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
284
P9WK11
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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MNPSTTQARVVVDELIRGGVRDVVLCPGSRNAPLAFALQDADRSGRIRLHVRIDERTAGYLAIGLAIGAGAPVCVAMTSGTAVANLGPAVVEANYARVPLIVLSANRPYELLGTGANQTMEQLGYFGTQVRASISLGLAEDAPERTSALNATWRSATCRVLAAATGARTANAGPVHFDIPLREPLVPDPVTPPGRPAGKPWTYTPPVTFDQPLDIDLSVDTVVISGHGAGVHPNLAALPTVAEPTAPRSGDNPLHPLALPLLRPQQVIMLGRPTLHRPVSVLLADAEVPVFALTTGPRWPDVSGNSQATGTRAVTTGAPR...
6O04_3_k12
0
-2.4
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62551
P33981
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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5EHY_2_k12
0
-3.8
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445184
P81156
[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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1GPE_3_k12
0
-3.5
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5UGC_1_k12
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2JJC_2_k12
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753
Q96062
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6NSE_3_k12
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284
P00918
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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1R8S_1_k12
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s665
P21589
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O=C(N[C@H]1CCCC[C@H]1C(=O)O)C1=CNN2C(O)C=C(c3ccccc3)NC12
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6LRC_1_k12
1
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s871
P0A2K1
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CC1NC=C(COP(=O)(O)O)C(CN[C@@H](CO)C(=O)O)=C1O
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7JMQ_5_k12
1
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165627
P49419
[C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
N[C@H](CCCC(=O)O)C(=O)O
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6O4I_1_k12
2
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174
O22476
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6FIF_3_k12
0
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s871
G9BY57
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7SQW_2_k12
0
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753
P29474
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7TSO_1_k12
0
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753
Q8GXU8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4XGS_1_k12
0
-3.5
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s189
P42212
[CH1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH0][=Branch1][#C][=CH0][Branch1][#Branch1][C@@H1][Branch1][C][CH3][OH0][H][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][#Branch2][H]
C[C@@H](O)C(N)=C1NC(Cc2ccc(O)cc2)C(=O)N1CC=O
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4IK1_1_k12
1
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s27
Q9UR08
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3CKE_1_k12
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176
P31224
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2VIW_2_k12
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s192
P06010
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4CAS_3_k12
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439352
P16442
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7NBZ_1_k12
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s676
P0A017
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NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C([C@@H](N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRK
4LAG_2_k12
1
-11.6
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284
Q60737
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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NLHVFTIAELRAVTRDFSMTNFIGEGGFGPVYKGYVHDKTKPGLAAQTVAVRLLDTEVFFLGQLRHPHLVKLIGYCYEDEHRLLVYEFMTRGSLEKHLFKKYAASLPWSTRLKIAIGAAKGLAFLHEAEKPVIYRDFKTSNILLDSDYKAKLSDFGLAGTQGYAAPEYIMTGHLTAKSDVYGYGVVLLELLSGRKAVDKTRPPREQSLVEWARPYLTDARRLDRVMDPSLAGQYSTRAAHKAAAVAHQCVALNPKSRPHMSAVVDALEPLL
8HOA_2_k12
0
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174
P00044
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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176
P42336
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1BE0_1_k12
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439709
P29477
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2HDS_3_k12
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s582
Q99683
[CH0][Branch2][Ring1][Ring2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][H][=CH1][CH0][Branch1][#C][CH1][NH0][Branch1][C][CH3][CH2][NH0][Branch1][C][H][NH0][Ring1][#Branch1][H][=CH1][CH1][=CH1][Ring2][Ring1][=Branch2]
CN1CNNC1c1cccc(NC(=O)C2C=CC=CN2)c1
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6E2M_1_k12
1
-9
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753
Q13451
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8CCE_2_k12
0
-3.8
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84265
P06971
[C@@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O
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TSFTRNIVGRDGLCVDVRNGYDTDGTPLQLWPCGTQRNQRWTFDSDDTIRSMGKCMTANGLNNGSNIVIFNCSTAAENAIKWEVPIDGSIINPSSGLVMTAPRAASRTILLLEDNIYAASQGWTVTNNVKPIVASIVGYKEMCLQSNGENNGVWMEDCEATSLQQQWALYGDRTIRVNSTRGLCVTTNGYNSKDLIIILKCQGLPSQRWFFNSDGAIVNPKSRLVMDVRASNVSLREIIIFPATGNPNQQWVTQVLP
3CA3_1_k12
2
-5.3
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s670
O32462
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CCN1C2=CC=C(Cl)CC2=C(N[C@H]2CCN(C(=O)NC(C)(C)C)C2)Nc2cc(F)ccc21
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SDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIKQMNLQKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRDIKSDNILLGMDGSVKLTDFGFCAQITTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKE
4ZJJ_1_k12
1
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174
P04003
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8TGT_1_k12
0
-2.4
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679
P07711
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7QMC_1_k12
0
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753
P43133
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4MTW_2_k12
0
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444205
Q96662
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4DW7_2_k12
0
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78225628
P42212
[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
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2YJM_1_k12
0
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s156
Q13526
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2XPA_2_k12
2
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445184
Q9I8W9
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5XRF_4_k12
0
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445184
Q29451
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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1O7D_3_k12
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679
Q01469
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7G01_3_k12
0
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7059437
Q9HX08
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O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
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MVVLHSLLGMAVLIAIAVLLSTDRKAINIRTVAGAFLIQVALGALVLYVPQGRDMLGEASKTISNVIAYGNNGVDFLFGGLVSEKMFEVFGGGGFVFALRVLPMIVFFSSLMAVLYYIGVMQLLIKVIGGFLQKMLGTSKAESMSAAANIFVGQTEAPLVVRPYIRRMTESELFAVMSGGLASVAGSVLAGYVQMGVPLPYLIAASFMAAPGGLLFAKLLVPETERTQNDAKPTNVIDAAASGAVTGAQIAIAVGASLLAFVALIAMINGIIGGVGGWFGHGDLTLQAILGWLFSPLAWVIGVPWSEAGIAGSLIGQKVV...
5L26_1_k12
2
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3777159
P0ACA9
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[NH3+]C(CO)(CO)CO
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5QFZ_1_k12
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753
Q9F7P4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6RFA_2_k12
0
-3
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12977
B5BLW5
[PH0][Branch1][Ring2][OH0][CH2][CH3][Branch1][Ring2][OH0][CH2][CH3][OH0][H]
CCOP(O)OCC
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3AIL_1_k12
0
-4.3
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s2
P47811
[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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DAINSIDIDVGGTFTDFVLTLDGERHIAKCPTTPHDLSIGFLNAVEAGGDKVGLSVEELLPRIDIIRYSTTVALNRLLQRQGPRIGLLTTEGHEDAILIGRGAQWTDGQRVAERRNIAVQNKPLPLIERDLILGVRERIDSSGSVVRPLDEEDVRTKLRMLMDRGARAIVVSLLWSFMNPAHEKRVREIIREEYKEYHIGFVPVVMSHSVVSKIGEYERTMTAVLDAYLQRSMQNDIGATWDKLRAKGYHGAFLMIHNSGGSADIFKTPASRTFNGGPVAGLMGSAYFANKLGYKNVVAGDVGGTSFDVALVVESSVRNY...
5L9W_1_k12
2
-6.5
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s400
Q7SIC2
[C@][Branch1][#Branch2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][OH0][Ring1][Branch1][Branch1][#Branch2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][OH0][Ring1][Branch1][Branch1][Branch2][C@H1][Branch1][Ring1][OH0][H][OH0][H][OH0][H]
OC(O)C(O)([C@H]1O[C@@H]1O)[C@H]1O[C@@H]1O
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IVGGTSASAGDFPFIVSISRNGGPWCGGSLLNANTVLTAAHCVSGYAQSGFQIRAGSLSRTSGGITSSLSSVRVHPSYSGNNNDLAILKLSTSIPSGGNIGYARLAASGSDPVAGSSATVAGWGATSEGGSSTPVNLLKVTVPIVSRATCRAQYGTSAITNQMFCAGVSSGGKDSCQGDSGGPIVDSSNTLIGAVSWGNGCARPNYSGVYASVGALRSFIDTYA
1PQ8_2_k12
2
-5.4
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176
Q02127
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1N7V_1_k12
0
-3.1
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753
A7LXU3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIMVPN...
6LBV_1_k12
0
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974
P11797
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
NC(=O)C(=O)O
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7F9T_1_k12
0
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174
Q58175
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MRPSKMFCYQCQETAKNTGCTIIGVCGKKDNVANLQDLLVYTVKGLAVVRENLGYSNDKTDRYIVDALFTTITNVNFDDKDIIEKIKEGLALREEAASKSTCPGCGGDLPDCATWTADSDDEIIKKANSLEVSVLATENEDVRSLRELLTYGVKGIAAYLHHAMVLGYDNKDIHKFIRKALVATTDDSLSADELTALVLECGKYAVDTMALLDKANTETYGHPEITEVDIGVRNNPGILISGHDLKDLEQLLEQTKGTGVDVYTHSEMLPAHYYPAFKKYDHFVGNYGGSWWRQKEEFEAFNGPIVMTTNCLVPPAESYK...
8CNR_3_k12
0
-2.1
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P22906
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3G51_1_k12
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s171
Q9BX68
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6GY1_2_k12
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36688551
P97084
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1LC7_1_k12
2
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174
P13006
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3DT5_1_k12
0
-2.5
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444205
P24021
[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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5FBC_2_k12
0
-4.2
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174
Q9GZQ8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7GAP_1_k12
0
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5288845
P11653
[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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3SK8_1_k12
0
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174
Q23760
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2FMU_1_k12
0
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702
Q9I700
[OH0][Branch1][C][H][CH2][CH3]
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4UHM_3_k12
0
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444205
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753
O15305
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7K8Q_1_k12
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s199
P10482
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6VR3_1_k12
1
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s45
P35520
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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PLWIRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRINKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTIIEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTPTNARFDSPESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDMLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTTYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSAGSTVAVAVKA...
4L3V_1_k12
2
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753
Q9H2K2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4BUS_1_k12
0
-2.7
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174
Q6P9V9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6TOI_3_k12
0
-2.1
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447053
P0DOX5
[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]
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90659000
Q10N21
[OH0][=CH0][C@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][C@][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][=Branch2][OH0][Ring1][S]
O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)O
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MAKSYPTVSAEYSEAVEKARQKLRALIAEKSCAPLMLRLAWHSAGTFDVSSRTGGPFGTMKNPAELAHGANAGLDIAVRLLEPIKEEFPILSYADFYQLAGVVAVEVTGGPQIPFHPGREDKPQPPPEGRLPDATKGSDHLRQVFGKQMGLSDQDIVALSGGHTLGRCHKERSGFEGAWTSNPLVFDNSYFKELLSGDKEGLLQLPSDKALLSDPAFRPLVDKYAADEKAFFEDYKEAHLKLSELGFADA
8DJU_1_k12
2
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7156967
P33517
[C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH3]
CCCC[C@H](O)[C@@H](O)CO
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LEIIGRPQPGGTGFQPSASPVATQIHWLDGFILVIIAAITIFVTLLILYAVWRFHEKRNKVPARFTHNSPLEIAWTIVPIVILVAIGAFSLPVLFNQQEIPEADVTVKVTGYQWYWGYEYPDEEISFESYMIGSPATGGDNRMSPEVEQQLIEAGYSRDEFLLATDTAMVVPVNKTVVVQVTGADVIHSWTVPAFGVKQDAVPGRLAQLWFRAEREGIFFGQCSELCGISHAYMPITVKVVSEEAYAAWLEQHHHH
6PW1_4_k12
0
-3.9
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165430606
P42212
[NH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][C][H][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][NH0][Branch1][C][H][CH2][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
O=C(NC[C@H](O)CNCC1CCCCC1)C(c1ccccc1)c1ccccc1
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7Q1N_5_k12
1
-9.3
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s180
Q9KVL2
[CH1][=CH1][CH0][=CH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH1][Branch1][=C][OH0][CH0][=CH1][CH1][=CH0][Branch1][Ring1][CH1][=OH0][CH1][=CH1][Ring1][Branch2][SH0][Ring2][Ring1][C]
O=Cc1ccc(OC2NC3=C(C=CCN3)S2)cc1
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VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVY...
6END_1_k12
1
-10.1
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s170
P42330
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C[C@@H](NC1=C2C=CC=C(C3=CCNCC3)C2N[C@H](Nc2ccc(F)c(Cl)c2)N1)C1CC1
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6CUR_2_k12
1
-9.6
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s484
Q06486
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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RYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
7P7G_1_k12
2
-6.9
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753
P29274
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W2N_1_k12
0
-3.7
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s182
P9WP55
[CH1][=CH0][Branch1][#Branch2][CH2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][SH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch2][Ring1][O][NH0][CH2][CH2][NH0][Branch1][P][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Branch1][C][CH3][SH0][Ring1][Branch2][CH2][CH2][Ring1][=C][=CH0][Ring2][Ring1][...
CC1NNC(N2CCN(C3=C4C=C(CC(F)(F)F)SC4NCN3)CC2)S1
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GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAW...
5DD9_1_k12
1
-7.9
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s539
P60281
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CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
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NSVPGAPNRVSFAKLREPLEVPGLLDVQTDSFEWLVGSDRWRQAAIDRGEENPVGGLEEVLAELSPIEDFSGSMSLSFSDPRFDEVKASVDECKDKDMTYAAPLFVTAEFINNNTGEIKSQTVFMGDFPMMTEKGTFIINGTERVVVSQLVRSPGVYFDETIDKSTEKTLHSVKVIPGRGAWLEFVRIDRKRRQPVTVLLKALGWTNEQIVERFGFSEIMMGTLEKDTTSGTDEALLDIYRKLRPGEPPTKESAQTLLENLFFKEKRYDLARVGRYKVNKKLTLTEEDVVATIEYLVRLHEGQTSMTVPGGVEVPVEVDD...
6CCV_2_k12
1
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s74
Q53563
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6L2U_1_k12
1
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137088
O75874
[CH1][Branch1][Ring1][OH0][H][=CH1][OH0][H]
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1WRN_1_k12
0
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176
P05164
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1D5L_3_k12
0
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s1091
P29475
[NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][CH1][=CH1][CH0][Branch2][Ring1][#Branch1][CH2][NH0][Branch1][C][H][CH2][CH2][CH2][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][Branch2][=CH1][CH1][Ring2][Ring1][N][Ring2][Ring1][Ring2]
CC1=C(CCCNCC2=CC3NC(N)=CC=C3C=C2)CNC=C1
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5VV0_1_k12
1
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s671
P24941
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch2][Ring1][#Branch1][NH0][CH2][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][ClH0][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][N][Ring1][Branch2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=Branch1][OH0][H]
OC[C@@H]1O[C@@H](N2CNc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
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3MY5_3_k12
1
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6228
Q9H7Z6
[NH0][Branch1][C][CH3][Branch1][C][CH3][CH1][=OH0]
CN(C)C=O
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3EUZ_1_k12
0
-1.8
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117094737
P43235
[NH0][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][CH2][CH2][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Ring1][Branch2][C@H1][Ring1][S][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][N]
CC(C)CN1CCc2cc(O)ccc2[C@H]1c1ccc(CCC(=O)O)cc1
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ALSLTADQMVSALLDAEPPILYSEYDPTRPFSMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMVPSYDLLLEMLD
5FQR_1_k12
1
-10.7
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5414
P35747
[CH2][Branch1][O][CH2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCCCCCCCOCCOCCOCCOCCO
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1PRN_1_k12
0
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176
Q07343
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1XF1_2_k12
0
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174
Q8N1Q1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6V1H_2_k12
0
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445395
P77258
[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
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AEKLFTPLKVGAVTAPNRVFMAPLTRLRSIEPGDIPTPLMGEYYRQRASAGLIISEATQISAQAKGYAGAPGLHSPEQIAAWKKITAGVHAEDGRIAVQLWHTGRISHSSIQPGGQAPVSASALNANTRTSLRDENGNAIRVDTTTPRALELDEIPGIVNDFRQAVANAREAGFDLVELHSAHGYLLHQFLSPSSNQRTDQYGGSVENRARLVLEVVDAVCNEWSADRIGIRVSPIGTFQNVDNGPNEEADALYLIEELAKRGIAYLHMSETDLAGGKPYSEAFRQKVRERFHGVIIGAGAYTAEKAEDLIGKGLIDAVA...
5LGX_1_k12
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444205
Q00668
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7O1R_1_k12
0
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3776
P28720
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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6ETN_1_k12
0
-2.1
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18068
P07550
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KSKKILIVGAGFSGAVIGRQLAEKGHQVHIIDQRDHIGGNSYDARDSETNVMVHVYGPHIFHTDNETVWNYINKHAEMMPYVNRVKATVNGQVFSLPINLHTINQFFSKTCSPDEARALIAEKGDEEQALRFIGKELYEAFFKGYTIKQWGMQPSELPASILKRLPVRFNYDDNYFNHKFQGMPKCGYTQMIKSILNHENIKVDLQREFIVDERTHYDHVFYSGPLDAFYGYQYGRLGYRTLDFKKFIYQGDYQGCAVMNYCSVDVPYTRITEHKYFSPWEQHDGSVCYKEYSRACEENDIPYYPIRQMGEMALLEKYLS...
3INT_2_k12
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12391
P02945
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCC
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