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
s477
Q16881
[CH1][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][C@@H1][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@H1][CH2][CH2][C@@H1][Ring1][#Branch2][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch2][Ring1][Branch1][CH0][=CH1][NH0][Branch1][C][H][CH1][CH0][Ring1][=Branch1][=CH1][CH0][Branch1][C][FH0][...
COP(=O)(OC)C1=CNC(N[C@H]2[C@H]3CC[C@H](CC3)[C@@H]2C(=O)O)NC1C1=CNC2NC=C(F)C=C12
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SSFSFGGFTFKRTSGSSIKREEEVLTGNLQTLKIRVHEGYEEFTMVGKRATAILRKATRRLVQLIVSGRDEQSIAEAIIVAMVFSQEDCMIKAVRNFVNLNPMHQLLRHFQKDAKVLFQNWGIEHIDNVMGMVGVLPDMTPSTEMSMRGIRVSKM
7XME_1_k12
1
-10.5
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753
P18031
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SEFEFAAMTKELNACREQLLEKEEEISELKAERNNTRLLLEHLEALVPGSEFEFAAMTKELNACREQLLEKEEEISELKAERNNTRLLLEHLEALVS
7D2G_1_k12
0
-3.2
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445395
P32906
[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][OH1][=Branch1][C][=OH0][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
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NPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGGFLITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLWHVGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTYEISQVVEDYRRSALNAIEAGFDGIEIHGAHGYLIDQFLKDGINDRTDEYGGSLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLAVVERLNKIQLHSGSKLAYLHVTQPRYVAYGQTEAGRLGSEEEEARLMRTLRNAYQGTFICSGGYTRELGIE...
9EM4_1_k12
1
-11.7
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92209481
Q3Z3H6
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][CH2][C@@H1][Ring2][Ring1][Branch1][OH0][H]
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6KY9_1_k12
1
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Q60317
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6JZC_1_k12
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3SEW_1_k12
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5288834
P0C6Y8
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3TAY_1_k12
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s725
P45745
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7C1R_2_k12
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90655273
P09211
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OS(O)(O)CCN1CCOCC1
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5SB9_4_k12
0
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40429129
P15090
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7237
P14779
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P11838
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y3A_3_k12
0
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1174
P12758
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O=c1cc[nH]c(=O)[nH]1
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ADVFHLGLTKAMLDGATLAIVPGDPERVKRIAELMDNATFLASHREYTSYLAYADGKPVVICSTGIGGPSTSIAVEELAQLGVNTFLRVGTTGAIQPHVNVGDVIVTQASVRLDGASLHFAPMEFPAVANFECTTAMVAACRDAGVEPHIGVTASSDTFYPGQERYDTVTGRVTRRFAGSMKEWQDMGVLNYEMESATLFTMCATQGWRAASVAGVIVNRTQQEIPDEVSAVSIVVAAAKKLLA
4YJK_1_k12
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753
Q5R8Z4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6L6G_1_k12
0
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8058
P48449
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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1W6K_1_k12
0
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174
P06008
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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0
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8117
P05881
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6XEB_1_k12
0
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Q460N5
[OH0][=S@@][Branch1][C][CH3][CH3]
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5QIA_1_k12
0
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8189
Q7WTU0
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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6CZ9_2_k12
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446996
Q03591
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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1WLD_1_k12
0
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5803
P01857
[CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH0][Branch1][C][IH0][=CH0][Branch1][P][OH0][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][IH0][=CH1][Ring1][=Branch2][CH0][Branch1][C][IH0][=CH1][Ring2][Ring1][#Branch1]
O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
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2PIU_2_k12
2
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444205
A8PUY5
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5GW8_4_k12
2
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753
P0DOX7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7PC8_1_k12
0
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s631
P43912
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][S][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH1][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][CH2][SH0][H]...
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)NCCC(=O)NCCS
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HMSIIGVGIDVAEVERFGAALERTPALAGRLFLESELLLPGGERRGVASLAARFAAKEALAKALGAPAGLLWTDAEVWVEAGGRPRLRVTGTVAARAAELGVASWHVSLSHDAGIASAVVIAEG
2JBZ_1_k12
2
-5.4
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s191
P53350
[NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH0][CH1][=CH1][CH0][Branch2][Ring1][#Branch1][CH0][=CH1][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH0][Branch1][Branch1][OH0][CH2][CH2][CH3][CH1][=CH1][Ring1][=C][=CH1][CH1][Ring2][Ring1][=N][Ring2][Ring1][Ring...
CCCOc1ccc(C2=CC3NC(N)=CC(C)=C3C=C2)cc1CN
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RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKD...
6PN1_3_k12
1
-9.7
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240551
Q7NDN8
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][C@][Branch1][Ring1][CH2][CH3][Branch1][Ring2][CH2][CH2][BrH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Ring1][#C][=OH0]
CCC1(CCBr)C(=O)NC(=O)NC1=O
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VSPPPPIADEPLTVNTGIYLIESYSLDDCAETFKVNAFLSLSWKDRRLAFDPVRSGVRVKTYEPEAIWIPEIRFVNVENARDADVVDISVSPDGTVQYLERFSARVLSPLDFRRYPFDSQTLHIYLIVRSVDTRNIVLAVDLEKVGKNDDVFLTGWDIESFTAVVKPANFALEDRLESKLDYQLRISRQYFSYIPNIILPMLFILFISWTAFWSTSYEANVTLVVSTLIAHIAFNILVETNCPKTPYMTYTGAIIFMIYLFYFVAVIEVTVQHYLKVESQPARAASITRASRIAFPVVFLLANIILAFLFFVSPPPPIAD...
5L4H_1_k12
2
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8117
P26827
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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753
O34660
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4O6R_2_k12
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P19582
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5W1L_1_k12
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s759
Q96CA5
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4RI2_1_k12
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62551
Q23551
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
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5NBK_2_k12
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s496
P42212
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5QSM_1_k12
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444205
Q5UNS9
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2F1A_2_k12
0
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79015
152026
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
AdNvLcAvPcAvVcAvPvAvLvAvPd
ANLAPAVAPALAP
3SBN_3_k12
0
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174
Q9X6P4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5W5Z_1_k12
0
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753
P01857
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HHHARATGKTFRSGNSEAVRLPRDLAFGADVELTLIRSGDVLTIYPSKGSIADLVATLNQMPRPDSVEAYVLDTNVAIHLRDGDPEVTTRVTALNGAILLSIISRVELEGGVYREAAQAGLRRSRLDVMLKVLPVLDFDGAAADEYRRIVESAGYSRRKVVDRMIAAQALAHRATFVTFNADDFRDIPGLSLLAWAYVLDTNVAIHLRDGDPEVTTRVTALNGAILLSIISRVELEGGVYREAAQAGLRRSRLDVMLKVLPVLDFDGAAADEYRRIVESAGYSRRKVVDRMIAAQALAHRATFVTFNADDFRDIPGLSLL...
5L6M_2_k12
0
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8172
Q9Y5Y4
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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ATLKPLCPILEQMSRLATSIRYIDHAAVLLHGLASLLGLVENGVILFVVGCRMRQTVVTTWVLHLALSDLLASASLPFFTYFLAVGHSWELGTTFCKLHSSIFFLNMFASGFLLSAISLDRCLQVVRPVWAQNHRTVAAAHKVCLVLWALAVLNTVPYFVFRDTISRLDGRIMCYYNVLLLNPGPDRDATCNSRQAALAVSKFLLAFLVPLAIIASSHAAVSLRLQHRADLGLQHRNIFEMLRIDEGGGSGGDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDE...
6D27_1_k12
0
-3
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444205
Q6NSJ0
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7QQH_2_k12
0
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s226
O15111
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CCC1=C(c2ccc3c(c2)N(CCCOC)C(=O)C(C)(C)O3)C(NCCNS(=O)(=O)c2ccc3ccccc3c2)NC(N)N1
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2IL2_1_k12
1
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6503
A0NLY7
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NC(CO)(CO)CO
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8F9X_3_k12
0
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s218
O34508
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CN1CC(C2C=Cc3occ(-c4cccc(Oc5ccccc5)c4)c3N2)=CN1
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SMHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNVDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGLSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILFVQSDYTRTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVEHERLFDLIQKMLEYDPAKRITLREALKHPF...
6I5H_3_k12
1
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s628
P02699
[C@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH1][=CH1][CH2][CH3]
CCC=C[C@H](O)[C@H](O)CO
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2PED_8_k12
0
-4.8
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445184
P05164
[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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CPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAAVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVF...
7QZR_4_k12
0
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753
P18188
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4URH_1_k12
0
-4
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s342
Q8NKB0
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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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1GP2_1_k12
1
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s684
P29274
[NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Ring2][Ring1][C][CH0][=CH1][CH1][Branch1][C][CH3][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][Ring1][=Branch2]
CC1=CC(C2=C(c3ccccc3)NC(N)NN2)=CC(C)N1
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SVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLKQMESQPLPGERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRS
3UZA_1_k12
1
-8.9
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753
P00489
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPHMATGQDRVVALVDMDCFFVQVEQRQNPHLRNKPCAVVQYKSWKGGGIIAVSYEARAFGVTRSMWADDAKKLCPDLLLAQVRESRGKANLTKYREASVEVMEIMSRFAVIERASIDEAYVDLTSAVQERLQKLQGQPISADLLPSTYIEGLPQGPTVQKEGMRKQGLFQWLDSLQIDNLTSPDLQLTVGAVIVEEMRAAIERETGFQCSAGISHNKVLAKLACGLNKPNRQTLVSHGSVPQLFSQMPIRKIRSLGGKLGASVIEILGIEYMGELTQFTESQLQSHFGEKNGSWLYAMCRGIEHDPVKPRQLPKTIGCS...
4ECQ_1_k12
0
-2.7
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867
P28720
[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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STQYPVVDHEFDAVVVGAGGAGLRAAFGLSEAGFNTACVTKLFPTRSHTVAAQGGINAALGNMEEDNWRWHFYDTVKGSDWLGDQDAIHYMTEQAPASVVELENYGMPFSRTEDGKIYQRAFGGQSLKFGKGGQAHRCCCVADRTGHSLLHTLYGRSLRYDTSYFVEYFALDLLMENGECRGVIALCIEDGSIHRIRARNTVVATGGYGRTYFSCTSAHTSTGDGTAMVTRAGLPCQDLEFVQFHPTGIYGAGCLITEGCRGEGGILINSQGERFMERYAPVAKDLASRDVVSRSMTLEIREGRGCGPEKDHVYLQLHHL...
3AE4_3_k12
2
-5.1
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10903
P11838
[OH0][Branch1][C][CH3][CH2][CH3]
CCOC
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4DUQ_1_k12
0
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447053
P29016
[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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4UNX_2_k12
0
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149445585
Q9ALN9
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][Ring1][#C]
CC1NC=C(CO)C(C=O)=C1O
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5UID_1_k12
2
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57411956
P00396
[OH0][=CH0][Branch2][Ring2][#Branch1][NH0][Branch2][Ring1][Ring1][CH2][C@H1][CH2][NH0][Branch1][C][H][CH2][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][CH2][Ring1][O][CH2][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2][CH2][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C...
Nc1ccc(CC(=O)N(Cc2ccc(N)cc2)C[C@H]2CNCC=C(CO)C2)cc1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
3T6I_2_k12
1
-7.4
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753
P07662
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PQAPIAAYKPRSNEILWDGYGVPHIYGVDAPSAFYGYGWAQARSHGDNILRLYGEARGKGAEYWGPDYEQTTVWLLTNGVPERAQQWYAQQSPDFRANLDAFAAGINAYAQQNPDDISPDVRQVLPVSGADVVAHAHRLMNFLYVASPGRTLGQGDPPDLSNSWAVAPGKTANGNALLLQNPHLSWTTDYFTYYEAHLVTPDFEIYGATQIGLPVIRFAFNQRMGITNTVNGMVGATNYRLTLQDGGYLYDGQVRPFERRQASYRLRQADGTTVDKPLEIRSSVHGPVFERADGTAVAVRVAGLDRPGMLEQYFDMITAD...
2AE4_1_k12
0
-3.1
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s666
Q498M4
[CH1][Branch1][#C][SH0][CH2][CH0][Branch1][=Branch2][NH0][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][=OH0][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][Ring2][Ring1][#Branch1][H]
O=C(CSC1NC(C(F)(F)F)=CC(O)N1)N1CCCCC1
CdDpAvFpVaGaTkWwKkLwVdSdSkEdNcFpDlDvYlMcKvElVvGpVfGdFdAvTlRsKvVvAvGvMvAwKtPwNiMwIgIwSdVdNdGpDqVkIiTkIiKwSiEdStTpFqKdNiTdEiIdSiFdIgLaGqQdEwFdDwEdVqTdAsDsDgRdKtVwKtSwThIwThLaDdGvGqVkLiVwHiVwQtKdWdDpGnKaSiTkTiIwKiRwKhRdEdDpDqKwLtVwViEwCiVdMgKvGpVdTiSmTiRiViYiEhRhAd
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
1TOU_1_k12
1
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8117
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5L9I_3_k12
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445184
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1LX5_1_k12
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92332561
P0C0Y9
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5HHF_4_k12
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3777159
P18031
[C@@][Branch1][=Branch2][N@+1][Branch1][C][H][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
[NH3+]C(CO)(CO)CO
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7GUA_1_k12
0
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s214
P06845
[CH2][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][=N]
OCC1=CC(O)=C(O)CO1
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3NQ1_1_k12
2
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176
A0A087WNH6
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5M5K_6_k12
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9818005
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448337
F8G0P1
[CH0][Branch1][N][C@H1][Branch1][Ring1][OH0][H][CH2][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#C]
NC[C@@H](O)c1ccc(O)cc1
KdVeVeIeIeGaAqGaFlAlGsLlVlAlAlRvElLcQvTvAvGvIhEdYyEaIyLeEhAqKaDpRdIhGhGpRqAfWdTwEdEdRdMpGhRdPtLdEtLlGgAaTwWfVaHdWvFlQlApHlTvWvTvElIcMvRvYlGpQqRnTpEqIkTfAwSfPdSaGfNaDfAeHwWeVaTfDpGnKdViVdKtGdTtEpDvDvLlDvEvKlLvTfAvAlMlGlVqTlYqEpGcSlEvElYqFpPvNpPlHlDqPnLhWlVcLvSdDpDpFnDpGdPdApEvVsRnEvRvFvLlSvDqDlQqTfNfAsIlDvLsVsKvEvAvGpFd...
KVVIIGAGFAGLVAARELQTAGIEYEILEAKDRIGGRAWTEERMGRPLELGATWVHWFQAHTWTEIMRYGQRTEITASPSGNDAHWVTDGKVVKGTEDDLDEKLTAAMGVTYEGSEEYFPNPHDPLWVLSDDFDGPAEVRERFLSDDQTNAIDLVKEAGFDQETIDLVDAFWCAGYIGDPYTGSALMAKQWGALSDNRYRVMEDITLKWKLNNGMRSLYDGIAGDLNTDIRLNTPVAKVEHVTTESGEVIEASAVICTVPVGALSNIEFSPALPDAVQSVIDDKWNSQGAKIWIKIKGHHRFLGYAPKPAKMSVVRSEYF...
8EEF_1_k12
2
-6
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s124
P23687
[CH3][NH0][C@H1][Branch1][Ring1][CH1][=OH0][CH2][C@@H1][CH2][CH2][CH2][CH2][C@@H1][Ring1][=Branch1][CH2][Ring1][N]
CN1C[C@H]2CCCC[C@H]2C[C@H]1C=O
PdQdIaTdLvWpKdRfPrLwVfTwIkRaIfGpGnQdLiKdEiAeLgLeDdTaGpAaDqDaTwVeLdEeEaMdNdLdPdGdKaWwKdPwKdMwIdGaGdIpGpGgFiIdKiVwRtQkYdDfQqItPwVmEgItCpGnHqKiAdItGtTiVyLtVyGdPhSdPpVgNgIyIdGyRdNvLgLcTvQsIrGvCdTdLdNpFcNdPdQdIdTdLvWpKdRfPqLwVfTwIkRdIfGqGnQdLiKdEiAaLgLeDdTaGpAaDqDaTwVeLaEeEaMdNdLhPdGdKdWwKdPwKdMwIdGaGdIpGvGgFiIdKiVwRtQkYdDa...
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPSPVNIIGRNLLTQIGCTLNFNPQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPSPVNIIGRNLLTQIGCTLNF
2FGU_3_k12
2
-6.8
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444205
P36362
[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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RARVVCYFSNWAVYRPGVGRYGIEDIPVDMCTHIIYSFIGVTEDTQQVLIIDPELDVDKNGFKNFTSLRSKHPGVKFTVAVGGWAEGGSKYSKMVAAKSTRMAFVRSVVDFLNKYNFDGLDLDWEYPGAADRGGSFSDKDKFLYLVQELRRAFIREGKGWELTAAVPLANFRLMEGYHVPELCQELDAIHVMSYDLRGNWAGFADVHSPLYKRPHDQWAYEKLNVNDGLQLWEDKGCPTNKLVVGIPFYGRSFTLSSGNNNYNLGTYINKEAGGGDPAPYTNATGFWAYYEICTEVDTADSKWTKKWDEHGKCPYAYKGT...
3WQW_3_k12
0
-3.8
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7156966
P0C0Y8
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CCCC[C@H](O)[C@H](O)CO
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8C87_3_k12
0
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679
O06644
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5WPS_1_k12
0
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5232593
P54635
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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3Q39_2_k12
0
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s594
P02791
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Fc1cc(-c2cccc3c2NC(C2=CNN(C4CCNCC4)C2)=CN3)cc(F)c1CN1CCOCC1
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3KRR_1_k12
1
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s622
P49916
[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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4D2E_1_k12
2
-5.2
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753
P9WFK7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VTLCSPTEDDWPGMFLLAAASFTDFIGPESATAWRTLVPTDGAVVVRDGSEVVGMALYMDLRLTVPGEVVLPTAGLSFVAVAPTHRRRGLLRAMCAELHRRIADSGYPVAALHASEGGIYGRFGYGPATTLHELTVDRRFARFHADAPGGGLGGSSVRLVRPTEHRGEFEAIYERWRQQVPGGLLRPQVLWDELLAEAKAAPGGDRESFALLHPDGYALYRVDRTDLKLARVSELRAVTADAHCALWRALIGLDSMERISIITHPQDPLPHLLTDTRLARTTWRQDGLWLRIMNVPAALEARGYAHEVGEFSTVLEVSDG...
5TVJ_1_k12
0
-4.3
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s901
P11169
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5SSM_1_k12
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s588
P15090
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7Y0F_2_k12
1
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s59
P22734
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6AW7_1_k12
1
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s197
P0C0H6
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O=C1NCNC2=C1NCN2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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1ZFJ_1_k12
1
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2760997
A4WYU7
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7H2Z_2_k12
0
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702
Q9UGP5
[CH2][Branch1][C][CH3][OH0][H]
CCO
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7M4I_1_k12
0
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174
Q9ZEU2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4S35_1_k12
0
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679
O75469
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6HTY_1_k12
0
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706
P49356
[CH1][=Branch2][Ring1][Ring2][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
CC(C)=CCCC(C)=CCCC(C)=CCO[P@@](=O)(O)OP(=O)(O)O
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1JCQ_3_k12
1
-7.8
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s108
P27907
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=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][Ring1][#C][C@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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5JE4_1_k12
1
-7.7
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s703
P21589
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][NH0][Ring1][P][H][CH1][=CH1][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Ring1][Branch2][Ring1][=C]
NC1=C(Cc2ccccc2)Nc2c(ccc3cc(O)ccc23)N1
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8A9S_1_k12
1
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444205
P70949
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3NWA_2_k12
2
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177
P29473
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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4QUE_3_k12
0
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753
O14757
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1W3I_1_k12
0
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5232593
P9WFX5
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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4OWO_3_k12
0
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753
P49843
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6NWK_5_k12
0
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753
Q9Z148
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3ZJQ_1_k12
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s695
Q9H7Z6
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NCCCNC1=C2C=CC=CC2NC(c2ccccc2O)N1
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4LM5_2_k12
1
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3776
P0DTC1
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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1LHW_2_k12
0
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s892
P0DXF8
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5O67_1_k12
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7TAA_1_k12
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3776
A2QSY5
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
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5J51_2_k12
0
-2.2
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y38_3_k12
0
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753
Q9ZM37
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4QEW_1_k12
0
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447912
B3PDB1
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1PQC_1_k12
1
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