLEELPGRSVIVGAGYIAVEMAGILSALGSKTSLMIRHDKVLRSFDSMISTNCTEELENAGVEVLKFSQVKEVKKTLSGLEVSMVTAVPGRLPVMTMIPDVDCLLWAIGRVPNTKDLSLNKLGIQTDDKGHIIVDEFQNTNVKGIYAVGDVCGKA...
3DK8_3_k12
1
-12.7
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753
P01857
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdHpMaTwLwTwFkNkIkKfVfIfEkAwKaDqLaPdKwVdDaTpFvGtKaVfDfPkYkVkQwIkQdLwGaNnEdKiCdKiTfKdVtIhKpKrSdYrNiPdVgWgNrEdTiFdStIgPgVcTpNdPlKqAtPkLiNkImTfViVwDgYdDyFpIpGdSdNtDdAtFfAwYiIdHiFdNgQsQvEvFaNdVaGaQdVwVdDwKdWkYaMfLtNdSgYpKpApGpRdStArGtQiItHtLmViIiHhLgAyTtQpNvMdKdPrFrEd
HHMTLTFNIKVIEAKDLPKVDTFGKVDPYVQIQLGNEKCKTKVIKKSYNPVWNETFSIPVTNPKAPLNITVVDYDFIGSNDAFAYIHFNQQEFNVGQVVDKWYMLNSYKAGRSAGQIHLVIHLATQNMKPFE
9BKY_1_k12
0
-2.7
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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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
54294271
P60932
[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
MdHlSlLlLvIlAlAlIvLlGlVlVlElGlLqTqEqFlLpPqVqSaSsTlGlHvMcIvIlVvGcHlLvLsGvFnEdGdDlTvAnKvTlFlEnVlVlIlQnLvGlSlIlLvAlVlVcVvMvFcWvRqRvLlFvGvLqIvGpIdHhFdGpRdPdLdQdHdEwGfEdSdKpGfRaLdThLvIlHlIlLvLlGlMaIpPqAlVvVvLvGcLvLvFcHvDvTvIlKvSvLqFqNdPlIvNqVlMlYvAlLlVqVvGlGlLvLlLlIvAcAlEvCvLqKfPdKpEaPfRcAtPaGtLlDrDsMdTdYsRvQlAsFnMqIlGsCnFq...
MHSLLIAAILGVVEGLTEFLPVSSTGHMIIVGHLLGFEGDTAKTFEVVIQLGSILAVVVMFWRRLFGLIGIHFGRPLQHEGESKGRLTLIHILLGMIPAVVLGLLFHDTIKSLFNPINVMYALVVGGLLLIAAECLKPKEPRAPGLDDMTYRQAFMIGCFQCLALWPGFSRSGATISGGMLMGVSRYAASEFSFLLAVPMMMGATALDLYKSWGFLTSGDIPMFAVGFITAFVVALIAIKTFLQLIKRISFIPFAIYRFIVAAAVYVVFF
6FMW_1_k12
2
-5.1
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753
Q6BIS1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3JWX_1_k12
0
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79718
P31013
[CH2][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCO
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2YCP_2_k12
0
-4.2
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s712
O31530
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2YER_2_k12
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3776
P43133
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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6SBK_3_k12
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679
P0C024
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QGI_1_k12
0
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s49
A7LXU3
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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MAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ
7ERA_1_k12
1
-10.8
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s95
Q9PPB4
[CH2][CH2][C@H1][Branch1][N][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][P][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][...
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C
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2HKA_3_k12
1
-11
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783020
Q60182
[CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH1][CH1][=CH0][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][CH1][=CH1][Ring2][Ring1][C]
CC(=O)Nc1ccc(CN2CCOCC2)cc1
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EDAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFFVQKLKGFKASRSH
5R4L_2_k12
2
-6.7
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20112509
B9VUU3
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NCCCN1C(=O)COc2ccccc21
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SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
5S27_1_k12
0
-4.4
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8117
504697
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SKGEELFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTMKFICTTGKLPVPWPTLVTTLVLCFARYPDHMKQHDFFKSAMPEGYVQERTISFEDDGYYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNFNSHDAYITADKQKNGIRSNFKIRLNVEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQNALSKDPNEKRDHMVLLEFVTASGI
7A7V_2_k12
0
-2.4
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s171
P36911
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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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GELGAGTPHEPYNLPLRGNPNKSGCHHCLADQCHCVFFERLLDATFRRLKSLLPTFVSRMVRLMEITSEDTFYDLGCGNGSILFQVAFLTGARCVGIEISEHNAKVAKKAWEVIRPELEGSSGRSMSEVNIITSDMTKILADERLFESERGKTVILLSNLLFPKSLTHYLSERFRRVPSGTRILCFDDLYPHSRSVAAIRDPEAFRLFAMTDYRWQECSVEWCTRDGPFFIHRRR
8FJN_1_k12
1
-7.2
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445184
Q9Y5F6
[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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QLRYSVVEESEPGTLVGNVAQDLGLKGTDLLSRRLRLGSEENGRYFSLSLVSGALAVSQKIDRESLCGASTSCLLPVQVVTEHPLELTRVEVEILDLNDNSPSFATPDREMRISESAAPGARFPLDSAQDPDVGTNTVSFYTLSPNSHFSLHVKTLKDGKLFPELVLEQQLDRETQARHQLVLTAVDGGTPARSGTSLISVIVLDVNDNAPTFQSSVLRVGLPENTPPGTLLLRLNATDPDEGTNGQLDYSFGDHTSETVKNLFGLDPSSGAIHVLGPVDFEESNFYEIHARARDQGQPAMEGHCVIQVDVGDANQLRYS...
4ZPQ_2_k12
2
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753
P07379
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSTENLYFQMDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSTL
5GMZ_3_k12
0
-3.1
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444205
P29017
[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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EHVSFHVIQIFSFVNQSWARGQGSGWLDELQTHGWDSESGTIIFLHQWSKGQFSNEELSDLELLFRFYLFGLTREIQDHASQDYSKYPFEVQVKAGCELHSGGSPEGFFQVAFNGLDLLSFQQTTWVPSPGCGSLAQSVCHLLNHQYEGVTETVYNLIRSTCPRFLLGLLDAGKMYVHRQVRPEAWLSSGPSPGPGRLQLVCHVSGFYPKPVWVMWMRGEQEQQGTQLGDILPNANGTWYLRATLDVADGEAAGLSCRVKHSSLEGQDIILYWRGS
7MXF_3_k12
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445395
P00388
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2ODO_1_k12
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s574
O34453
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7LKT_1_k12
1
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753
P0AEL6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2G9F_1_k12
0
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