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
64960
Q9ZEU2
[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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1MW1_2_k12
2
-5
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867
P75864
[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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6UQB_2_k12
0
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s653
P0A3G3
[C@@][Branch1][=N][CH2][NH0][CH1][=CH1][NH0][Branch1][Ring1][CH2][CH3][CH2][Ring1][#Branch1][Branch1][Ring1][OH0][H][Branch1][O][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
CCN1C=CN(CC(O)(P(=O)(O)O)P(=O)(O)O)C1
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3WCH_1_k12
2
-5.2
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4369116
P03377
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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5UO8_4_k12
1
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s948
P61072
[CH2][Branch1][S][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH3]
CCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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3ODU_2_k12
2
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s79
P39050
[CH0][Branch2][Ring2][=N][CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][O][OH0][CH2][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring2][Ring1][Ring1][NH0][Ring2][Ring1][#Branch1][H][=CH1][CH0][Branch1][=N][S@@][=Branch1][C][=...
NC1NC(OCC2CCCCC2)=C2NC(c3cccc(S(N)(=O)=O)c3)NC2N1
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4CFX_1_k12
1
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174
P42330
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GYSRAVRCVETGVEYPSLSAAAKAMDLFGPQNIYKAIRLGKLAGGYHWVYVD
8B6E_1_k12
0
-2.8
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62551
139704
[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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EATAGTVTVNAITSDDTIDGIELGQTISISGKAVGGDISVGDVVKMTINNTEYSTTVKAGGIWMIAGVLGSDLAADSEFDVVVTSSDAAGNKVQSIGTSTHSVDLSAEANFSLAEGQQHVLTNLPEGFGFPDGTTEVVTNFGGTITLGDDGEYRYDAPVRDHGDAVSDKDSVTVTLEDGRTFTVNLDIQDSAPVAVDDQDSIVVQHEEFEVSEIAASWVSYTHGESVTTFDGTSDLGGVDNDSAKDQIRWGNPAESKQSGYGFIDNDSNLEGRFDLNQDISVGTFTHYNYPVYSGGAITSAEMSVEFSVLDHLGVSTPVT...
6X5W_1_k12
0
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90655273
Q61090
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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2IUY_1_k12
0
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78225628
P22734
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OS(O)(O)CCNC1CCCCC1
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5PA2_1_k12
0
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867
P9WIL5
[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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5G1W_2_k12
0
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753
P11609
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4BCD_1_k12
0
-3.7
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Q6P9V9
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3BEQ_1_k12
0
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445395
Q9F7P4
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4AWS_1_k12
1
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679
P0C8E4
[OH0][=S@@][Branch1][C][CH3][CH3]
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7NTH_1_k12
0
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5281
P18031
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5WQC_1_k12
0
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s874
P31947
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CC(C)Oc1ccc([C@H](N)O)c2cc(C(N)=[NH2+])sc12
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8BZC_1_k12
0
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s420
P0DTC1
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8QZW_1_k12
1
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82313
P15379
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2JCQ_2_k12
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s299
A2RJT9
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5ZUB_1_k12
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753
P01889
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8BZ7_1_k12
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444205
Q05603
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7W48_2_k12
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5AQC_3_k12
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445395
J9VS02
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1KBJ_1_k12
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6503
P21695
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NC(CO)(CO)CO
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1P2Q_1_k12
0
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6DOE_2_k12
0
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79718
P40337
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OCCOCCOCCOCCOCCOCCOCCO
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3RCL_2_k12
0
-3.3
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s700
P41020
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8R7O_1_k12
2
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176
A4D0H5
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4UST_2_k12
0
-3.1
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753
Q9HKI3
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6RYK_1_k12
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174
Q04771
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6Z36_1_k12
0
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s710
P11838
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7U8D_2_k12
1
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174
G1T469
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TATLTYPFHDWSQELSPRYAQLRASDAPVCPVVSEGTGDPLWLVTRYATAVKLLEDSRFSSEAAQASGAPRQEPVELRAPGTRGDAIAMLREASVLADGLGPRAVRRHQGWINDLAETLMSELASREGTFDLAADFVEPLSSALVSRTLLGELSADERDLLAHCADTGLRFCGVTHEEQVHAFTQMHEFFLEHARRLAGTPGEHLLKLIAEAGPLSDEALAEAGSLLVVAGFPTSSGFLCGALLTLLRHPDAVQELHAHPERVPSAVEELLRYTPLSTGSVKRMATEDLEIDGVRIKAGEVVMVSLEAVNHDPDAFEDPD...
6XAJ_1_k12
0
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446996
P02945
[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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1X0S_3_k12
0
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s648
P42212
[P@][=Branch1][C][=OH0][Branch1][C][OH1][Branch2][Branch1][O][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][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]...
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8CCK_2_k12
1
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s745
P05091
[CH0][Branch1][#C][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][OH0][CH1][Ring1][#Branch1][CH3][=CH1][CH0][Branch1][P][C@@H1][Branch1][Ring1][OH0][H][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring2][Ring1][#Branch2]
CC1=C(c2cc(O)cc([C@@H](O)C3=CNCC=C3)c2)C(C)ON1
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MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNCPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
8CKF_2_k12
1
-8.1
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54294271
Q8N6T7
[CH2][Branch2][Ring1][C][CH2][CH2][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][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
CdQdQpSvPlVlLvAvGlSlAvTvLlVqAvLlGlAvLvAlLvYvVvAlKdPaSpGqYfGaKdHnTnEpAvTqRfLaPdAqRlAvAlWqFlLlQlElLvPlSlFqAvVlPlAvGvIlLlAvRvQdPdLdSdLpFpGdPaPlGlTnVvLlLsGvLvFsCnVvHlYsFvHcRsTrFpVpYlSsLnLlNdRqGgRdPtYgPgApIvLcIsLvRvGsTnAvFnCsTnGsNlGsVcLnQsGnYcYcLsIpYpCpAaEdYdPdDdGpWlYcTvDdIpRlFqSvLvGlVvFvLlFqIvLqGlMsGvIqNlIvHvSqDsYvIqLqRsQv...
CQQSPVLAGSATLVALGALALYVAKPSGYGKHTEATRLPARAAWFLQELPSFAVPAGILARQPLSLFGPPGTVLLGLFCVHYFHRTFVYSLLNRGRPYPAILILRGTAFCTGNGVLQGYYLIYCAEYPDGWYTDIRFSLGVFLFILGMGINIHSDYILRQLRKPGEISYRIPQGGLFTYVSGANFLGEIIEWIGYALATWSLPALAFAFFSLCFLGLRAFHHHRFYLKMFEDYPKSRKALIPFIF
7BW1_1_k12
2
-5.3
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123413886
P03437
[CH0][Branch1][C][BrH0][=CH1][OH0][NH0][Branch1][C][H][CH2][Ring1][#Branch1]
BrC1=CONC1
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GPGFDFAQAIMKKNTVIARTEKGEFTMLGVYDRVAVIPTHASVGEIIYINDVETRVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRCEDDYNDAVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAGQCGGVVTTTGKVIGIHVGGNGAQGFAAMLLHSYFT
7GPV_1_k12
0
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5486800
Q6LYD8
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5ODH_2_k12
2
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11302
Q460N3
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C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
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3DOP_2_k12
1
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s616
Q9PPB4
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][#C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][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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MDWKKIYEDRTCTADEAVKSIKSGDRVLFAHCVAEPPVLVEAMVANAAAYKNVTVSHMVTLGKGEYSKPEYKENFTFEGWFTSPSTRGSIAEGHGQFVPVFFHEVPSLIRKDIFHVDVFMVMVSPPDHNGFCCVGVSSDYTMQAIKSAKIVLAEVNDQVPVVYGDTFVHVSEIDKFVETSHPLPEIGLPKIGEVEAAIGKHCASLIEDGSTLQLGIGAIPDAVLSQLKDKKHLGIHSEMISDGVVDLYEAGVIDCSQKSIDKGKMAITFLMGTKRLYDFAANNPKVELKPVDYINHPSVVAQCSKMVCINACLQVDFMGQ...
3QDQ_1_k12
1
-7.5
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439352
Q99873
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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6NT2_2_k12
0
-2.9
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s138
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][C@@H1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][=Branch1][H]
NC[C@H]1NC(Cc2ccc(O)cc2)C(=O)N1CC=O
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KGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKLICTTGKLPVPWPTLVTTLLQCFARYPDHMKQHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYITANGIKANFKIRHNIEDGGVQLADHYQQNTPIGDGPVLLPDNHYLSYQSALSKDPNEKRDHMVLLEFVTAAGI
3AKO_2_k12
2
-6.9
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1ZZU_5_k12
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3OL3_1_k12
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Q86U86
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6ZNV_3_k12
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P0DOX5
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2PCK_1_k12
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5288834
P00517
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3ZO2_3_k12
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s482
O60218
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4I5X_2_k12
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Q3Z267
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259994
Q9KNX6
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
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GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
2XX9_2_k12
2
-6.7
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s717
P11838
[NH0][Branch1][C][H][CH0][=CH0][Branch1][P][NH0][Branch1][C][H][C@@H1][Ring1][#Branch1][CH2][NH0][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH1][=CH0][Branch2][Ring1][Ring2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][H][CH1][=CH1][Ring2][Ring1][O]
O=C(Nc1ccc2c(c1)N[C@H](CN1CCCCC1)N2)c1ccc(Cl)cc1
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6T1N_2_k12
1
-8.4
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174
Q23760
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6VDV_1_k12
0
-2.2
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174
P19076
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4G50_3_k12
0
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8117
P0A8Y4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8PNO_3_k12
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753
P26276
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7S4G_1_k12
0
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s547
P05164
[C@@H1][Branch2][Ring1][Ring2][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H][NH0...
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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MKELFQKIWQNELQFLNFDAKFQDKSKLDTAECAIILSVNKDNYERYFLLKEFQELCKKIDLRVDIFSMQNAQICILNLFKSGFISKQDLLKALKILEKISKNTEIFDFILQEKVQSIDQKALFQNDFKELNTINLELQKLDENLKSRLQKTLEKFQNLEFNIAITGVMNAGKSSLLNALLKEDFLGVSNIPETANLTVLSYGKSEEAKIYFWDKKEWQNILESSHFNADLKEFIDKLDKSVNIEPLIQNIALCELKNFSSAKNKISALIKKIEIKSHLEFLKNNISIVDTPGLDDVVVQREIVTNEYLRESDFLIHLMN...
5OXF_1_k12
1
-9.1
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4037
P42330
[NH0][Branch1][C][H][Branch1][S][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][CH0][Branch1][C][CH3][=CH0][Ring1][Branch2][ClH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H]
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
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QCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSD
3R6I_2_k12
1
-8.9
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79014
P21589
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH1][=OH0]
O=C[C@H](O)CO
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TIQGSIVAIVTPMLKDGGVDWKSLEKLVEWHIEQGTNSIVAVGTTGEASTLSMEEHTQVIKEIIRVANKRIPIIAGTGANSTREAIELTKAAKDLGADAALLVTPYYNKPTQEGLYQHYKAIAEAVELPLILYNVPGRTGVDLSNDTAVRLAEIPNIVGIKDATGDVPRGKALIDALNGKMAVYSGDDETAWELMLLGADGNISVTANIAPKAMSEVCAVAIAKDEQQAKTLNNKIANLHNILFCESNPIPVKWALHEMGLIDTGIRLPLTPLAEQYREPLRNALKDAGII
3PUL_2_k12
0
-3.2
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444205
P19696
[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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5XL7_1_k12
0
-4
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s666
P00740
[CH0][=Branch1][C][=OH0][Branch2][Ring2][Ring1][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Branch1][CH2][CH2][CH2][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][H][C@@H1][Branch1][C][CH3][OH0][H][CH2][NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][C@@H1][Branch1][=Branch...
C[C@@H](O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@@H](N)CCC(=O)O
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8OL9_1_k12
2
-6.2
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174
P03951
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
5WB6_1_k12
0
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135074
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2VNJ_1_k12
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s876
P00415
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4LM9_1_k12
2
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174
Q9Y5W7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6RXB_2_k12
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446996
P50120
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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3Q38_5_k12
0
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90655273
A0A2U7QU15
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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6JE1_4_k12
0
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753
P30376
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5MEO_2_k12
0
-2.8
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62551
Q63BZ8
[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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8C8U_1_k12
0
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448011
P29894
[CH0][Branch2][Ring1][Branch2][CH2][CH0][=CH0][Branch1][C][CH3][CH1][=CH0][Branch1][=Branch2][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH0][Ring1][=N][CH3][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][Ring2][Ring1][=C]
Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1
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CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP
3NEX_2_k12
2
-5.6
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s2
P29473
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][N][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][Ring2][Ring1][C]
NC1NC=CC(C2=CC=CNC2)N1
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2XDK_1_k12
2
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s485
Q06903
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6AXE_1_k12
1
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s562
P56220
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6OQX_1_k12
1
-9.6
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439352
Q11CV9
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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AEAVQIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTAAAYAHLSAPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKVGKDELFALEQSCAQVVLQAANERNVSTDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASSKNASCYF...
4GP0_2_k12
0
-2.5
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s597
A0A172J1V3
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
MdVeGeLeIeWaAeQeAeTvSqGfVfIqGfRdGpGlDeIgPpWdRdLfPvEvDvQvAvHvFvRcEvIvTaMaGqHeTeIeVeMeGeRvRsTvWlDvShLdPdAvKvVcRqPpLpPpGrRyRaNyVeVyLeSdRcQdAdDcFdMdArSpGsAhEhVyVdGhSdLvEvEvArLpTpSdPpEyTyWyVyIyGdGdGlQvVvYqAvLvAcLvPvYvAdTfRkCyEkVyTkEyVwDhIdGpLdPhRdEdApGpDtArLgAhPdVdLdDdEvTlWkRdGkEdTwGaEdWwRdFaSgRpSsGrLiRiYmRtLiYmSmYiHgRhSd
MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS
1DF7_1_k12
1
-11.3
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[0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,1,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s213
Q8DQH4
[CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][NH0][Branch1][C][H][NH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][CH1][Ring1][P][NH0][Branch2][Ring1][#C][CH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][N][OH0][CH2][CH2][N...
Cc1ccc(N2NC(C(C)(C)C)=CC2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1
EdRdPaTdFwYdRwQdEdLdNpKnTdIiWdEiVdPhEpRqYwQaNdLwSdPcVdGdSpShVwCtAwAtFqDrTnKvTpGrLaRtVkAiVkKdKkLdSdRqPcFlQvSfIlIvHsAlKlRvTlYlRvEvLlRqLvLqKlHfMdKdHaEqNaVaIwGhLfLqDaVkFdTdPpAdRpSdLlEvEpFdNgDiViYmLtVmTtHgLdMfGdAaDwLqNvNvIvVlKcKeLdTdDlDvHlVlQlFvLlIlYlQsIvLlRlGvLlKqYaIcHvSlAqDqIhIaHpRqDqLdKdPrSrNqLwAgVaNhEpDvCrErLiKhIgLhDcFp...
ERPTFYRQELNKTIWEVPERYQNLSPVGSSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLT...
3HV6_2_k12
1
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444205
Q9HTJ1
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1RP1_1_k12
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753
Q6DN04
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3WNS_3_k12
0
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8200
P51562
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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SRLNRESVIDAALELLNETGIDGLTTRKLAQKLGIEQPTLYWHVKNKRALLDALAVEILARHHDYSLPAAGESWQSFLRNAAMSFRRALLRYRDGAKVHLGTRPDEKQYDTVETQLRFMTENGFSLRDGLYAISAVSHFTLGAVLEQQEHTAALTDRPAAPDENLPPLLREALQIMDSDDGEQAFLHGLESLIRGFEVQLTALLQIV
6RGX_1_k12
0
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444205
P0DMV3
[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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FNEPLNIVSHLNDDWFLFGDARSDCTLDWLDLDPKLCNSGRISAKSGNSLFRSFHFIDFYNYSGEGDQVIFYEGVNFSPSHGFKCLAYGDNKRWMGNKARFYARVYEKMAQYRSLSFVNVSYAYGGNAKPTSICKDKTLTLNNPTFISKESNYVDYYYESEANFTLQGCDEFIVPLCVFNGHSKGSSSDPANKYYTDSQSYYNMDTGVLYGFNSTLDVGNTVQNPGLDLTCRYLALTPGNYKAVSLEYLLSLPSKAICLRKPKSFMPVQVVDSRWNSTRQSDNMTAVACQLPYCFFRNTSADYSDFHFRQLLSGLLYNVS...
4C7L_2_k12
0
-4.3
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753
P22734
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5FGB_1_k12
0
-3.1
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92824
P05042
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1FUP_2_k12
0
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679
P0C0Y9
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6T2D_3_k12
0
-1.9
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174
P03367
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3GHA_1_k12
0
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92974145
Q8K3A2
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5WXK_3_k12
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64960
Q9SWH5
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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6HVN_2_k12
0
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64689
P56470
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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6QYO_2_k12
2
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8117
P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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RPKLYVMDNGRMRMDKNWMIAMHNPATIHNPNAQTEFVEFPIYTVLIDHPEGKILFDTSCNPNSMGPQGRWAESTQQMFPWTATEECYLHNRLEQLKVRPEDIRYVVASHLHLNHAGCLEMFTNATIIVHEDEFNGALQCYARNQKEGAYIWADIDAWIKNNLQWRTVKRHEDNILLAEGVKVLNFGSGHAWGMLGLHVELPETGGIILASDAIYTAESYGPPIKPPGIIYDSLGYMNTVERIRRIAQETKSQVWFGHDAEQFKKFRKSTEGYYE
9B2L_2_k12
0
-3.2
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s680
P32357
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][C][ClH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][C@H1][Ring1][N][NH0][CH2][CH2][CH2][CH2][Ring1][Branch1]
NC1=C(Cl)NCN[C@@H]1N1CCCC1
MdNaTwVaPwFeTpSfAaPqIfEwVkTwIkGdIkDaQlYdSiFdNtVdKhEhNrQrPlFaHtGtIeKdDpIdPdIaGdHfVkHiVkIiHwFiQaHgApDvNhSnSpMkRiYkGiYkWiFaDhCvRvMvGaNhFwYyIwQyYaDdPvKvDvGgLgYtKdMiMdEgEdRpDpGpAvKvFsEvNvIvVvHvNvFcKvEvRvQpMrMyVhSyYpPdKdIdDpEvDdDpTlWvYcNlLlTqEvFlVaQdMlDvKvIqRcKvIqVqRpKdDpEvNdQsFmShYmVdDaSqSpMaTeTaVpQvEvNpEvLcSpDdPvAnHrShLgNd...
MNTVPFTSAPIEVTIGIDQYSFNVKENQPFHGIKDIPIGHVHVIHFQHADNSSMRYGYWFDCRMGNFYIQYDPKDGLYKMMEERDGAKFENIVHNFKERQMMVSYPKIDEDDTWYNLTEFVQMDKIRKIVRKDENQFSYVDSSMTTVQENELSDPAHSLNYTVINFKSREAIRPGHEMEDFLDKSYYLNTVMLQGIFKNSSNYFGELQFAFLNAMFFGNYGSSLQWHAMIELICSSATVPKHMLDKLDEILYYQIKTLPEQYSDILLNERVWNICLYSSFQKNSLHNTEKIMENKYPELL
7FKS_1_k12
2
-5.3
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s586
P30822
[NH0][Branch2][Ring1][P][CH2][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH1][=CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=C][Branch2][Ring1][P][CH0][=CH1][CH1][=CH0][Branch2][Ring1][Branch1][OH0][C@H1][CH2][CH2][NH0][Branch1][#Bra...
CC(N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(N)=[NH2+])cc4c3)S(=O)(=O)CC(=O)O)cc2)CC1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSETYNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSASSFIITSNMFCAGYLEGGKDACQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGFYTKLCNYVSWIKQTIASN
3UUZ_1_k12
1
-9.1
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753
Q8NB16
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKA...
7TSN_1_k12
0
-2.3
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