Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
753
Q9URS1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SNLPHEPEFEQAYKELASTLENSTLFQKNPEYRKALAVVSVPERVIQFRVVWEDDAGNVQVNRGFRVQFNSALGPYKGGLRFHPSVNLSILKFLGFEQIFKNALTGLNMGGGKGGSDFDPKGKSDNEIRRFCVSFMTELCKHIGADTDVPAGDIGVTGREVGFLFGQYRKIRNQWEGVLTGKGGSWGGSLIRPEATGYGVVYYVEHMIAHATNGQESFKGKRVAISGSGNVAQYAALKVIELGGSVVSLSDSQGSLIINGEGSFTPEEIELIAQTKVERKQLASIVGAAPFSDANKFKYIAGARPWVHVGKVDVALPSAT...
5XVX_1_k12
0
-2.6
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174
P29317
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8QQY_1_k12
0
-2.4
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s295
P18895
[CH2][Branch1][S][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][CH3]
CCCCCCCC=CCCCCCC(=O)OC[C@@H](O)CO
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4AFK_3_k12
0
-4.5
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753
O14684
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5VNW_1_k12
0
-2.5
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647991
Q65900
[NH0][Branch1][Ring1][CH2][CH3][CH0][=Branch1][#Branch1][=CH1][CH0][Branch1][C][CH3][=OH0][SH0][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][P][Ring1][Branch2]
CCN1C(=CC(C)=O)Sc2ccc(OC)cc21
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6V0Q_1_k12
1
-7.5
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s227
P28593
[CH0][Branch2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][C@H1][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH1][Ring1][=N][=CH1][CH0][=CH0][Branch2][Ring2][=N][CH2][NH0][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][Ring2][CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][NH0][Ring1][=...
CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N([C@H](c3cccc(F)c3)C3Nc5ccccc5N3)C4)cc2)CC1
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QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVV
8GK5_1_k12
1
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753
Q8JUX6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6UB8_1_k12
0
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s284
P54422
[NH0][Branch1][C][H][CH2][CH0][Branch1][C][CH3][=CH0][Branch2][Ring1][C][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][CH1][=CH1][Ring1][=Branch2][NH0][Branch1][C][H][CH1][Ring2][Ring1][Ring2][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][=Branch2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH3]...
CC1=C(Nc2cccc(CO)c2)NC(Nc2cc(N3CCN(C)CC3)cc(S(C)(=O)=O)c2)NC1
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6ELR_1_k12
1
-10.1
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s48
Q02127
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SKKVLITGGAGYIGSVLTPILLEKGYEVCVIDNLMFDQISLLSCFHNKNFTFINGDAMDENLIRQEVAKADIIIPLAALVGAPLCKRNPKLAKMINYEAVKMISDFASPSQIFIYPNTNSGYGIGEKDAMCTEESPLRPISEYGIDKVHAEQYLLDKGNCVTFRLATVFGISPRMRLDLLVNDFTYRAYRDKFIVLFEEHFRRNYIHVRDVVKGFIHGIENYDKMKGQAYNMGLSSANLTKRQLAETIKKYIPDFYIHSANIGEDPDKRDYLVSNTKLEATGWKPDNTLEDGIKELLRAFKMM
6VO8_1_k12
1
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7QLX_1_k12
0
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s45
Q9Y253
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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2AW3_1_k12
1
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8189
Q4L3L8
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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MDTNKREIVEFLGIRTYFFPNLALYAVNNDELLVSDPNKANSFAAYVFGASDKKPSVDDIVQMLFPSGSDSGTILTSMDTLLALGPDFLTEFKKRNQDLARFNLTHDLSDAAKKKLNLMGRKAKLQKTEAAKILAILIKTINSEENYEKFTELSELCGLDLDFDAYVFTKILGLEDEDTADEVEVIRDNFLNRLDQTKPKLADIMRNG
5W4D_6_k12
0
-3.1
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447053
P0DTC2
[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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NLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPCNGVEGFNCYFPLQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCGPKKSTGT
7WQV_3_k12
0
-3.8
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444655
P00415
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYGNWPDQTAPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDL
6XEA_1_k12
0
-4.4
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s787
B2HSY2
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CCCCCCCC=CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC
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SALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWSVETATTVGYGDLYPVTLWGRCVAVVVMVAGITSFGLVTAALATWFVGREQERRGH
2HVK_1_k12
0
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s657
O60885
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NC1NC(=O)C2=C(NC=CN2)N1
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5VYS_3_k12
1
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445318
O97776
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CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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3LFD_1_k12
1
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24139
P02872
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6HJD_3_k12
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8117
P22629
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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2XH3_1_k12
0
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444205
Q9UBG0
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5E4K_2_k12
0
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174
P0A0Q7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6A9S_1_k12
0
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s561
P31947
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CC1NC=C(COP(=O)(O)O)C(CNC2(C(=O)O)CC2)=C1O
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4D96_1_k12
1
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679
P15379
[OH0][=S@][Branch1][C][CH3][CH3]
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5SBU_3_k12
0
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679
A2SXS5
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4X5Z_2_k12
0
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16058629
P15121
[ClH0][CH0][=CH1][CH1][=CH0][Branch2][Ring1][#Branch1][CH0][Branch2][Ring1][C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][CH1][=CH0][Ring1][#Branch1][FH0][=OH0][CH0][Branch1][=Branch2][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][=Branch2]
O=C(O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F
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2IKI_1_k12
1
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753
Q5TJG6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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96214
P02638
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174
P30291
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5V5Y_2_k12
0
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s425
Q9Y253
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5Y01_1_k12
2
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s45
Q5SJ94
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6V6Y_1_k12
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753
P9WQD9
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OCC(O)CO
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7PHD_1_k12
0
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444205
Q67333
[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
DdLfQaIfGpFpYcNvTpSqCfPvTcAlElSvLlVlQlQvAlVlAvAvAvFcAvNvNpSvGqIlAqPlGlLlIlRvMlHqFlHlDcCcFqVfRlGgClDaAlSqVcLqLaDpSaTdApNvNaTdAfElKcDpAaIqPvNrNpPpSpLrRdGnFsEvVsIlTqAsAsKlSvAvVrEcAvArCrPnQfTdVaSaCsAsDvIsLsAlFsAsAnRqDsSsAlNcLvAqGaNvIqThYdQtVaPgSdGfRfRhDhGaTaVdSgLhAsSvErAsNnApQlIdPdSaPlLqFdNaAlTvQsLqIqNvSsFvAvNvKqTvLdThAsDl...
DLQIGFYNTSCPTAESLVQQAVAAAFANNSGIAPGLIRMHFHDCFVRGCDASVLLDSTANNTAEKDAIPNNPSLRGFEVITAAKSAVEAACPQTVSCADILAFAARDSANLAGNITYQVPSGRRDGTVSLASEANAQIPSPLFNATQLINSFANKTLTADEMVTLSGAHSIGVAHCSSFTNRLYNFNSGSGIDPTLSPSYAALLRNTCPANSTRFTPITVSLDIITPSVLDNMYYTGVQLTLGLLTSDQALVTEANLSAAVKANAMNLTAWASKFAQAMVKMGQIEVLTGTQGEIRTNCSVVNS
3HDL_1_k12
0
-4
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31291
Q15561
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC=O
RdSfVqAfSdSqKfLkWdMwLqEkFkSwAkFwLkEwQfQdQpDdPpDpTdYiNdKiHdLtFfVaHmIhGnLeEaAeVdDaIcRvQvIcYqDqKlFaPaEdKdKpGpGtLdKvDnLlFcEvRvGdPdSlNrAqFeFkLeVkKeFkWaAtDfLlNpTdNdGvSgSmFfYiGfVmSkSiQkYmEkSgPlEdNfMfIwIkTkCkSkTkKfVkCfSfFsGnKdQtVdVdEiKdViEdTiEwYgAwRdYdEdNdGnHiYtSmYtRmIdHpRgSdPgLdCdEpYvMvIvNvFlIsHvKvLlKvHpLdPpEdKlYvMvMsNqSvVrLq...
RSVASSKLWMLEFSAFLEQQQDPDTYNKHLFVHIGLEAVDIRQIYDKFPEKKGGLKDLFERGPSNAFFLVKFWADLNTNGSSFYGVSSQYESPENMIITCSTKVCSFGKQVVEKVETEYARYENGHYSYRIHRSPLCEYMINFIHKLKHLPEKYMMNSVLENFTILQVVTNRDTQETLLCIAYVFEVSASEHGAQHHIFRLVKE
6GE5_1_k12
2
-6.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0...
11957427
C5D4J5
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Ring1][Branch2][CH2][CH2][CH1][=OH0]
O=CCCc1ccc(O)cc1
MdEqHdVdAdFdGpSdEvDcIvElNvTvLcAvKpMdDdDqGvQnLqDqGpLdApFwGwAkIfQkLaDfGlDqGqNaItLqQfYtNyAdAvQnGcDvIvTvGvRdDdPgKvQvVrIhGgKpNrFcFcKpDpVpAaPvCvTqDvSdPcEvFhYvGvKqFsKnEvGcVlAvSvGvNwLdNwTdMkFdEwYdTwFgDdYdQvMdTpPtTfKiVwKiVwHtMkKgKaAhLpSdGdDrSmYiWmViFiViKdRgVd
MEHVAFGSEDIENTLAKMDDGQLDGLAFGAIQLDGDGNILQYNAAQGDITGRDPKQVIGKNFFKDVAPCTDSPEFYGKFKEGVASGNLNTMFEYTFDYQMTPTKVKVHMKKALSGDSYWVFVKRV
1T1B_1_k12
2
-5.8
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174
Q6B0I6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PLF_1_k12
0
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174
P23687
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2RH0_1_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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4Y82_3_k12
0
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Q9T0N8
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Cc1cn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
GdRaHqMfReVeLeFeAeSfLeGaTdHcGlHtTpYqPqLcLvPqLlAvTlAlAlRvAvArGpHyEaVyTeFyAeTyGaEpGvFcAcGvTvLqRvKvLsGvFhEhPyVdAhTfGfMdPdVpFlDvGlFqLqAvAqLcRcIvRqFpDvTdDrSdPcEpGpLpTdPpEvQsLsSvElLrPlQlIcVsFqGqRpVvIrPlQvRrVlFlDvEsLcQlPvVvIcEvRvLpRvPgDlLeVyVeQyEeIqSsNnYnGnAvGlLlAnAcLvKvAvGvIhPqTyIeCyHeGyVsGfRaDdTdPpDdDpLsTqRvSsInEqEvEsVnRcGv...
GRHMRVLFASLGTHGHTYPLLPLATAARAAGHEVTFATGEGFAGTLRKLGFEPVATGMPVFDGFLAALRIRFDTDSPEGLTPEQLSELPQIVFGRVIPQRVFDELQPVIERLRPDLVVQEISNYGAGLAALKAGIPTICHGVGRDTPDDLTRSIEEEVRGLAQRLGLDLPPGRIDGFGNPFIDIFPPSLQEPEFRARPRRHELRPVPFAEQGDLPAWLSSRDTARPLVYLTLGTSSGGTVEVLRAAIDGLAGLDADVLVASGPSLDVSGLGEVPANVRLESWVPQAALLPHVDLVVHHGGSGTTLGALGAGVPQLSFPWA...
3OTG_1_k12
1
-9.7
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8200
P51835
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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8DML_1_k12
0
-3.5
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12000813
P07564
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][#Branch2]
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1O
DdRdIdCdTdGdIfTdSfSdNdSfPpHdVwVdKqTdAdTpQpGgEiVfNtVfTpGdVwIaPwLqTaTaTaPfTaRaSdHaFfAaNqLaKpGpTwQgTeRaGeKaLqCaPpNpCqFpNpCfTwDnLlDcVlAqLqGqRfPaKsCnMdGdNdIgPaSfAgKqVaSyIaLdHaEdVpKfPtVfTaSaGfCaYaPfIaMpHeDvRvTeKpIsRrQcLrPsNvLvLqRqGqYfErNdIkRdLkSaTpSwNwVqIdNdTqEcTpAdPpGqGaPgYwKdVfGdTfSdGlSrCrPqNhVpTvNgGdNtGhFhFrNqTfMwAtWqVtIf...
DRICTGITSSNSPHVVKTATQGEVNVTGVIPLTTTPTRSHFANLKGTQTRGKLCPNCFNCTDLDVALGRPKCMGNIPSAKVSILHEVKPVTSGCYPIMHDRTKIRQLPNLLRGYENIRLSTSNVINTETAPGGPYKVGTSGSCPNVTNGNGFFNTMAWVIPKDNNKIAINPVTVEVPYICSEGEDQITVWGFHSDDKTQMERLYGDSNPQKFTSSANGVTTHYVSQIGGFPNQTEDEGLKQSGRIVVDYMVQKPGKTGTIVYQRGILLPQKVWCASGRSKVIKGSLPLIGEADCLHEKYGGLNKSKPYYTGEHAKAIGNC...
4NRL_3_k12
2
-6.1
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s17
P02872
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6V95_1_k12
2
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176
P33038
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4E7E_1_k12
0
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2969
P05656
[CH2][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC(=O)O
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4TJZ_2_k12
2
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5V6C_1_k12
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P12944
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6I5F_1_k12
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5A93_1_k12
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Q6GIK1
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3WML_1_k12
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P01889
[CH2][Branch1][#Branch1][OH0][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H]
NOCC(=O)O
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HKLLVTPPKALLKPLSIPNQLLLGPGPSNLPPRIMAAGGLQMIGSMSKDMYQIMDEIKEGIQYVFQTRNPLTLVISGSGHCALEAALVNVLEPGDSFLVGANGIWGQRAVDIGERIGVHPMTKDPGGHYTLQEVEEGLAQHKPVLLFLTHGESSTGVLQPLDGFGELCHRYKCLLLVDSVASLGGTPLYMDRQGIDILYSGSQKALNAPPGTSLISFSDKAKKKMYSRKTKPFSFYLDIKWLANFWGCDDQPRMYHHTIPVISLYSLRESLALIAEQGLENSWRQHREAAAYLHGRLQALGLQLFVKDPALRLPTVTTVA...
1H0C_3_k12
0
-3.6
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s94
P31335
[NH0][Branch2][Ring1][Ring1][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring2][Ring1][C][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Ring1][#Branch2][=OH0]
O=C1NS(=O)(=O)NC2=C1NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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RQQLALLSVSEKAGLVEFARSLNALGLGLIASGGTATALRDAGLPVRDVSDLTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMNKQDFSLVRVVVCNLYPFVKTVSSPGVTVPEAVEKIDIGGVALLRAAAKNHARVTVVCDPADYSSVAKEMAASKDKDTSVETRRHLALKAFTHTAQYDAAISDYFRKEYSKGVSQLPLRYGMNPHQSPAQLYTTRPKLPLTVVNGSPGFINLCDALNAWQLVKELKQALGIPAAASFKHVSPAGAAVGIPLSEEEAQVCMVHDLHKTLTPLASAYARSRGADRMSSFGDFIALS...
2B1G_1_k12
1
-8.8
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174
Q04771
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdRpDdIkTaLfLdEdCwVpGdKaGdRqYqGaEtVwWtRfGiSaWdQpGnEaNtVkAiVkKgIkFgSdSpRlDlEvKlSlWlFvRqEvTvEvLlYvNvTdVpMlLlRdHdEpNaIaLwGaFfIdAdSwDdMwTdSdRdHdSpSdTiQiLtWiLtIiTtHhYdHaEvMcGaSfLqYlDsYnLlQqLpTaTfLdDaTlVvSlClLlRqIaVlLlSlInAlSvGnLlAvHsLqHqIdEdIdFcKqPfArIkAfHqRqDaLdKaSrKnNqIwLgVaKhKpNvGsQyCiChIgAhDrLsGsLqAmVwMgHaShQpSpTvNgQdLt...
ARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7V_2_k12
0
-2.6
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4U0K_2_k12
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146676940
P28482
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5RA3_2_k12
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s643
P84253
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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2HEI_2_k12
1
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s630
P43490
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8DSM_1_k12
1
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446996
Q05397
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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4X4M_4_k12
0
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s275
Q5Y808
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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EAGDSFMRDLLKREEELIGYCREEALKEPAAMVEAVTATVWPQNAETTVDSLLSQGERKLKLVEPLRVGDRSVVFLVRDVERLEDFALKVFTMGAENSRSELERLHEATFAAARLLLPSDAVAVQSQPPFAQLSPGQDDYAVANYLLLMPAASVDLELLFSTLDFVYVFRGDEGILALHILTAQLIRLAANLQSKGLVHGHFTPDNLFIMPDGRLMLGDVSALWKVGTRGPASSVPVTYAPREFLNASTATFTHALNAWQLGLSIYRVWCLFLPFGLVTPGIKGSWKRPSLRVPGTDSLAFGSCTPLPDFVKTLIGRFLN...
4LV5_1_k12
1
-8.6
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57496888
P11609
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CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@@H](O)CO
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AASEDEFLRYLWRDYLYPKQYAWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFLVNLSLADVLATAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRALGSILGIWAVSLAIMVPQAAVMECSSVLAFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWTSAEVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKRVFGMFRQASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSWWKQYAWVLIAAYVAVF...
6TP6_2_k12
1
-7.5
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54239907
Q06830
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch1][=N][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring2][OH0][CH2][CH3][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
CCO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O
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7LJ1_4_k12
2
-6.1
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174
G2NFJ9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4PEX_2_k12
0
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s164
P15363
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CC1=C(CCO[P@@](=O)(O)OP(=O)(O)O)SCN1CC1=C(N)N[C@@H](C)NC1
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3E79_1_k12
1
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174
P62994
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4ONW_3_k12
0
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174
Q57IS0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7C0U_4_k12
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P0AEQ3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4H5F_3_k12
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168300887
P15090
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CO[C@@H](C(=O)O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
HdMlCqDvAlFpVaGaTkWkKkLwVdSdSkEdNcFpDlDvYlMcKvElVvGpVfGdFdAvTvRsKvVvAvGvMpAwKtPwNiMwIgIwSdVdNdGpDqVkIiTkIiKwSiEdStTpFqKdNiTaEmIdSiFdIgLaGpQdEwFdDwEgVqTdAsDsDgRdKtVwKiSwThIwThLaDdGpGqVkLiVwHiVwQtKdWdDpGnKfSiTkTiIwKiRwKhRdEdDpDqKkLiVwViEwCiVdMgKpGhVdTiSmTiRiViYiEhRhAd
HMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
7FYZ_1_k12
1
-9.3
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445395
Q02750
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
TdNdEpVlLvEvTlIvKvAvRqRdSaVfRqAaYfDdRlKdQdIdPdApDvDlLvNvAqIlLqEvAlGlAqYpAfPdSdGdMvHpYpEsTqWkHdFkTqAkVdCqNaTqVvKlLlEvEvLlNqElRlIlKlGcAqFlAcKpSdDpDpKpHvLsRvEvRlGsHpSdEpTdYdCrClYlYnHnAfPrTiLkViIfViSkNgEaPpKpQdWvWcAgGlMvDsCnAvCrAsIqEvNsMsFsLsAsAcTsSvLvGqIkAhSkChWkIrNqQsLqGqTvTcCcDpDpPvEvVsRvAvYsLcTvSvLsGpVdPdEsNrHiKgVgYnGi...
TNEVLETIKARRSVRAYDRKQIPADDLNAILEAGAYAPSGMHYETWHFTAVCNTVKLEELNERIKGAFAKSDDKHLRERGHSETYCCYYHAPTLVIVSNEPKQWWAGMDCACAIENMFLAATSLGIASCWINQLGTTCDDPEVRAYLTSLGVPENHKVYGCVALGYKAEGALLKEKTVKAGTITIVE
3EK3_1_k12
1
-7.5
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753
D3JV03
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7ZOG_2_k12
0
-3
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90655273
Q48406
[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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HPETLVKVKDAEDQLGGRVGYIELDLASGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVGELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSWEPELNEAIPNDERDTTTPVAMATTLRKLLTGELLTAASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYMTGSQATMDERNRQIAEIGASLIKHW
4OP5_1_k12
2
-5.5
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753
Q6WVP7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPLSVAPEMDIMDYCKKEWRGNTQKATCMKMGYEEVSQKFTSIRRVRGDNYCALRATLFQAMSQAVGLPPWLQDPELMLLPEKLISKYNWIKQWKLGDLVDKIKESLTLLRKKWAGLAEMRTAEARQIACDELFTNEAEEYSLYEAVKFLMLNRAIELYNDKEKGKEVPFFSVLLFARDTSNDPGQLLRNHLNQVGHTGGLEQVEMFLLAYAVRHTIQVYRLSKYNTEEFITVYPTDPPKDWPVVTLIAEADRHYNIPVR
3ZNX_1_k12
0
-2.7
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20524
A9CEY9
[CH3][C@@H1][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
CC(CCO)CCO
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ATGGYVQQATGQASFTMYSGCGSPACGKAASGFTAAINQLAFGSAPGLGAGDACGRCFALTGNHDPYSPNYTGPFGQTIVVKVTDLCPVQGNQEFCGQTTSNPTNQHGMPFHFNICEDTGGSAKFFPSGHGALTGTFTEVSCSQWSGSDGGQLWNGACLSGETAPNWPSTACGNKGTAPS
3X2K_1_k12
0
-3.6
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679
P36544
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5OUG_6_k12
0
-2.2
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174
Q09140
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6FSN_3_k12
0
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753
P05413
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
4BUD_1_k12
0
-3.7
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P14273
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7FR6_1_k12
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444205
P56817
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753
P05979
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdSfHfMdRwGdPdNlPdTdAlAvSqLlElAdSlAaGhPdFfTdVkRdSkFdTkVdSpRdPqSdGlYfGcAtGkTmVkYiYaPgTpNpAgGpGaTaVaGaAeIeAeIeVePeGaYqTlAdRfQqSqSfIaKvWsWlGrPrRlLqArSrHnGgFyViVyImTyIgDhTgNpSdTsLhDdQaPqEqSsRlSlSrQsQsMvAsAvLlRvQvVvAvSvLlNcGcTpSpSpShPpInYpGvKrVhDdTsAqRfMyGeVyMeGyWaSaMsGnGlGsGnSrLlIvSnAqAlNvNpPvSsLhKqAeAyVeVyQeAlPyWaHdSpSdTl...
GSHMRGPNPTAASLEASAGPFTVRSFTVSRPSGYGAGTVYYPTNAGGTVGAIAIVPGYTARQSSIKWWGPRLASHGFVVITIDTNSTLDQPESRSSQQMAALRQVASLNGTSSSPIYGKVDTARMGVMGWSMGGGGSLISAANNPSLKAAVVQAPWHSSTNFSSVTVPTLIFACENDSIAPVNSSALPIYDSMSRNAKQFLEICGGSHSCANTGNSDQALIGKKGVAWMKRFMDNDTRYSTFACENPNSTRVCDFRTANCSL
8H5J_1_k12
0
-2.3
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4369456
P22102
[C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][#C][NH0][Branch1][O][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][C][H][H][H][OH0][C@@H1][Ring1][P][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
NCC(=O)N[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1O
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ARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVAKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWV
5J9F_2_k12
2
-6.8
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s101
Q99KH8
[CH1][Branch2][Ring1][=Branch1][CH0][=CH1][CH0][=CH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH1][=CH1][Ring1][=Branch2][NH0][Branch1][C][H][NH0][Branch1][Branch2][C@@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1...
NC1=C2C(C3=Cc4cc[nH]c4NC3)NN(C3CCCC3)C2NCN1
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GMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQ
4QMW_2_k12
1
-8.1
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753
P49366
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6ZOV_3_k12
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8117
P83692
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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1HJS_1_k12
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447634
P43529
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4L5J_1_k12
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P0C0Y9
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5288834
B4PL32
[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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6NYW_2_k12
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8134
A0A0K2VM55
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COCCOCCO
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ADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIMVPN...
6JGN_3_k12
0
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445184
P25440
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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2YP1_2_k12
0
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444205
Q02219
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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9CYL_1_k12
0
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448011
P10828
[CH0][Branch2][Ring1][Branch2][CH2][CH0][=CH0][Branch1][C][CH3][CH1][=CH0][Branch1][=Branch2][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH0][Ring1][=N][CH3][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][Ring2][Ring1][=C]
Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1
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1Q4X_1_k12
1
-8.3
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6989207
P30274
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OC[C@H](O)CS
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3DOG_1_k12
0
-2.9
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447715
P51955
[CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][C@@H1][Branch1][Ring1][CH2][CH3][C@@H1][Branch1][Ring1][OH0][H][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][S][Ring1][#Branch2][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH0][=Branc...
CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
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1OSV_1_k12
1
-10.9
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63062
P03372
[CH0][=Branch1][=C][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH3][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][N]
CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
SdLvAlLlSvLdTdAlDvQrMlVlSvAlLlLvDvAlEdPfPdIfLdYdSwEdYdDdPpTpRdPdFdSaEqAcSvMvMvGvLrLlTvNvLlAlDvRvEvLlVvHrMvIvNsWsAqKvRsVnPrGlFlVvDvLdTdLpHvDlQnVvHqLlLcEvCqAqWsLqElIlLlMlIlGvLqVlWvRvScMlEvHpPqGqKwLtLcFnAgPpNpLdLiLgDgRlNvQnGlKvCsVhEpGpMrVsEvIlFvDvMlLsLnAvTlSsSpRvFcRnMvMvNvLpQdGpEsEnFsVsClLvKsSnIvIsLsLlNvSgGdVdEvEvKaDdHsIs...
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSPGSREWFKDMLS
2JF9_1_k12
1
-10
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78225628
P24397
[CH2][Branch1][=N][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
VdRvLvGdPdKdKqPfPdAaRdKpGlSdMlAvDpVfPdApNvLvMvEvQvIlHvGvLlEvTvLqFlTdVqSaSlEvKlMlRvSvIlVlKvHvFlIlSvEqLlDlKqGqLlSaKqKvGhGdNlIwPvMfIaPfGqWlVlVfEdYaPaTpGlKqEfTfGdDwFaLwAeLwDeLdGaGlTfNkLiRkViVkLiVwKtLrGdGgNhHlDdFiDdTiTdQmNdKiYgRtLdPdDpHcLqRlTeGdTeSlElQvLvWlSlFvIvAlKvCvLvKvEvFvVcDcEvWvYpPvDvGaVdSpEaPfLhPfLyGfFyTaFdSaYaPcAwSh...
VRLGPKKPPARKGSMADVPANLMEQIHGLETLFTVSSEKMRSIVKHFISELDKGLSKKGGNIPMIPGWVVEYPTGKETGDFLALDLGGTNLRVVLVKLGGNHDFDTTQNKYRLPDHLRTGTSEQLWSFIAKCLKEFVDEWYPDGVSEPLPLGFTFSYPASQKKINSGVLQRWTKGFDIEGVEGHDVVPMLQEQIEKLNIPINVVALINDTTGTLVASLYTDPQTKMGIIIGTGVNGAYYDVVSGIEKLEGLLPEDIGPDSPMAINCEYGSFDNEHLVLPRTKYDVIIDEESPRPGQQAFEKMTSGYYLGEIMRLVLLDLY...
3O1W_1_k12
0
-4.7
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s724
P0C024
[NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][Branch1][OH0][CH2][CH0][Branch1][#C][NH0][CH2][CH2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH2][Ring1][Branch2][=OH0][=CH1][CH0][Branch2][Ring1][#Branch1][NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][R...
COc1ccc(CC(=O)NC2=CNCC(OCC(=O)N3CCNC(=O)C3)=C2)cc1
SdMlLvDvDlAlKlAvRlLqRvKvYqDfIpGdGcKvYcSfHpLpPqYfNqKeYkSeVaLeLfPeLwVeAdKdEpGnKaLiHkLtLkFwTfVqRwSdElKpLdRpRpApPhGrEaViCgFgPfGmGtKtRdDdPpTvDaMpDgDnAvAsTrAhLqRvErAvQcEqEfVwGnLqRdPpHvQfVkEdVfVrChCkLhVdPwCdLdIpDpTpDgTyLiIyTiPyFtVyGiLyIgDhHnNvFdQdAtQdPgNdPnAnEtVtKpDdVmFdLiVdPtLlAcYcFlLvHpPfQdVwHdDpQvIvNdHtIwFgEwYdTaNdPvEvDpGr...
SMLDDAKARLRKYDIGGKYSHLPYNKYSVLLPLVAKEGKLHLLFTVRSEKLRRAPGEVCFPGGKRDPTDMDDAATALREAQEEVGLRPHQVEVVCCLVPCLIDTDTLITPFVGLIDHNFQAQPNPAEVKDVFLVPLAYFLHPQVHDQINHIFEYTNPEDGVTYQIKGMTANLAVLVAFIILEKKPT
5QHF_3_k12
2
-6.5
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