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
s651
O88427
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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SMAARVLIIGSGGREHTLAWKLAQSHHVKQVLVAPGNAGTACSEKISNTAISISDHTALAQFCKEKKIEFVVVGPEAPLAAGIVGNLRSAGVQCFGPTAEAAQLESSKRFAKEFMDRHGIPTAQWKAFTKPEEACSFILSADFPALVVKASGLKGVIVAKSKEEACKAVQEIMQEETIVIEELLDGEEVSCLCFTDGKTVAPMPPAQDHKRLLEGDGGPNTGGMGAYCPAPQVSNDLLLKIKDTVLQRTVDGMQQEGTPYTGILYAGIMLTKNGPKVLEFNCRFGDPECQVILPLLKSDLYEVIQSTLDGLLCTSLPVWL...
2QK4_2_k12
2
-6.5
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s17
Q5ZXE0
[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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8BJC_1_k12
0
-4.3
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753
Q5SM23
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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EKTYSGFVAIVGKPNVGKSTLLNNLLGVKVAPISPRPQTTRKRLRGILTEGRRQIVFVDTPGLHKPMDALGEFMDQEVYEALADVNAVVWVVDLRHPPTPEDELVARALKPLVGKVPILLVGNKLDAAKYPEEAMKAYHELLPEAEPRMLSALDERQVAELKADLLALMPEGPFFYPEDYAKSDQTFGEWVAEILREEAMKRLWHEVPYAVATKVEEVAERENGVLYIKAILYVERPSQKAIVIGEGGRKIKEIGQATRKQLEALLGKKVYLDLEVKVYPDWRKDPEALRELGYRS
1WF3_1_k12
0
-2.8
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90255
P13726
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCOCCO
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1N5S_2_k12
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70044437
P59071
[CH3][C@H1][CH2][C@@H1][Branch1][Ring1][OH0][H][OH0][CH0][Ring1][#Branch1][=OH0]
C[C@H]1C[C@@H](O)OC1=O
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7K38_1_k12
2
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174
515062
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8OKH_1_k12
0
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753
Q05769
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3QMO_1_k12
0
-3.7
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8117
Q9RUD2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GSHHVVPNVVQRLFQVKGRRVVRATEVPVSWESFKNGDCFILDLGNNIHQWCGSNSNRYERLKATQVSKGIRDNERSGRARVHVSEEGTEPEAMLQVLGPKPALPAGT
5FAE_1_k12
0
-3.1
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71755944
P17342
[CH3][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH1][Ring1][=N]
Cc1cc(F)cc(S(N)(=O)=O)c1
MdLlKaKaKlQaLeTaVeLaDqLdHaPqGlApGcKvTqRqRpVvLvPlEvIvVlRvEvAcIvKvKvRvLfRqTeVeIeLaAaPqTdRlVvVsAlAvEvMsEcEvAsLnRpGpLpPqVeRaYeMpTdTpAsVdNdVdTdHhSpGvTpEhIsVyDyLyMdChHlAqTvFvTlSlRcLlLlQdPpIhRdVdPdNlYtNqLeNyIeMyDaElAlHvFdTlDfPlSsSsIlAlAsRqGlYqIqSnTqRcVsEnMvGrEnAhAyAyIyFyMyThAnTfPpPfGpTdRpDaAlFaPdDdSaNlSaPdIeMaDeTaEaVdEaVdPdEl...
MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
5RHX_1_k12
0
-4.2
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s33
P54398
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2ZIM_1_k12
1
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s490
Q13164
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Cc1ccc(C(=O)Nc2ccc(OC3=CC4=CNN(C)C4C=C3C3=CNNC3)c(F)c2)c(=O)n1-c1ccc(F)cc1
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PLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG
4EEV_1_k12
1
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444205
P12581
[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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6TXO_2_k12
0
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s670
P31224
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3T7A_1_k12
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90655273
P09211
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1PX6_1_k12
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s489
P11838
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1XMN_1_k12
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176
O60218
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6GUT_1_k12
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177
P00918
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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IQDLIDMGYGYDESDSFIDNS
4ZBJ_2_k12
0
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s201
P05979
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OS(O)(O)CCCN1C=CC=CC1
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3NGQ_1_k12
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s620
P42556
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4CM1_2_k12
1
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753
A0A0H2VDN9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DEH_2_k12
0
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33032
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6FWP_2_k12
0
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444205
P03452
[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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5W5S_1_k12
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867
P00374
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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8R5D_2_k12
0
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s59
Q9JLV6
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2DSI_1_k12
1
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445184
P19498
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4X4K_3_k12
0
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s618
P0DOX7
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2XVH_3_k12
1
-9.8
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90655273
P02945
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OS(O)(O)CCN1CCOCC1
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8A2D_3_k12
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702
Q5AF03
[CH2][Branch1][C][CH3][OH0][H]
CCO
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3LDH_1_k12
0
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s226
Q8X1D8
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NC1=CCN([C@H]2CC[C@H](COP(O)O)O2)C(=O)N1
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3JPQ_1_k12
2
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s35
O15496
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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5EPG_1_k12
1
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679
Q8JUX6
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7H7R_2_k12
0
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753
Q47CX0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7OUA_2_k12
0
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753
Q06187
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1W8O_2_k12
0
-3.4
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s990
P00918
[CH2][Branch2][Ring1][#Branch1][CH1][=CH0][Branch1][C][CH3][CH2][CH2][C@H1][C@@][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][CH2][CH1][Ring1][Branch2][CH3][CH2][CH0][=Branch2][Ring1][C][=CH1][CH2][CH2][CH1][C@@H1][Branch1][Ring1][OH0][H][OH0][CH0][=Branch1][C][=OH0][CH2][Ring1][Branch2][CH3]
CC(=CCCC1CC(=O)O[C@@H]1O)CCC=C(C)CC[C@@H]1C(C)CCCC1(C)C
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4DQM_1_k12
1
-9.2
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447053
P08709
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1WSS_2_k12
0
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s1027
O00418
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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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8FNY_1_k12
1
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8Q3S_1_k12
0
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444205
P16201
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4CPM_1_k12
0
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444205
591978
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7BYX_1_k12
0
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445184
Q9BZX2
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3MW4_1_k12
0
-3.6
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s11
Q00791
[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][=CH1...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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GNLTGKTALVTGASRGIGRAIAEKLGYAGALVAVHYATGADAAAEVAESIEKDGGRAFTVKAELGVPGDVDVLFEGLERGLKERTGATDLDILVNNAGVMAMGAPEEVTPEMFDRMMAVNAKAPFFIVQRALSVMPDGGRIINVSSGLTRVASPDQVTYGMSKGALEQIALHFSRHLGSRRITVNSVAPGSTDNGSALFQIPEVRETLSQLSTFGEVAEPAAIADVVAFLASEDARWITGAFIDASGGTLLG
4KWH_1_k12
1
-10.6
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753
Q9F234
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DOJ_2_k12
0
-3.5
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753
P20509
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKITVLVGGVGGARFLLGVQNLLGLGSFADGPSKHELTAVVNIGDDAWMHGVRICPDLDTCMYTLGGGIDPDRGWGHRNETWNAKEELAAYGVQPDWFGLGDRDLATHLVRSQMLRAGYPLSQVTEALCKRWQPGARLLPASDERSETHVVITDPTDGERRAIHFQEWWVRYRAKVPTHSFAYVGADQATAGPGVVEAIGDADIVLLAPSNPVVSIGPILQIPGIRGALRSTSAPVIGYSPIIADECLKVIGVESTSQAVGEFFGARAGTGLLDGWLVHEGDHAQIEGVKVKAVPLLMTDPEATAAMVRAGLDLAGVS
6UW7_1_k12
0
-3.5
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s1002
P25779
[CH2][Branch2][Ring1][Branch1][CH2][CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring1][#Branch2][H][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][BrH0][H]
O=C(COc1ccccc1Br)NCCC1Nc2ccccc2N1
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APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVG
3KKU_1_k12
1
-7.1
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679
Q9XY07
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5RWY_1_k12
0
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176
Q59140
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6SE9_3_k12
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753
P04825
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5MFS_1_k12
0
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s687
P11309
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2Q0U_2_k12
1
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177
P0DTC1
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLA...
2ZBD_1_k12
0
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6102720
Q01782
[OH0][Branch2][Ring1][Ring1][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH3]
CC(C)CCCC(C)CCO[P@@](=O)(O)OP(=O)(O)O
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LEMRIGHGFDVHAFGGEGPIIIGGVRIPYEKGLLAHSDGDVALHALTDALLGAAALGDIGKLFPDTDPAFKGADSRELLREAWRRIQAKGYTLGNVDVTIIAQAPKMLPHIPQMRVFIAEDLGCHMDDVNVKATTTEKLGFTGRGEGIACEAVALLIKA
2GZL_1_k12
0
-4.6
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s331
P22557
[CH2][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][CH1][SH0][CH1][Branch1][C][CH3][NH0][Branch1][C][H][CH2][Ring1][#Branch1]
CC1NCC(CN2CCNCC2)S1
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LYFQSMFSYDQFFRDKIMEKKQDHTYRVFKTVNRWADAYPFAQHFSSKDVSVWCSNDYLGMSRHPQVLQATQETLQRHGVGAGGTRNISGTSKFHVELEQELAELHQKDSALLFSSCFVANDSTLFTLAKILPGCEIYSDAGNHASMIQGIRNSGAAKFVFRHNDPDHLKKLLEKSNPKIPKIVAFETVHSMDGAICPLEELCDVSHQYGALTFVDEVHAVGLYGSRGAGIGERDGIMHKIDIISGTLGKAFGCVGGYIASTRDLVDMVRSYAAGFIFTTSLPPMVLSGALESVRLLKGEEGQALRRAHQRNVKHMRQLL...
5QQR_2_k12
0
-4.4
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753
Q96ES7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RGVLMTLLQQSAMTLPLWIGKPGDKPPPLCGAIPASGDYVARPGDKVAARVKAVDGDEQWILAEVVSYSHATNKYEVDDIDEEGKERHTLSRRRVIPLPQWKANPETDPEALFQKEQLVLALYPQTTCFYRALIHAPPQRPQDDYSVLFEDTSYADGYSPPLNVAQRYVVACKEPK
5C0M_1_k12
0
-3.6
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s252
B9KG20
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][R...
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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MKLVTVIIKPFKLEDVREALSSIGIQGLTVTEVKGFGRQKGHAELYRGAEYSVNFLPKVKIDVAIADDQLDEVIDIVSKAAYTGKIGDGKIFVAELQRVIRIRTGEADEAALMKLVTVIIKPFKLEDVREALSSIGIQGLTVTEVKGFGRQKGHAELYRGAEYSVNFLPKVKIDVAIADDQLDEVIDIVSKAAYTGKIGDGKIFVAELQRVIRIRTGEADEAAL
2NUU_1_k12
1
-10.4
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679
Q9Y006
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4LT2_1_k12
0
-2.1
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s653
P9WPP9
[CH1][Branch2][Ring1][S][NH0][NH0][Branch1][C][H][CH2][CH0][=CH1][CH0][Branch1][=Branch2][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][=CH1][CH0][Branch1][C][FH0][=CH0][Ring1][O][CH0][Ring1][S][=OH0][CH0][Branch1][Ring2][CH2][OH0][H][=CH0][Branch2][Ring1][#C][CH0][=CH1][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][...
Cn1cc(C2=C(CO)C(N3NCc4cc(C(C)(C)C)cc(F)c4C3=O)NC=C2)cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O
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WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEN
6XE4_1_k12
1
-12.4
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174
Q9I5F3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6Y4L_1_k12
0
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s200
D1C7A6
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NC1NC(=O)c2c(CN[C@H]3CC[C@H](O)[C@@H]3O)cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2N1
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7U91_1_k12
1
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59271992
P12497
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COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
TdLaGaNdTdTkSfSkVfIfLwTdNaYdMpDlTqQdYiYwGtEwIkGfIwGaTvPvPtQdTiFwKtVaVfFaDkTqGqSaSfNaVwWeVfPaSaSpKlCaSpRvLvYqTvAlCsVvYpHgKrLhFdDdAlSvDpSgSpSfYkKdHdNdGfTqEkLdTkLdRdYdSlTfGgTiVwSiGaFgLkSiQwDtIwImTdVdGrGnIdTiVfTtQfMiFhGgEhVtTrEdMdPhAvLgPvFsMvLvAdEpFtDrGiVyVqGhMpGfFqIlElQrAhIiGvRsVgThPgIvFlDnNrIvIvSvQvGnVhLaKnEaDsVkFkSwFkYa...
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFY...
4RZ1_2_k12
1
-9.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
445184
P03437
[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
QdDpLpPpGpNpDpNpSdTdAdTdLdCdLdGdHdHdAfVaPlNdGfTaLfVaKcTdIpTpDgDhQgIfEtVfTrNfAwTdEwLqVaQfSeSdSfTpGqKaIaCaNcNpPdHwRhIeLaDeGqIvDqCaTdLvIvDlAcLlLqGaDqPlHvCnDvVvFcQaNfEhTfWtDqLeFyVeEyReSpKnAhFdSgNqCaYfPaYaDaVaPpDpYvAvSvLvRqSfLqVvAqSqSlGgTtLsEhFwIdTfEdGdFwTdWqTpGfVwTdQkNqGdRfSaNqAsCrKdRnGdPpGdStGhFhFhSpRfLwNiWwLtTfKgSdGpSqTa...
QDLPGNDNSTATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGRSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGIHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGM...
1HGE_3_k12
0
-2.8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
8900
Q8CTG8
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
GdAaEfIpYdNdKpDdGqNkKtLkDdLkYwGkKkIwDkGfLkHaYkFpSwDpDpKpSvVrDhGgDtQfTtYwMmRkViGkVmKkGmEkTgQdIpNdDpQfLkTiGkYiGwQmWwEmYkNiVaQtAdNrNdTdEpSpSdSpDdQgAiWdTtRqLdAtFkAiGwLmKgFgGqDqAvGwSiFkDiYwGfRwNfYaGqVcVlYcDvVfTlSvWlTqDvVdLdPpEpFdGdGdDaGpDaTfYhGhSaDlNqFaLrQnStRtAhNgGtVkAiTkYtRkNgSaDlFnFsGvLvVhDhGqLkNiFkAmLkQmYkQgGaKwNdGaSaVc...
GAEIYNKDGNKLDLYGKIDGLHYFSDDKSVDGDQTYMRVGVKGETQINDQLTGYGQWEYNVQANNTESSSDQAWTRLAFAGLKFGDAGSFDYGRNYGVVYDVTSWTDVLPEFGGDGDTYGSDNFLQSRANGVATYRNSDFFGLVDGLNFALQYQGKNGSVSGEGATNNGRGWSKQNGDGFGTSLTYDGISAGFAYSHSKRTDEQNSVPALGRGDNAETYTGGLKYDANNIYLASQYTQTYNATRAGSLGFANKAQNFEVVAQYQFDFGLRPSVAYLQSKGKDLERGYGDQDILKYVDVGATYYFNKNMSTYVDYKINLLD...
6RCK_1_k12
0
-2.9
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
s448
P83791
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][P][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCC
MdApNdVpYvDvWvFcQcEvRpLpEvIvQvAvLvAvDcDlVvTvSvKdYdVdPdPdHlVdNdIpFlYvCcLlGvGvIvTlLvTvClFvLvIlQlFlAvTlGvFvAvMcTvFvYqYaKdPlTfVlTvEpArYlAvSsVlQvYcIlMcNpEpVdSdFcGsWvLvIsRvSvIsHnRvWvSsAlSvMsMsVlLvMsMlIvLsHnVvFvRvVcYvLvTvGvGqFcKdKdPpRnEvLvTlWvIvSlGsVvIvLlAnVvIlTsVvSlFlGvVlTlGvYqSqLrPsWvDdQdVvGnYqWvAsVlKqIpVvSlGqVpPqEcAvIdPpVd...
MANVYDWFQERLEIQALADDVTSKYVPPHVNIFYCLGGITLTCFLIQFATGFAMTFYYKPTVTEAYASVQYIMNEVSFGWLIRSIHRWSASMMVLMMILHVFRVYLTGGFKKPRELTWISGVILAVITVSFGVTGYSLPWDQVGYWAVKIVSGVPEAIPVVGVLISDLLRGGSSVGQATLTRYYSAHTFVLPWLIAVFMLLHFLMIRKQGISGPLMATLKKPDLSDPKLRAKLAKGMGHNYYGEPAWPNDLLYVFPVVIMGTFACIVALSVLDPAMVGEPADPFATPLEILPEWYLYPVFQILRSVPNKLLGVLLMASVP...
4H13_5_k12
1
-7.2
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444205
O31698
[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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KPFLSAWPSAVVPRGGHVTLRCHYRHRFNNFMLYKEDRIHIPIFHGRIFQESFNMSPVTTAHAGNYTCRGSHPHSPTGWSAPSNPVVIMVTGNHRKPSLLAHPGPLVKSGERVILQCWSDIMFEHFFLHKEGISKDPSRLVGQIHDGVSKANFSIGPMMLALAGTYRCYGSVTHTSYQLSAPSDPLDIVVTGPYEKPSLSAQSVTLSCSSRSSYDMYHLSREGGAHERRLPAVRKVNRTFQADFPLGGTYRCFGSFRHSPYELSDPSDPLLVS
5B38_1_k12
0
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444205
P02699
[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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2HPY_4_k12
0
-4
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s274
P02945
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH2][CH1][=CH0][Branch1][Ring1][CH2][CH3][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CCC(C)=CCC=C(C)C=CC1=C(C)CCCC1(C)C
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GRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIF
5B35_6_k12
1
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16758224
P44849
[CH1][=CH0][NH0][Branch1][=Branch2][CH2][CH2][CH2][NH0][Branch1][C][CH3][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH1][=CH1][CH0][Ring1][P][=CH1][CH1][=CH1][Ring2][Ring1][Branch1]
CNCCCN1c2ccccc2C=Cc2ccccc21
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REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFIT...
2QB4_2_k12
1
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174
Q9Y6E0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8QLT_2_k12
0
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A0R618
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174
P0DTU4
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6Q1Y_4_k12
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81462
Q89VT8
[C@@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
PdIaTeGeLeVeYdDdQlRvMlMqLvHwHaNfMpWpDdScHpHdPlEqLhPsQcRlIlSvRlIlFvSvRlHcEvEvLvRvLnLvSvRrChHdRyIfPyAfRdLfAaTdEpEvElLlAlLlCfHaSdSpKqHlIlSvIvIlKvSvSqElHpMdKdPvRvDvLqNvRvLvGqDvEvYeNaSdIeFhIgShNnEcSnYsTvClAlLrLrAlAqGrSrClFlNrSqAlQvAcIcLvTvGvQvVhRvNeAyVeAyIsVgRdPdPfGaHlHqAaEaKrDyTaAaCyGdFsChFrFgNrTsAvAqLsTsAvRsYsAsQcSvIvTpRn...
PITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSML...
6DVM_2_k12
0
-3.2
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[0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
P0AFL3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdDaHdHdHfDqGqYpQhAdPdPdEpDcIvAvLvRvVvKvAvLvEvSvLvLcIvEvKvGvLnVdDdPpAvAvMvDvLvVvVcQcTcYlEvHpKpVwGaPqRlNlGvAlKlVlVlAlKcAvWvVvDpPvAvYlKvAvRvLcLqAvDfGvTqAvGsIsAcEvLvGpFfSdGdVdQlGaEpDgMeVhIeLaEeNdTdPpAqVeHqNeVaFeVaCaTlLvAaSqArYaPhWcPrTnLhGgLgPdPdAsWnYrKgAtAnPvYcRsSvRcMcVvSpDpPvRqGvVqLlAvEvFvGvLdVhIdPdApNrKhEdIyRdVyWhDhTcTp...
HDHHHDGYQAPPEDIALRVKALESLLIEKGLVDPAAMDLVVQTYEHKVGPRNGAKVVAKAWVDPAYKARLLADGTAGIAELGFSGVQGEDMVILENTPAVHNVFVCTLASAYPWPTLGLPPAWYKAAPYRSRMVSDPRGVLAEFGLVIPANKEIRVWDTTAELRYMVLPERPAGTEAYSEEQLAELVTRDSMIGTGLPTQPMNGIHDTGGAHGYGPVYREPNEPVFRYDWEKTVMSLLPALLANGNFNLDEFRHSIQRMGPAHYLEGTYYEHWLHVFENLLVEKGVLTATEVATGKAASGKTATPVLTPAIVDGLLSTGA...
3QYG_1_k12
0
-4.2
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753
P40110
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdRaEaCeIaSeIeHqVwGaQqAlGsVlQvIlGcNvAlCqWvEvLqYvCcLvElHqGvIaQaPlDlGqQaMrPpSpDdKpTpIaGqGaGdDdDaSlFqNvTsFqFwSgEhThGnAvGrKgHtVaPgRsAyVaFyVeDfLaEdPcTpVrIlDvEcVcRcTvGdTsYnRnQnLnFyHdPpElQrLyIyTyGhKhEdDgAqAqNqNaYlAlRcGqHaYpTvIsGqKvEvIcIlDvLsVvLvDvRsInRvKvLsAvDvQvCdTpGdLyQqGaFyLeVyFeHaSeFqGgGgGnTnGrSqGnFnTvSlLnLnMlEvRvLcScVvDv...
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5XAF_2_k12
0
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4YCK_2_k12
0
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8076
376011
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][CH2][CH3]
CCOCCO
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3KE7_2_k12
0
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446996
Q5IS75
[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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SSGLVPRGSHMGYSATAPVNLTRPATVPSMDGWTDGTGAWTLGEGTRVVSSDALAARAQSLASELTKFTDVDIKAATGSATGKDISLTLDASKKAELGDEGFKLNIGSKGLEVIGATDIGVFYGTRSVSQMLRQGQLTLPAGTVATKPKYKERGATLCACQINISTDWIDRFLSDMADLRLNYVLLEMKLKPEEDNTKKAATWSYYTRDDVKKFVKKANNYGIDVIPEINSPGHMNVWLENYPEYQLADNSGRKDPNKLDISNPEAVKFYKTLIDEYDGVFTTKYWHMGADEYMIGTSFDNYSKLKTFAEKQYGAGATPN...
4H04_1_k12
2
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444205
P19139
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1LBT_2_k12
0
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445184
Q5XIM7
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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2DW1_1_k12
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8172
Q88KV1
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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SLIPEIDAFLGCPTPDAWIEAALADQETLLIDHKNCEFKAASTALSLIAKYNTHLDLINMMSRLAREELVHHEQVLRLMKRRGVPLRPVSAGRYASGLRRLVRAHEPVKLVDTLVVGAFIEARSCERFAALVPHLDEELGRFYHGLLKSEARHYQGYLKLAHNYGDEADIARRVELVRAAEMELIQSPDQELRFHSGIPQ
6ZMB_1_k12
0
-3.1
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441302
P52895
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][CH0][Ring1][=Branch1][=OH0]
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
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4XO6_5_k12
1
-10.1
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s194
Q9BYW2
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CC(C)C1=CC(c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)NC(N)N1
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3S2P_1_k12
1
-8.9
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5288834
Q92835
[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
TdKvGvAvIlVvRvWlGvKvRvKlEvKvLlIvEvEvIlRvAvRlEvEvEvRlNvAvLlVvVvRvLlGvEvIlDvRvTvFlAvVvAlRvEvEvFlDvTvVlVvKvEvLlEvEvAlRvKvSlLlYvEvGlEvAvRvIlKvRvAlEvEvEvKlEvRvLlKvAvElIlLvTvGlEvAvRcLqPvGvLlRvEvRlAlEvNvLlRvRvLvVlEvEvKlRvAvEvIlSvEvLlEvRvRvLlSvSvIvTpSvQpSvFvEvLsRvIvKvLnSvDvLsEvKvEvLnEvLvAsRvKvDvLnEvKvVsLvAvEvEsRvAvVsRvEvEsInEv...
TKGAIVRWGKRKEKLIEEIRAREEERNALVVRLGEIDRTFAVAREEFDTVVKELEEARKSLYEGEARIKRAEEEKERLKAEILTGEARLPGLRERAENLRRLVEEKRAEISELERRLSSITSQSFELRIKLSDLEKELELARKDLEKVLAEERAVREEIEVAKRRINELDTLIERERGELAKLRGRIERLERKRDKLKKALENPEARELTEKIRAVEKEIAALREELSRVEGKLEGL
5XG2_1_k12
0
-2.8
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753
Q6P9V9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
CdIqPwLaWkGaTkVdSwIdQfGfNqRdSpEdMrEqDkAdFkAeVkSaPfHqFnLdKfLqPaIcKvMlLpMdGdDpHcLrTgHgLwTgGkHiFkFiGkViYkDgGkHdGpGdHrKqVlAnDvYvCcRhDvRpLlHvFvAlLlArEvElIsEvRvIvKvDvEvLpGvRnQqVvQvWvDlKvVsFvTqSvCsFqLvTqVsDlGcEqIqEcGqKnIdGfRpAdDvKtVhLrEdAhVrAdSdEqTqVmGwSiTwAmVwVmAwLiVdCtSpSwHkIiVkViSwNtCwGaDaSwRwAkVwLwFqRfGqKlEdAiMdPtLqSaVdDh...
CIPLWGTVSIQGNRSEMEDAFAVSPHFLKLPIKMLMGDHLTHLTGHFFGVYDGHGGHKVADYCRDRLHFALAEEIERIKDELGRQVQWDKVFTSCFLTVDGEIEGKIGRADKVLEAVASETVGSTAVVALVCSSHIVVSNCGDSRAVLFRGKEAMPLSVDHKPDREDEYARIENAGGKVIQWQGARVFGVLAMSRSIGDRYLKPYVIPEPEVTFMPRSREDECLILASDGLWDVMNNQEVCEIARRRILMWHKKNGAPPLAERGKGIDPACQAAADYLSMLALQKGSKDNISIIVIDLKAQR
6ZUC_1_k12
0
-3.2
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679
P15289
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCqGpThTqTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSvEvDcMqLaNpPpNpYsEvDvLsLcIvRvKdSdNqHvNsFiLwViQgAdGpNnVdQtLfRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsTrPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGsSgPgSdGdViYgQiCwAtMlRfPnNlFrTwIiKaGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5REF_1_k12
0
-2
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444205
P0DOX7
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8172
P00338
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OCCOCCOCCO
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B1JS09
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OCC(O)CO
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SVMKIALIAHDKKKQDMVQFTTAYRDILKNHDLYATGTTGLKIHEATGLQIERFQSGPLGGDQQIGALIAANALDLVIFLRDPLTAQPHEPDVSALIRLCDVYSIPLATNMGTAEILVRTLD
6F2C_1_k12
0
-3.6
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753
O81395
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdQdIdTdLvWpKdRfPqLwVwTwIkKaIfGpGnQdLiKdEiAaLgLeDdTaGpAdDpDaTfVeIeEeEdMdSdLdPdGdRdWwKdPwKdMwIdGaGdIpGpGgFiIdKiVwRtQkYdDfQqItIwImEqItAnGnHrKiAdItGtTiVyVtVyGyPpTdPpVgNgIyIdGyRpNvLgLcTvQvIvGpAdTdLdNdFdPdQdIdTdLvWpKdRfPqLwVwTwIkKaIfGpGnQdLiKdEiAaLgLeDdTaGpAdDaDaTwVeIaEeEdMdSdLdPdGdRaWwKdPwKdMwIdGaGdIdGvGgFiIdKiVwRtQkYdDfQq...
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVVVGPTPVNIIGRNLLTQIGATLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVVVGPTPVNIIGRNLLTQIGATLNF
3PWR_1_k12
0
-3
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s724
P0DTC1
[NH0][Branch1][P][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH1][Ring1][#Branch1][Branch1][C][H][CH0][=CH0][CH0][=Branch1][=Branch2][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(Cc1cccc(F)c1)NC1=c2ccccc2=CNC1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSlEvDcMqLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNsFiLwViQgArGpNnVdQtLwRgVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIqDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFSGFRKMAFPSGKVEG...
7GIB_2_k12
1
-7.2
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174
388149
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
NdLdTdTpRvEvLvLvAvVvSlRlAvSvLlRvEvLcKcRvRvGpVlIfRpSdGsNpAdPvAfGqDrYvAqElLsLlVvQcRvAlTqDvGwEdLaAdNhApSpQdKqSqWaDgItRaThTpEvGgDfRgLeQhVeKwAeRaVeIdTaDdElHpApNqGvErRlQkLtSdTfIaRqSdWlDpFgDfAwAyVwIyVfLyFhDyDpNvFsRaVtWdRwAiAkRtVgPgAsAvIlMqKvEvAqAwYdYdSdQpHvVvRnGgYiTmVhYgApKhDvAcLrLrNvHpSpErVmEdDtWcTrEvQsLsRvSvVpEpQd
NLTTRELLAVSRASLRELKRRGVIRSGNAPAGDYAELLVQRATDGELANASQKSWDIRTTEGDRLQVKARVITDEHANGERQLSTIRSWDFDAAVIVLFDDNFRVWRAARVPAAIMKEAAYYSQHVRGYTVYAKDALLNHSEVEDWTEQLRSVEQ
8Q5N_1_k12
0
-2.7
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s688
Q3L887
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6KSA_1_k12
1
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90655273
Q8JUX6
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OS(O)(O)CCN1CCOCC1
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5TP4_3_k12
2
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243
P9WP23
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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5TJZ_4_k12
0
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8200
P23946
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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8AK9_5_k12
0
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8200
Q9H2K2
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4IKB_1_k12
0
-3.1
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1005
P18031
[CH0][=Branch1][C][=CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
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