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
32782
Q3YY33
[CH0][Branch1][O][CH2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][=N]
CC(=O)NCc1ccc(C)cc1
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FNLISEKCDILSILRDHPENRIYRRKIEELSKRFTAIRKTKGDRNCFYRALGYSYLESLLGKSREIFKFKERVLQTPNDLLAAGFEEHKFRNFFNAFYSVVELVEKDGSVSSLLKVFNDQSASDHIVQFLRLLTSAFIRNRADFFRHFIDEEMDIKDFCTHEVEPMATECDHIQITALSQALSIALQVEYVDEMDTALNHHVFPEAATPSVYLLYKTSHYNILYA
5QIW_1_k12
2
-5.4
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174
P16094
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6N19_1_k12
0
-2.6
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s371
P15121
[CH0][=Branch1][C][=OH0][NH0][Branch2][Ring1][Ring1][CH2][C@H1][SH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][#Branch1][NH0][Ring1][#Branch2][H][NH0][Branch1][C][H][CH1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH0][Ring2][Ring1][=Branch2][NH0][Branch1][C][H][CH1][=CH1][NH0][Ring1][...
O=C(O)CC1NN(C[C@@H]2Nc3cc(Cl)ccc3S2)C(=O)C2=C1NC=CN2
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ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
8FH8_2_k12
1
-9.1
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174
Q9BPX1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4XUZ_2_k12
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5288834
P35561
[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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2GIX_1_k12
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753
P9WQ81
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6AFN_1_k12
0
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311
P79800
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753
Q05581
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3QM3_1_k12
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s965
P00469
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NC1NC2=C(C(O)N1)N(CO)[C@@H](CNc1ccc(C(=O)[NH+]=C(CCC(=O)O)C(=O)O)cc1)CN2
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MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVA
2TDD_2_k12
1
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8063
P54050
[CH2][Branch1][Ring1][CH1][=OH0][CH2][CH2][CH3]
CCCCC=O
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1I2A_1_k12
0
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64960
P0AEX9
[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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3G7W_2_k12
2
-5.4
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753
P18946
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AADSVVPAGETVNGGTLINHDRQFVSGTADGMTVSTGLELGADSDNNTGGQQIARGGTARNTRVTANGLQDVMAGGSTSDTVISTGGGQNLRGKASGTVLNDGDQWIHAGGRASGTVINQDGYQTIKHGGLVTGTIVNTGAEGGPDSENVSTGQMVGGIAESTTINKNGRQVIWSSGIARDTLIYTGGDQTVHGEAHNTRLEGGNQYVHKYGLALNTVINEGGWQVVKAGGTAGNTTINQNGELRVHAGGEASDVTQNTGGALVTSTAATVTGTNRLGAFSVVEGKADNVVLENGGRLDVLSGHTATRTLVDDGGTLDVR...
7KOB_1_k12
0
-3.7
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2785758
Q3YY33
[CH2][CH2][CH0][=CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH0][Ring1][#Branch1][=OH0][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][N]
O=C1CCc2ccc(O)cc2N1
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SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
5PBF_2_k12
2
-6
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679
Q44467
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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PKSMQCKVILLDGSEYTCDVEKRSRGQVLFDKVCEHLNLLEKDYFGLTYRDAENQKNWLDPAKEIKKQVRSGAWHFSFNVKFYPPDPAQLSEDITRYYLCLQLRDDIVSGRLPCSFVTLALLGSYTVQSELGDYDPDECGSDYISEFRFAPNHTKELEDKVIELHKSHRGMTPAEAEMHFLENAKKLSMYGVDLHHAKDSEGVEIMLGVCASGLLIYRDRLRINRFAWPKVLKISYKRNNFYIKIRPGEFEQFESTIGFKLPNHRAAKRLWKVCVEHHTFFRLL
5RZQ_3_k12
0
-2.4
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8200
Q9Y233
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5SH9_1_k12
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174
Q99289
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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753
P50322
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3K5P_1_k12
0
-3.4
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5324484
P43379
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][Ring1][O]
C[C@@H]1C[C@H](O)[C@@H](O)CO1
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2CXG_2_k12
0
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753
G2Q4H7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMTRPREAFGFEQAVREYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLAHINVMKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCT
6DQ4_1_k12
0
-3.4
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8117
Q9Z2V5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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NAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMS...
5WGI_3_k12
0
-3.6
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753
P23819
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECG
6YK6_1_k12
0
-3.2
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s148
Q6P988
[CH0][Branch1][C][ClH0][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH0][Branch1][P][NH0][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][NH0][Branch1][C][H][NH0][Ring1][=Branch2][H][CH1][=CH1][Ring2][Ring1][Branch1]
OCC1=CN(c2ccc(Cl)c(C(F)(F)F)c2)NN1
EdDqLwRfLwHdLfLfLpNpTqSqVqTfCfNfDqGsSgPtAfGtYkYtLkKhEaSqRvGvSaRqReWeLeLeFeLeEeGaGdWaYaCaFqNdRpEvNvCvDvSvRcYcDvTpMvRvRqLlMgShScRpDpWpPdRrThRdTaGfTfGfIcLgSaSlQdPcEvEqNfPvYfWcWnNrAhNiMyVmFyIgPrYrCrSqSrDqVlWlSfGfAcSaSgKpSdEpKvNaEnYtAaFrMrGsAvLvIvIvQvErVrVvRvEvLcLcGvRvGnLnSlGsAhKqVeLyLeLlAeGySfSaAsGsGlTlGnVqLlLfNpVqDvRvVvAq...
EDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHT...
7PKV_3_k12
1
-9.3
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s520
Q43072
[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
EdRfTeLeVeIeLeGqAlTqGfSdIvGnTvQlTlLvDvVlLcKvKvVdKdGdIyRqLyIaGeIySeFhHeSpNpLpEvLsAvFvKvIcVcKvEvFrNvVhKqNeVyAeIyTdGyDdVdEdFdEdDhSdSsIhNdVyWhKyGdSpHcSrIlElEvMvLlEqAvLvKlPgDqIeTyMeVqApVdSeGdFlSsGsLqRvAnVlLlAsScLlEvHrSyKqReVyCeLdAaNyKlEnSnLqVlCqGpGlFvLvVnKlKvKsLcKvEvKrGvTrEhLyIhPyVlDpSlElHrSlAfIcFvQvVpMpEdPdEaVfEqKaVkVeLaTe...
ERTLVILGATGSIGTQTLDVLKKVKGIRLIGISFHSNLELAFKIVKEFNVKNVAITGDVEFEDSSINVWKGSHSIEEMLEALKPDITMVAVSGFSGLRAVLASLEHSKRVCLANKESLVCGGFLVKKKLKEKGTELIPVDSEHSAIFQVMEPEVEKVVLTASGGALRDWKISKIDRARPEDVLKHPVWNMGARITVDSATMVNKAFEVLEAMELFELPFEKIEVKIHREGLVHGAVVLPDGNVKMVVSPPDMRIPISYALFYPRRVALEPFFLRTISLSFEDPDPEKYPAFFLLKEIKDSYALRTAFNAADEVAVEAFLK...
3A06_1_k12
1
-10.5
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772233
Q9UKK9
[NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1][CH2][CH2][C@H1][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][CH2][CH2][Ring2][Ring1][Ring2]
Cc1cccc(C(=O)N2CCC(C(N)=O)CC2)c1
PdKdSwMdQwCaKwVeIqLeLlDvGrSdEiYdTiCdDiVdEhKqRqSaRaGqQlVvLvFlDvKvVvCcEvHvLlNvLhLdEpKpDlYqFkGfLkTwYdRaDeApEvNrQdKtNfWtLrDgPrAgKgEgIpKcKvQpVnRvSpGhAdWnHyFiSyFiNaVgKlFaYqPdPlDqPpAvQpLdSpEdDlIsTvRlYvYsLsClLsQrLvRqDcDcIfVlSvGvRvLfPdCdSdFlVlTlLlAlLlLlGlSlYlTvVcQcSlEpLpGnDaYdDdPcDvEqCdGdSlDpYdIdSdEpFdRrFrAhPvNdHdTdKsEvLsErDvKs...
PKSMQCKVILLDGSEYTCDVEKRSRGQVLFDKVCEHLNLLEKDYFGLTYRDAENQKNWLDPAKEIKKQVRSGAWHFSFNVKFYPPDPAQLSEDITRYYLCLQLRDDIVSGRLPCSFVTLALLGSYTVQSELGDYDPDECGSDYISEFRFAPNHTKELEDKVIELHKSHRGMTPAEAEMHFLENAKKLSMYGVDLHHAKDSEGVEIMLGVCASGLLIYRDRLRINRFAWPKVLKISYKRNNFYIKIRPGEFEQFESTIGFKLPNHRAAKRLWKVCVEHHTFFRLL
5RZU_2_k12
2
-6.2
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s296
P94421
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CN1NNC2=C1C[C@@H](C(=O)O)CC2
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5RKD_1_k12
2
-6.8
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753
P76082
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1X9I_2_k12
0
-3.4
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440641
Q4WRB0
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O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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4D4K_1_k12
1
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s17
P06701
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OCCN1CCN(CCS(O)(O)O)CC1
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1GKA_3_k12
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s650
P08709
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5PAQ_2_k12
1
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753
P00415
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8ALX_2_k12
0
-4
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s475
O67099
[P@@][=Branch1][C][=OH0][Branch2][Branch1][Branch1][OH0][CH2][C@H1][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H][NH0][Branch1][C][H][CH2][Ring1][S][C@H1][Branch1][Ring1][OH0][H][C@@H1]...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1O)CN2
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SKKVLITGGAGYIGSVLTPILLEKGYEVCVIDNLMFDQISLLSCFHNKNFTFINGDAMDENLIRQEVAKADIIIPLAALVGAPLCKRNPKLAKMINYEAVKMISDFASPSQIFIYPNTNSGYGIGMCTEESPLRPISEYGIDKVHAEQYLLDKGNCVTFRLATVFGISPRMRLDLLVNDFTYRAYRDKFIVLFEEHFRRNYIHVRDVVKGFIHGIENYDKMKGQAYNMGLSSANLTKRQLAETIKKYIPDFYIHSANIGEDPDKRDYLVSNTKLEATGWKPDNTLEDGIKELLRAFKMM
6VO8_2_k12
1
-9.6
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s590
P16083
[NH0][Branch1][#C][C@@H1][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][CH1][=CH1][Ring1][Branch2][CH2][CH2][CH2][N@@+1][Branch1][C][H][Branch1][C][H][CH2][CH2][Ring1][P]
CC1=CC=C[C@H](N2CCC[NH2+]CC2)N1
MdNaTwVaPwFeTpSfAaPqIfEwVkTwIkGdIkDaQlYdSiFdNtVdKhEhNrQdPlFaHtGtIeKgDqIdPdIaGdHfVwHiVwIiHwFiQqHtApDvNdSnSpMkRiYkGiYkWiFaDhCpRvMvGaNhFwYyIwQyYaDdPvKvDvGgLgYtKdMiMdEgEdRrDpGvAvKvFrEvNvIvVvHvNvFcKvEvRvQpMrMyVhSyYpPdKdIdDdEvDdDpTlWrYcNlLlTqEvFlVaQdMlDvKvIqRcKvIqVqRpKdDpEvNdQsFmShYmVdDaSqSaMaTeTaVpQvEvNpEvLcSpDdPpAnHsShLrNd...
MNTVPFTSAPIEVTIGIDQYSFNVKENQPFHGIKDIPIGHVHVIHFQHADNSSMRYGYWFDCRMGNFYIQYDPKDGLYKMMEERDGAKFENIVHNFKERQMMVSYPKIDEDDTWYNLTEFVQMDKIRKIVRKDENQFSYVDSSMTTVQENELSDPAHSLNYTVINFKSREAIRPGHEMEDFLDKSYYLNTVMLQGIFKNSSNYFGELQFAFLNAMFFGNYGSSLQWHAMIELICSSATVPKHMLDKLDEILYYQIKTLPEQYSDILLNERVWNICLYSSFQKNSLHNTEKIMENKYPELL
5SU2_1_k12
2
-6.6
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174
P11609
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdIdDdYpTcAvAfGlFwTeLkLeQaGfAaHqLeYcAlPcEpDgRdGgItCwDiVwLiVgAtNqGqKfItIaAdViAgShNdIdPdSpDvIpVdPdNpCyThVyVdDyLqShGqQwIyLkCyPfGfFfIeDfQeHaVeHaLqIqGfGaGaGqEvAvGhPdTvTqRtTfPhEgVdAwLlSfRlLqTvElAlGrVhTqSeVyVeGhLeLyGeTlDdSpIpSpRdHdPpEvSvLvLlAvKsTqRvAlLsNvEvElGfIgShAyWaMyLaTfGaAyYqHeVpPvSgRdTgIdTpGpSaVnElKvDcVlAqIpIdDlRrVhIqGe...
MIDYTAAGFTLLQGAHLYAPEDRGICDVLVANGKIIAVASNIPSDIVPNCTVVDLSGQILCPGFIDQHVHLIGGGGEAGPTTRTPEVALSRLTEAGVTSVVGLLGTDSISRHPESLLAKTRALNEEGISAWMLTGAYHVPSRTITGSVEKDVAIIDRVIGVKCAISDHRSAAPDVYHLANMAAESRVGGLLGGKPGVTVFHMGDSKKALQPIYDLLENCDVPISKLLPTHVNRNVPLFEQALEFARKGGTIDITSSIDEPVAPAEGIARAVQAGIPLARVTLSSDGNGSQPHIGVAGFETLLETVQVLVKDYDFSISDAL...
1ONW_1_k12
0
-2.4
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40486040
P00396
[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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QVQLVESGGGVVQPGRSLRLSCAASGFTFSTYAMHWVRQAPGKGLEWVAVISYDANYKYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAKDSQLRSLLYFEWLSQGYFDYWGQGTLVTVSSASTKGPSCLVKDYFPEPTFPAVLQSSGLYSLSSVVNHKPSNTKV
3ZTN_1_k12
0
-3
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59336911
P01876
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O=C(C[C@]1(c2ccccc2)[C@@H]2C[C@@H]3C[C@@H]1C[C@H](C2)[C@H]3O)N1CC(O)C1
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5PGY_2_k12
1
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s1047
Q8Y8D7
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NC1=C2NC(Br)N(CCCO)C2NCN1
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6RBX_1_k12
2
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92209481
Q9WYT0
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O=c1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1
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5IOT_1_k12
1
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s809
P56373
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3A0B_4_k12
1
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446996
Q9BV86
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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5JSD_2_k12
0
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s1
P00157
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch1][=C][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch2][OH0][C@@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H...
CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
TdNdIpRcKcSpHpPpLvMsKvIvVcNcNcAlFaIwDqLpPwAaPfSpNfIaSdSpWlWvNlFlGlSlLvLlGvIvClLlIvLlQlIlLvTlGvLvFvLlAvMvHqYaTdSlDaTqTvTcAqFlSvSsVlTvHcIlCvRpDpVnNdYcGsWlIlIsRsYlMlHnAvNlGsAlSvMlFnFlIvCsLlYvMsHnVvGlRvGcLqYqYqGvSvYcTvFlLpEvTlWlNvIlGsVlIvLlLvLvTlVsMvAlTlAvFlMlGvYlVlLrPsWqGfQqMlSnFfWvGvAcTqVvIvTlNlLlLqSlApIpPpYpIcGsTvNvLsVs...
TNIRKSHPLMKIVNNAFIDLPAPSNISSWWNFGSLLGICLILQILTGLFLAMHYTSDTTTAFSSVTHICRDVNYGWIIRYMHANGASMFFICLYMHVGRGLYYGSYTFLETWNIGVILLLTVMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTNLVEWIWGGFSVDKATLTRFFAFHFILPFIIMAIAMVHLLFLHETGSNNPTGISSDVDKIPFHPYYTIKDILGALLLILALMLLVLFAPDLLGDPDNYTPANPLNTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAFSILILALIPLLHTSKQRSMMFRPLS...
6ZFU_1_k12
0
-4.3
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s440
P06010
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH2][Ring1][O][CH2][C@@H1][Ring2][Ring1][#Branch1][NH0][Branch1][C][H][NH1][NH0][Branch1][C][H][H]
CC1=C(O)NC(=O)N([C@H]2C[C@H](NNN)[C@H](COP(=O)(O)O)O2)C1
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MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAP
1W2H_2_k12
1
-7.5
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8117
P0A2U4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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VIDAINSGATLKDINAIPDDMMDDIYSYAYDFYNKGRIEEAEVFFRFLCIYDFYNVDYIMGLAAIYQIKEQFQQAADLYAVAFALGKNDYTPVFHTGQCQLRLKAPLKAKECFELVIQHSNDEKLKIKAQSYLDAIQ
7NRG_2_k12
0
-2.4
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174
Q9ULC4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GDYPLRVLYCGVCSLPTEYCEYMPDVAKCRQWLEKNFPNEFAKLTV
6MS4_1_k12
0
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176
P29894
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4FA1_3_k12
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15842286
P14350
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Cc1ccc2c(c1)SC(c1ccc(N(C)C)cc1)N2C
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6ESY_2_k12
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6503
Q99PF4
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NC(CO)(CO)CO
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7F3V_2_k12
0
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OCCOCCOCCO
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6N9R_3_k12
0
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6W61_1_k12
0
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11889969
Q9SRY5
[ClH0][CH0][=CH0][CH0][=Branch1][N][=CH0][Branch1][=Branch1][S@@][=Branch1][C][=OH0][CH3][SH0][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][Ring1][N]
C[S@](=O)c1sc(Cl)c2c1C(=O)CCC2
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7DSY_1_k12
2
-6.8
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5288845
P21953
[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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2BFE_1_k12
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444205
P0DTC1
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P15090
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174
O67648
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7FT4_1_k12
0
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s985
Q9UPX8
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CN(C)C(=O)Cc1ccc(C2=C3CC=CC=C3N[C@H](N)N2)cc1
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ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
5ANW_1_k12
1
-12.3
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679
Q3YV10
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7FXV_2_k12
0
-1.8
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s87
P59722
[C@@H1][Branch1][C][CH3][Branch2][Ring1][#C][NH0][Branch1][C][H][C@@H1][NH0][Branch1][C][H][NH0][CH0][=Branch1][C][=OH0][CH1][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Ring1][=Branch2][NH0][Ring1][=N][H][CH0][=CH1][CH0][Branch1][=C][OH0][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][=...
COc1ccc(Oc2cccc([C@H](C)N[C@H]3NC4NC(C)=CC(=O)N4N3)c2)cc1
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MQKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLAV
6CHO_2_k12
1
-7.1
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8925
O34453
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOC
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5JDM_3_k12
0
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s35
O59791
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NC[C@@H]1NC(Cc2ccc(O)cc2)C(=O)N1CC=O
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8BXT_2_k12
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92824
A8FLD3
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3RGL_1_k12
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679
P96707
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5S81_3_k12
0
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447053
P46531
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4D0E_2_k12
0
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90655273
P30656
[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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4QLT_1_k12
0
-4.9
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11005
P11838
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)O
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HKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEA...
1HK4_1_k12
2
-5.6
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132227863
Q9BYW2
[C@@H1][Branch2][Ring1][O][NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][CH3][=CH0][Ring1][#Branch1][NH0][Ring1][#Branch2][H][H][CH2][CH2][C@H1][Branch1][S][NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH2][CH2][NH0][Branch1][C][H][H][H][CH2][CH2][Ring2][Ring1][=C]
Cc1cccc2cc(C(=O)N[C@H]3CC[C@@H](NC(=O)CCN)CC3)[nH]c12
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GPSCVMDDFRDPQRWKECAKQGKMPCYFDLIEENVYLTERMQCECTPLSKDERAQGEIACGEDCLNRLLMIECSSRCPNGDYCSNRRFQRKQHADVEVILTEKKGWGLRAAKDLPSNTFVLEYCGEVLDHKEFKARVKEYARNKNIHYYFMALKNDEIIDATQKGNCSRFMNHSCEPNCETQKWTVNGQLRVGFFTTKLVPSGSELTFDYQFQRYGKEAQKCFCGSANCRGYLGG
7LZB_1_k12
1
-9.1
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59413833
P18946
[CH3][CH0][=CH0][Branch1][=Branch2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Ring1][P][=OH0]
CCC(C)=CCC1=C(C)C(=O)C(OC)=C(OC)C1=O
MdAdPdNdIpRcKcSvHdPpLpLsKvMvIvNcNcSqLaIwDqLpPwAaPfSpNfIaSdApWlWvNlFlGlSvLvLlAvVvClLlMvTlQlIlLvTlGvLvLvLlAvMvHqYaTdAlDaTlSvLcAqFlSvSsVlAvHcTqClRpNpVpQdYcGsWvLvIsRvNlLcHnAvNlGsAlSvFvFnFvIvCsIlFvLsHnIvGlRvGcLlYqYqGqSvYcLlYlKvEvTlWqNvTlGsVlIvLlLvLvTlLsMvAlTlAvFlVlGvYlVlLrPsWqGfQaMlSsFfWvGvAvTqVvIvTlNqLlFqSlAqIpPpYpIcGrHvTv...
MAPNIRKSHPLLKMINNSLIDLPAPSNISAWWNFGSLLAVCLMTQILTGLLLAMHYTADTSLAFSSVAHTCRNVQYGWLIRNLHANGASFFFICIFLHIGRGLYYGSYLYKETWNTGVILLLTLMATAFVGYVLPWGQMSFWGATVITNLFSAIPYIGHTLVEWAWGGFSVDNPTLTRFFALHFLLPFAIAGITIIHLTFLHESGSNNPLGISSDSDKIPFHPYYSFKDILGLTLMLTPFLTLALFSPNLLGDPENFTPANPLVTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAASVLILFLIPFLHKSKQRTMTFRP...
3L70_6_k12
2
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525
Q9YHT1
[CH1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)C(=O)O
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ISTQYPVVDHEFDAVVVGAGGAGLRAAFGLSEAGFNTACVTKLFPTRSHTVAAQGGINAALGNMEDDNWRWHFYDTVKGSDWLGDQDAIHYMTEQAPAAVIELENYGMPFSRTEEGKIYQRAFGGQSLQFGKGGQAHRCCCVADRTGHSLLHTLYGRSLRYDTSYFVEYFALDLLMENGECRGVIALCIEDGTIHRFRAKNTVIATGGYGRTYFSCTSAHTSTGDGTAMVTRAGLPCQDLEFVQFHPTGIYGAGCLITEGCRGEGGILINSQGERFMERYAPVAKDLASRDVVSRSMTIEIREGRGCGPEKDHVYLQLHH...
1YQ3_3_k12
2
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753
P02699
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4B8S_1_k12
0
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s635
P11309
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C[C@H]1NC(=O)c2cc(-c3cccc4c3NC(NC(C)(C)C)N(C)C4=O)[nH]c21
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5IPJ_2_k12
1
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445395
Q9NZJ5
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1YLR_2_k12
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176
P29474
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6QA5_1_k12
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444205
P02766
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1Z4Z_1_k12
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679
P00760
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3RXR_2_k12
0
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s33
P47229
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NC1NC(=O)C2=C(N1)N(COCCO)CN2
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1PWY_1_k12
1
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753
P0DOX5
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7Q0G_1_k12
0
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s636
P08017
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CC(C)C[C@@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
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HSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCS
6W2A_2_k12
1
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444205
Q04609
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4P4D_1_k12
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176
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[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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8AX0_2_k12
0
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6503
P42330
[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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4I4U_2_k12
0
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8117
Q4LAB0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4JS8_3_k12
0
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s783
O93740
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4FBZ_1_k12
0
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79025
P14769
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1O7O_2_k12
0
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s61
Q5REY6
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AAIRKKLVIVGDGACGKTCLLIVFSKDQFPEVYVPTVFENYVADIEVDGKQVELALWDTAGQEDYDRLRPLSYPDTDVILMCFSIDSPDSLENIPEKWTPEVKHFCPNVPIILVGNKKDLRNDEHTRRELAKMKQEPVKPEEGRDMANRIGAFGYMECSAKTKDGVREVFEMATRAALQA
3LXR_1_k12
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79025
Q5SW79
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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2Y9G_3_k12
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444205
Q96WQ8
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5I79_3_k12
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s671
Q7SIF4
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7M9G_1_k12
1
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64960
A2QSY5
[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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4YFU_3_k12
0
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753
Q99497
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LPACPEESPLLVGPMLIEFNMPVDLELVAKQNPNVKMGGRYAPRDCVSPHKVAIIIPFRNRQEHLKYWLYYLHPVLQRQQLDYGIYVINQAGDTIFNRAKLLNVGFQEALKDYDYTCFVFSDVDLIPMNDHNAYRCFSQPRHISVAMDKFGFSLPYVQYFGGVSALSKQQFLTINGFPNNYWGWGGEDDDIFNRLVFRGMSISRPNAVVGTTRHIRHSRDKKNEPNPQRFDRIAHTKETMLSDGLNSLTYQVLDVQRYPLYTQITVDIGTPS
2AES_3_k12
0
-3.7
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8172
Q96PN6
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5AP3_4_k12
0
-2.9
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53688753
P23686
[C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring1][CH1][=OH0][CH2][CH2][CH1][=OH0]
N[C@H](C=O)CCC=O
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8JX4_1_k12
0
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445184
A7LXU3
[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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DYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIMVPNK...
1IEX_4_k12
0
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8117
D7UER1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4UWM_4_k12
0
-3.1
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75219850
Q8DIF8
[CH1][=Branch2][Ring1][#C][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@][Ring1][#Branch1][Branch1][C][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@]...
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)CCC=C(C)C=CC1=C(C)CCCC1(C)C
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ATNRDQESSGFAWWAGNARLINLSGKLLGAHVAHAGLIVFWAGAMTLFELAHFIPEKPMYEQGLILIPHIATLGWGVGPGGEVVDTFPFFVVGVVHLISSAVLGFGGVYHAIRGPETLEEYSSFFGYDWKDKNKMTTILGFHLIVLGIGALLLVAKAMFFGGLYDTWAPGGGDVRVITNPTLDPRVIFGYLLKSPFGGEGWIVSVNNLEDVVGGHIWIGLICIAGGIWHILTTPFGWARRAFIWSGEAYLSYSLGALSMMGFIATCFVWFNNTVYPSEFYGPTGPEASQAQAMTFLIRDQKLGANVGSAQGPTGLGKYLM...
8IRH_3_k12
1
-11.6
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