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
s703
P69192
[CH0][Branch1][S][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][NH0][Branch1][C][H][CH2][Ring1][=Branch2][=CH0][CH0][=Branch2][Ring1][O][=CH0][Branch1][S][NH0][Branch1][C][H][C@H1][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH2][Ring2][Ring1][=Branch2][NH0][Branch1][C][H][CH0][=Branc...
COC1=CNCC(C2=c3cc(C)c(=O)[nH]c3=C(NC3CCNCC3)NC2)=C1
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5A5S_2_k12
1
-9.6
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174
P62138
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SLNLDSIIGRLLEVQGSRPGKNVQLTENEIRGLCLKSREIFLSQPILLELEAPLKICGDIHGQYYDLLRLFEYGGFPPESNYLFLGDYVDRGKQSLETICLLLAYKIKYPENFFLLRGNHECASINRIYGFYDECKRRYNIKLWKTFTDCFNCLPIAAIVDEKIFCCHGGLSPDLQSMEQIRRIMRPTDVPDQGLLCDLLWSDPDKDVQGWGENDRGVSFTFGAEVVAKFLHKHDLDLICRAHQVVEDGYEFFAKRQLVTLFSAPNYCGEFDNAGAMMSVDETLMCSFQILKPA
6ZEE_2_k12
0
-2
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s656
P15121
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MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
1PWM_2_k12
1
-13
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64689
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445184
P01857
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s1
Q07011
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6ZOD_2_k12
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7FSL_3_k12
0
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753
P55254
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3PVT_1_k12
0
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s729
P00735
[NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH0][Branch1][C][BrH0][=CH1][NH0][Ring1][#Branch2][H]
OCCN1CC(Br)=CN1
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7FT8_4_k12
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92824
P55245
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O=C(O)C[C@@H](O)C(=O)O
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6XSO_1_k12
0
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174
P0AEX9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6XRX_2_k12
0
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174
P29016
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4S0Z_2_k12
0
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6503
Q12400
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NC(CO)(CO)CO
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4JWJ_1_k12
0
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s634
D2Z027
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CC1NC=C(COP(=O)(O)O)C(CN[C@@H](CONC(N)=O)C(=O)O)=C1O
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3X44_1_k12
1
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444205
P28823
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3D50_2_k12
0
-3.4
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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
DdAlEqLqLwVfTdVaRvGaGaRiLeRgGwIdRkLdKdTfPpGvGaPiVkStAkFfLaGfIaPaFqAfEdPqPcMaGlPqRnRfFlLaPaPtEhPgKdQhPhWdSpGdVyVdDyArTyTdFhQdSaVaCeYqQaYdVaDdTpLdYpPpGpFfEcGvTrEcMlWfNaPgNdRdEdLhSdEsDrCfLwYgLkNmVkWiTfPgYvPvRlPdTdSaPaTfPfVeLeVeWeIeYeGdGdGqFlYgSgGgAdScSpLrDpVlYnDdGqRvFvLlVcQvAvEqRpThVmLyVmSyMtNhYfRhVgGfAcFrGqFaLqAdLqPqGpSd...
DAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGV...
3LII_1_k12
0
-4.1
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s17
P49843
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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FPTLISLLEVIEPEVLYSGYDSTLPDTSTRLMSTLNRLGGRQVVSAVKWAKALPGFRNLHLDDQMTLLQYSWMSLMAFSLGWRSYKQSNGNMLCFAPDLVINEERMQLPYMYDQCQQMLKISSEFVRLQVSYDEYLCMKVLLLLSTVPKDGLKSQAVFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEMVGGLLQFCFYTFVNKSLSVEFPEMLAEIISNQLPKFKAGSVKPLLFHQK
6NWL_3_k12
0
-4.5
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444205
P13249
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3BIV_1_k12
0
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449401
Q54727
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2JKB_2_k12
1
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s548
Q9WVL0
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2CZ2_2_k12
1
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O57978
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4O7T_3_k12
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s26
P52895
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2IPJ_4_k12
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s512
Q01738
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Cc1cc2c(c(O)c1C)Nc1c([nH]c(=O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCN[C@H]32)[C@H](O)[C@@H]1O
TdPaYfDqYeIeIeVeGaAqGaPlGlGrIlIlAlAlDlRlLvSvEvAvGvKgKqVyLeLyLeEaRqGaGePaSfTfKvQvTrGpGdTqYqVcAfPpWlAqTvSvSvGsLgThKcFqDwIwPlGaLsFlEvSvLcFvTvDdSpNdPnFsWqWaCdKpDqIaTpVdFgAwGgCrLyVrGhGiGvTlSsVrNdGqAqLqYaWaYaPfNdDlGlDlFqSdSvSvVlGfWhPdSpSvWrTsNpHlAvPvYlTlSvKvLvScSvRlLfPpSkTdDlHqPlSfTpDvGsQdRdYaLqEcQpSqFvNvVqVlSvQvLlLlKvGvQvGv...
TPYDYIIVGAGPGGIIAADRLSEAGKKVLLLERGGPSTKQTGGTYVAPWATSSGLTKFDIPGLFESLFTDSNPFWWCKDITVFAGCLVGGGTSVNGALYWYPNDGDFSSSVGWPSSWTNHAPYTSKLSSRLPSTDHPSTDGQRYLEQSFNVVSQLLKGQGYNQATINDNPNYKDHVFGYSAFDFLNGKRAGPVATYLQTALARPNFTFKTNVMVSNVVRNGSQILGVQTNDPTLGPNGFIPVTPKGRVILSAGAFGTSRILFQSGIGPTDMIQTVQSNPTAAAALPPQNQWINLPVGMNAQDNPSINLVFTHPSIDAYEN...
1KDG_3_k12
1
-13.4
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42626687
B0F481
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring2][CH2][CH1][=OH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=CC[C@](O)(CC(=O)O)C(=O)O
KdKfSeIeYeVeAeYqTqGaGaTqIqGaMcEcFqHpRdPdElMfPhDhFyTdIyHdEdYdTvPpLrMdDhSqSvDpMdTdPlEvDvWlQqHvIvAlEvDvIcKvAvHcYvDvDpYgDqGeFyVeIyLeHhGhTqDqTcMqAlYlTsAlSlAlLsSqFlMqLkEaNlLqGdKaPeVyIeVyTeGySwQlIhPyLnApEdLpRpStDpGgQvIvNqLvLrNvAvLrYsVcAsAvNpYvPiIdNrEaVsTwLyFgFfNdNqRfLiYaRrGsNqRqTwTdKqApHdAnDnGdFsDnArFiAdSrPaNaLwPdPtLqLwEgAdGd...
KKSIYVAYTGGTIGMEFHRPEMPDFTIHEYTPLMDSSDMTPEDWQHIAEDIKAHYDDYDGFVILHGTDTMAYTASALSFMLENLGKPVIVTGSQIPLAELRSDGQINLLNALYVAANYPINEVTLFFNNRLYRGNRTTKAHADGFDAFASPNLPPLLEAGIHIRRLNTPPAPHGEGELIVHPITPQPIGVVTIYPGISADVVRNFLRQPVKALILRSYGVGNAPQNKAFLQELQEASDRGIVVVNLTQCMSGKVNALAHAGVIGGADMTVEATLTKLHYLLSQELDTETIRKAMSQNLRGELTPDKKSIYVAYTGGTIGM...
6NXD_2_k12
2
-5.4
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439709
P02911
[C@@][Branch1][Ring2][CH2][OH0][H][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@](O)(CO)[C@@H](O)[C@@H]1O
AdKfMdAdFeTaLaAdDpRaVdTdEvEvMqLlAaDlKeAwAeLkVdVqEdVfVlEdEpNvYlHaDlAgPdIrVqGwIiAwViVqNdEpHvGgRiFyFiLyRgPcEvThAqLvAvDdPpQvFsVlAvWsLqGqDdElTsKrKaKySaMyFaDlSvKlRsAvAqVlAnLvKvWsKvGvIgEhLgChGrVdSqFhDhLlLlLvAlAqYlLlLvDaPlAvQqGpVdDdDaVlAqAsAsAlKvMvKvQvYhEhApVaRdPdDlEcAvVqYqGpKdGdApKrRrAdVhPdDdEpPvVsLnArErHrLnVrRsKsArAvAsIrWvEv...
AKMAFTLADRVTEEMLADKAALVVEVVEENYHDAPIVGIAVVNEHGRFFLRPETALADPQFVAWLGDETKKKSMFDSKRAAVALKWKGIELCGVSFDLLLAAYLLDPAQGVDDVAAAAKMKQYEAVRPDEAVYGKGAKRAVPDEPVLAEHLVRKAAAIWELERPFLDELRRNEQDRLLVELEQPLSSILAEMEFAGVKVDTKRLEQMGKELAEQLGTVEQRIYELAGQEFNINSPKQLGVILFEKLQLPVLKKTKTGYSTSADVLEKLAPYHEIVENILHYRQLGKLQSTYIEGLLKVVRPDTKKVHTIFNQALTQTGRL...
1NK6_2_k12
2
-5.8
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s639
P00636
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@H]2NCN1
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1RDY_1_k12
1
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5288834
P18031
[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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4MB3_3_k12
0
-4.6
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6914644
Q0AV19
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Cc1cc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c(N)cc1Cl
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SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDL...
2GC8_1_k12
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174
P45481
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2WTP_2_k12
0
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311
Q62765
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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5CBP_3_k12
2
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17472
Q8DIQ1
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OCCOCCOCCOCCOCCOCCO
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5V2C_10_k12
0
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753
A0LU48
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2QQZ_1_k12
0
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6503
Q5XIM7
[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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8IJY_4_k12
0
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4Y3F_2_k12
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s118
P68136
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6X3C_2_k12
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753
P0A1F6
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OCC(O)CO
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6RCA_1_k12
0
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s572
P04585
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5S5J_1_k12
2
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82313
Q27701
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CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
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3D0H_1_k12
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1686
Q8TEH3
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O=c1cc(-c2ccc(Br)cc2)oc2ccccc12
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4KZU_1_k12
1
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8200
P30405
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5CCN_2_k12
0
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753
Q9Y253
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7M7M_1_k12
0
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447053
D3ZHH1
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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DECALGANPCEHAGKCLNTLGSFECQCLQGYTGPRCEIDVNECISNPCQNDATCLDQIGEFQCICMPGYEGVYCEINTDECASSPCLHNGRCVDKINEFLCQCPKGFSGHLCQSGRLSSSIFQLRLQEFANERGMLANGRPCEPGCRTFFRICLKHYQATFSEGPCTFGNVSTPVLGTNSFVIRDKNSGRNPLQLPLNFTWPGTFSLNIQAWHTPGDDLRPETSPGNSLISQIIIQGSLAVGNWKSDEQNNTLTRLRYSYRVVCSDNYYGDSCSRLCRDDHFGHYECQPDGSPSCLPGWTGYCDQPICLSGCHEQNGYCS...
4XLW_3_k12
0
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444205
Q9T0N8
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6F1C_2_k12
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449470
P12497
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CC(O)C(O)O
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7O1O_1_k12
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Q0CC84
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6SU8_2_k12
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5761
O60885
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5TVN_2_k12
1
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1045
P03366
[CH2][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCN
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7SNZ_2_k12
0
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753
P22629
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdAvEqAvGfIpTaGaTwWkYaNkQpLlGgSkTiLdIhVwTgAqGdAqDvGfAkLiTwGdTwYiEaSdApVdGdNpAaEdGdSiYfVtLkTiGwRgYwDdSnAdPdAdTpDpGqSdGfTtAwLiGkWmTkVtAqWrKdNdNpYpRdNhAqHqSkAmSkTmWwStGfQtYwVgGdGdApEwAtRkItNkTtQkVmLkTmTaShGdTdTdEpAvNcArWvKvSgTiLdViGdHiDiTiFiTtKpVdKyPd
TAEAGITGTWYNQLGSTLIVTAGADGALTGTYESAVGNAEGSYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSASTWSGQYVGGAEARINTQVLTTSGTTEANAWKSTLVGHDTFTKVKP
3RDU_1_k12
0
-3.1
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s619
P28845
[CH1][Branch2][Ring1][Ring1][C@][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH2][CH2][Ring1][#Branch2][NH0][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][CH1][Branch2][Ring1][Ring2][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][OH0][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][R...
CC(C)N1C(c2ccc(OC(F)(F)F)cc2)NNC1C1(c2ccc(F)cc2)CC1
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LNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPSRKILEFLYSQPLNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAH...
3D5Q_1_k12
1
-9.9
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s393
O14192
[C@@][Branch1][Ring1][OH0][H][C@@H1][Branch1][=C][OH0][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@@H1][C@][Branch1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH3][CH2][OH0][C@@H1][Ring1][Branch2][CH2][C@H1][Branch1][Ring1][OH0][H][C@@][Ring1][=C][Branch1][C][CH3][CH0][=Branch1][C][=OH0][C@...
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
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TQWPAPLANGGKSWASAFKKAKATVTEMTVEELANITSGVIGLCSGVTGAVTRLGIPEFCLQDGPIGPRGVHGSSQFPAGLTVAATWDRTLMYARARGMGQEFHDQGVHLALAPVTGGPLGRTPLNGRGWEGTFADPYACGEASYLSVKGLTDAGVATVSKHWIAYEQETSRNLYIDIDGVSQADIQLPISSNVDDLTMHELYMWSFAEAVRAGTNHIMCSYNRINNTHSCSNAKGLNQLLKTELNFQGGVVSDWGGQWDSVPAAENGLDVAMPGKGFLGALGDFWGATLVELINNGTVSEDLVRDKAVRILTGYYYLGQ...
7YO7_2_k12
1
-8.1
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679
P03007
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSSGFRKMAFPSGKVEGCMVQ...
7GRT_2_k12
0
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21600205
P29717
[C@H1][Branch1][C][FH0][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][S]
OC[C@H]1O[C@@H](F)[C@H](O)[C@@H](O)[C@@H]1O
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4M81_2_k12
2
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753
Q9P0U3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2XPH_1_k12
0
-3.1
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P30376
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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174
P15700
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4WRH_3_k12
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64960
P01556
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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4XLF_2_k12
2
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s734
Q87EL2
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CCC=CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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7TIE_2_k12
0
-4.6
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444205
Q76LX8
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3GHM_1_k12
0
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s207
Q72LL6
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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2EGY_1_k12
2
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s659
P15813
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CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)C(=O)C=CCCCCCCCCCCCCC
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8SGB_2_k12
1
-8.4
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753
P0C0Y9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFRTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGING
2WX5_6_k12
0
-2.6
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753
P24627
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2AML_1_k12
0
-3.6
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s836
P28720
[CH2][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH1][Ring1][=Branch2][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CC1C(=O)N(C)NC=C1NCc1ccccc1-c1ccccc1
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6YQZ_2_k12
1
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176
Q3Z3L4
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1YEG_1_k12
0
-3.2
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753
P09455
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5G65_2_k12
0
-3.3
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8117
P35189
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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LGSMVATVKRTIRIKTQQHILPEVPPVENFPVRQWSIEIVLLDDEGKEIPATIFDKVIYHLHPTFANPNRTFTDPPFRIEEQGWGGFPLDISVFLLEKAGERKIPHDLNFLQESYEVEHVIQIPLNKPLLTEELAKSGST
5D7E_1_k12
0
-2
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s18
P00760
[NH0][Branch2][Ring1][Ring2][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][Branch1][C][H][H]
NC(=[NH2+])NCCCCCC=O
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3VPK_2_k12
2
-5.1
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446996
P19999
[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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2KMB_1_k12
0
-4.3
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176
P07858
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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VAPLHLGKCNIAGWILGNPECESLSTASSWSYIVETPSSDNGTCYPGDFIDYEELREQLSSVSSFERFEIFPKTSSWPNHDSNKGVTAACPHAGAKSFYKNLIWLVKKGNSYPKLSKSYINDKGKEVLVLWGIHHPSTSADQQSLYQNADAYVFVGSSRYSKKFKPEIAIRPKVRDQEGRMNYYWTLVEPGDKITFEATGNLVVPRYAFAMERNAGSGIIISDAPLHLGKCNIAGWILGNPECESLSTASSWSYIVETPSSDNGTCYPGDFIDYEELREQLSSVSSFERFEIFPKTSSWPNHDSNKGVTAACPHAGAKSF...
6A4K_2_k12
0
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5288834
P25321
[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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5N3P_1_k12
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s140
E0SRA9
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COc1cc(C2=C(C)C(c3ccc(C4CCN(C)CC4)cc3)=CNC2)cc(OC)c1OC
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5S7E_1_k12
1
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s735
Q3YV10
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NC1=C(O)C(O)=C(CO)O[C@H]1OP(=O)(O)O
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1UJW_5_k12
0
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s489
P0DTC1
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O=C(NCc1c(C(=O)O)[nH]c2ccccc12)c1ccc2c(c1)NC(O)N2
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5SSR_1_k12
1
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753
Q9UK80
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GHVGLRNLGNTCFLNAVLQCLSSTRPLRDFCLRRDFRQEVPGGGRAQELTEAFADVIGALWHPDSCEAVNPTRFRAVFQKYVPSFSGYSQQDAQEFLKLLMERLHLEINRRLSDDDRANLMWKRYLEREDSKIVDLFVGQLKSCLKCQACGYRSTTFEVFCDLSLPIPKKGFAGGKVSLRDCFNLFTKEEELESENAPVCDRCRQKTRSTKKLTVQRFPRILVLHLNRFSARGSIKKSSVGVDFPLQRLSLGDFASSPVYQLYALCNHSGSVHYGHYTALCRCQTGWHVYNDSRVSPVSENQVASSEGYVLFYQLMHMQI...
3MTN_1_k12
0
-3.6
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444205
947018
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2WHQ_3_k12
0
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s625
P68370
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O=C(O)c1ccc(C2=COC3NC=C(c4ccccc4)C=C23)cc1C1CCCC1
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5UY6_1_k12
1
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447053
P0C0Y8
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5LFU_4_k12
0
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8117
P00734
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3OWA_3_k12
0
-2.9
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753
P11609
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3F0Y_2_k12
0
-2.6
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753
P15474
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7O52_1_k12
0
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176
Q5R5H1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6FAJ_1_k12
0
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174
Q8GIX7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1LLU_1_k12
0
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444205
P32768
[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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QATYTVAPGDTLYSIARRYGTTVEELMRLNGLESFLLQPGQVLKLPSRERTHVVAPGDTLFSLARRYGTTVEALMRLNGLSSPEIKVGQVLRLPEEGEA
4UZ3_2_k12
0
-2.9
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444205
Q04609
[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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3BXM_1_k12
0
-4
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679
Q92PX0
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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TMGNSTVLSFCAFAVDAAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLKNTVCTVCGMWKGYGCSC
7ORR_2_k12
0
-1.9
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753
Q8PD71
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4HKM_1_k12
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338
P35354
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P05097
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5NB3_4_k12
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P11838
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3T7X_3_k12
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s842
P43235
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5R4U_2_k12
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130737225
P00396
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7TIE_9_k12
0
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5232593
O67931
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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4TKU_1_k12
0
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s162
P18031
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C[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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1VHZ_1_k12
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8117
Q5R5H1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3HD3_3_k12
0
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