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
447053
Q8FVS7
[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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7VLF_1_k12
0
-3.4
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174
P01920
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5Y9B_2_k12
0
-2.7
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174
O02697
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3ZYW_1_k12
0
-2.3
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78225628
Q65900
[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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887288
Q7N562
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O=C(CCC1CCCCC1)N1CCOCC1
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5SBV_2_k12
2
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753
P00918
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6G3Q_1_k12
0
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s937
P03367
[C@H1][Branch2][Branch1][=C][C@@H1][Branch2][Ring2][P][NH0][Branch2][Ring2][N][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][N][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][S][CH2][CH1][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][CH1][=CH1][Ring1][Branch2][CH1][=CH1][Ring1][#C][C@@][Branch1][C][CH3][Branch1][C][CH3]...
COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(C2C=CC=CN2)cc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](n1ccn(CC2C=CC=C(C)N2)c1=O)C(C)(C)C)C(C)(C)C
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
3GGX_1_k12
1
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8178
P42530
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCO
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GSVSCLANALLNLRSSTDYNADHGVKNSILNFSNSKDASRFDGSESWSSSVLDKNQFIVAGSDSVKHFVAISTQGRGDHDQWVTSYKLRYTLDNVNWVEYNNGEIINANKDRNSIVTINFNPPIKARSIAIHPQTYNNHISLRWELYALPVKSYSNPSVQVGEVSIGDRSLNSGTGSRTIVRHVKFPVEFLSVPIVSIGCKKVDAHTDNGQMRWEGKSENITTKGFDLTFITWGNNAVYDLTFDYVAVEFNN
2VMC_1_k12
0
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444205
P0DTC2
[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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8QRG_2_k12
2
-5
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4MEQ_2_k12
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753
Q8TWG5
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OCC(O)CO
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8RWL_1_k12
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8761
P25655
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6HQ8_2_k12
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90655273
P03369
[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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5L68_1_k12
0
-4.7
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s590
P0DTC1
[CH0][Branch2][Ring2][Branch1][N+1][Branch1][C][H][=CH0][Branch1][#C][CH2][C@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][N][NH0][Branch2][Ring1][#Branch1][CH0][=Bran...
COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)[NH+]=C(C[C@@H]3CCNC3=O)C(=O)COP(=O)(O)O)cc12
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FRKMAFPSGKVESCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
8HVU_1_k12
1
-8.8
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s163
P56216
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C...
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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EFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPGGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSR...
1QLU_2_k12
1
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s93
P9WKD3
[CH2][Branch1][#Branch2][NH0][CH2][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH2][CH1][=OH0]
O=CCNCN1CCCCCC1
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DLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEAPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA
3NC8_1_k12
0
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444205
P0DOX5
[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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5ID0_1_k12
0
-4.4
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444205
Q05098
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2HMG_1_k12
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s57
P93031
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1N7H_2_k12
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444205
P29474
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4CXV_3_k12
0
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753
I6XHI4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MGYPVIVEATRSPIGKRNGWLSGLHATELLGAVQKAVVDKAGIQSGLHAGDVEQVIGGCVTQFGEQSNNISRVAWLTAGLPEHVGATTVDCQCGSGQQANHLIAGLIAAGAIDVGIACGIEAMSRVGLGANAGPDRSWDIDLPNQFEAAERIAKRRGITREDVDVFGLESQRRAQRAWAEGRFDREISPIQAPVLDEQNQPTGERRLVFRDQGLRETTMAGLGELKPVLEGGIHTAGTSSQISDGAAAVLWMDEAVARAHGLTPRARIVAQALVGAEPYYHLDGPVQSTAKVLEKAGMKIGDIDIVEINEAFASVVLSWA...
4UBW_2_k12
0
-3
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8200
O28972
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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TPLSHLRLTARLNTSALDSRRGVVRLHPEVLAALGIREWDAVALTGTRTTAAVAGVAGPGVPAGTALLDDVTLSNAGVRENAAVLVSPVTVYGARSVTVSGSRLATQSISPATLRMALLGKVMTVGDTVSLLPRDSAATSALASSVGITWTSELLTVTAVDPPGTVSVQPNSVVSWGTGTPEDPAPPPTGRHTVSPQRSEQPVSFDDVKVTHPQAVKLDEWLRLSLDEPELLKTLGATPHLGVLVSGPAGVGKATMVRAVCASRRVVELDGPEVGALQVDERLRSVTSAVAAVTESGGVLFIADVDALLPAGNEMRPPEP...
5E7P_4_k12
2
-5
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444205
P01031
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5HCC_4_k12
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90655273
P02766
[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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6D27_4_k12
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5288834
P29368
[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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4WVB_2_k12
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s450
P01857
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6CYV_2_k12
1
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71815954
D2WKD9
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O=C(CCCS)NC1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
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4LUC_1_k12
1
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753
P05543
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2RIV_1_k12
0
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753
P68400
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7FGR_1_k12
0
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s445
Q47200
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O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1OP(=O)(O)O
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4Z33_1_k12
0
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s543
Q5R5H1
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C[C@H]1C[C@H](O)OC1=O
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3WIO_1_k12
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8117
P14779
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4HGH_4_k12
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s800
P23677
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8TVM_1_k12
1
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57220331
Q6DHI5
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O=CC[C@H](NC(=O)OCc1ccccc1)C(=O)O
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DLTAFREHFAKAKHIAIITGAGVSAESGVPTFRGPGGFWRKWQAQDLATPEAFSRDPSLVWEFYHYRREVMRSKMPNPAHLAIAECEARLGQQGRSVVIITQNIDELHHRAGSKHVYEIHGSLFKTRCMSCGEVKANHKSPICPALDGKGAPDPNTKEARIPVELLPRCERKSCNGLLRPHVVWFGETLDSDILTAVERELEKCDLCLVVGTSSIVYPAAMFAPQVASRGVPVAEFNMECTPATQKYHFEGPCGSTLPPALEGVLKEYGV
4UUA_4_k12
2
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709
P00636
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COc1cc(C=CC(=O)O)ccc1O
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6MBY_1_k12
2
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753
B9W4V6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPRHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDSRLACGVIGIAQ
5YTU_1_k12
0
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753
P18946
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3L71_4_k12
0
-3.5
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447053
Q13043
[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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8AI7_4_k12
0
-4.5
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s588
P15207
[CH1][CH0][=Branch1][O][=CH1][CH1][=CH0][Branch1][C][CH3][NH0][Ring1][#Branch1][H][CH1][Branch2][Ring1][N][C@@H1][Branch1][C][CH3][NH0][Branch1][S][CH0][=Branch1][C][=OH0][C@H1][CH2][NH0][Branch1][C][H][CH2][CH2][OH0][Ring1][#Branch1][C@H1][CH2][CH2][Ring1][Ring1][NH0][Branch1][C][H][NH0][Ring2][Ring1][O][CH2][CH2][CH2...
COC(=O)NCCCN1NC([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)C2=CC=C(C)NC21
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7XGP_2_k12
1
-10.6
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8172
Q09472
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6H6M_4_k12
0
-2.7
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s625
P08709
[C@@H1][Branch2][Ring2][Ring2][CH2][C@@H1][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][OH0][C@H1][CH2][OH0][C@@H1][C@H1][Ring1][Branch1][CH2][CH2][OH0][Ring1][Branch1][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch2][Ring2][Branch2][C@@H1][Branch2][Ring1][O][NH0][Branch1][C][H][...
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C1CC1
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6PJI_1_k12
1
-10.1
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8200
Q3YZ56
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6NS0_5_k12
0
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3NK9_1_k12
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s553
Q32E34
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9BKZ_1_k12
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A0A0K2JL91
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444205
P61628
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1D6Q_2_k12
2
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176
P58350
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6F35_1_k12
0
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444205
P15291
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4EE5_3_k12
2
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174
Q7DBA6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6NK0_2_k12
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753
Q5RB23
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8B99_2_k12
0
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s567
P17117
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O=C1NCCN(C2CC2)C=CN(CCO)C2C=CN3NC=C(c4cccc1c4)C3N2
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6Z5E_2_k12
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174
O95696
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8P0O_1_k12
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8172
P49773
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
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8CO7_5_k12
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s377
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2NSD_2_k12
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6422
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5V7Y_2_k12
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4369116
P29473
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8117
P00690
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5FYP_1_k12
0
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s981
P0DTC1
[CH0][Branch1][P][C@@H1][Branch1][C][CH3][NH0][CH2][CH2][C@@H1][Branch1][Ring1][CH1][=OH0][CH2][CH2][Ring1][Branch2][=CH1][CH1][=CH1][CH0][=CH0][Ring1][S][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
C[C@H](c1cccc2ccccc12)N1CCC(C=O)CC1
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8IHO_2_k12
1
-8.1
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s178
P0C6U8
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CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1C=CNC1=O
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HHSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGTILGSTILEDEFTPFDVVRQC
7K0G_2_k12
1
-7.8
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6145
P52333
[CH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=Branch1][C][=OH0][NH0][Branch1][C][H][H]
NC(=O)Nc1ccccc1
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7APG_2_k12
2
-6.6
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s306
Q97W02
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NC1=CCN([C@H]2C[C@H](O)[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)C(=O)N1
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HHMIVLFVDFDYFYAQVEEVLNPSLKGKPVVVCVFSGRFEDSGAVATANYEARKFGVKAGIPIVEAKKILPNAVYLPMRKEVYQQVSSRIMNLLREYSEKIEIASIDEAYLDISDKVRDYREAYNLGLEIKNKILEKEKITVTVGISKNKVFAKIAADMAKPNGIKVIDDEEVKRLIRELDIADVPGIGNITAEKLKKLGINKLVDTLSIEFDKLKGMIGEAKAKYLISLARDEYNEPIRTRVRKSIGRIVTMKRNSRNLEEIKPYLFRAIEESYYKLDKRIPKAIHVVAVTEDLDIVSRGRTFPHGISKETAYSESVKL...
3PW7_1_k12
2
-7
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4IB8_1_k12
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753
O00459
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4MAU_1_k12
0
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867
P11086
[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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NYISTRGAGIGERHTFSDILLGGLAKDGGLYLPSEYPQVSADELARWRTLPYADLAFEILSKFCDDIAAADLRAITRRTYTADVYRHARRGGNAADITPLTTLGTENGAPVSLLELSNGPTLAFKDMAMQLLGNLFEYTLAKHGETLNILGATSGDTGSAAEYAMRGKEGVRVFMLSPHKKMSAFQTAQMYSLQDPNIFNLAVNGVFDDCQDIVKAVSNDHAFKAQQKIGTVNSINWARVVAQVVYYFKGYFAATRSNDERVSFTVPSGNFGNVCAGHIARMMGLPIEKLVVATNENDVLDEFFRTGAYRVASNFERFVF...
3V7N_2_k12
0
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s743
Q9HZK0
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5G3R_2_k12
2
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753
P11309
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdIwFaKdPlEvErLlRlQvAlLcMvPvTlLlEvAlLlYvRpQdDpPpElSlLvPvFaRaQdPwVdDdPcQvLvLvGvInPvDcYlFcDvIfVqKvNdPtMaDgLsSvTvIlKvRvKcLsDvTvGvQvYdQgEdPnWvQvYsVvDvDrVlWvLsMnFlNvNsAqWcLrYpNdRdKcTpSdRsVnYnKvFsCsSvKvLsAvEvVsFsEvQvErIvDpPvVsMvQvSvLvGd
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
6AY5_1_k12
0
-3.2
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753
Q8BJ34
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
LdPaPeIeGaVeFqWeDaIcEvNaClSpVqPpSpGpRfSeAlTlTlVlVvQvRvIvRcEvKvFpFcRvGpHhRdEyAdEaFyIeCyVeCeDaIcSvKpEhNdKvErVnIvQvEsLcNvNvCvQvVhThVyAhHhIdNdAvTvApKpNcAvArDvDvKvLrRlQvSvMlRvRvFvAlNvTpHdTaApPaAhTeVyVeLyVeSeTqDdVlNvFcAlLvEsLlSqDcLcRcHpRvHrGvFyHaIyIeLyVaHyKdNdQpAhSdEpAsLnMvHvHsAhNpQyLyIhRhFsEvEvFrIrSdDd
LPPIGVFWDIENCSVPSGRSATTVVQRIREKFFRGHREAEFICVCDISKENKEVIQELNNCQVTVAHINATAKNAADDKLRQSMRRFANTHTAPATVVLVSTDVNFALELSDLRHRHGFHIILVHKNQASEALMHHANQLIRFEEFISD
5YAA_1_k12
0
-3
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90655273
P25043
[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
TdTkIwVkGkVaKaFaNdNfGaViVkIiAkAaDfTaRfSdTdQdGvPlIdVtApDtKqNgChAdKqLwHaRdIlSdPqKfIkWiCkAgGkAdGwTdAvAvDlTqEvAvVlTsQvLvInGsSvNvIqEvLvHvScLvYvTvSvRfEdPgRdVqVvSsAsLlQvMsLsKlQvHvLlFlKvYvQqGlHpIsGaAiYwLmIwViAwGgVaDgPpTvGgStHaLtFkSiIaHgAnHnGrSdTmDdVgGdYrYmLaSmLdGdSpGlSrLvAqAlMvAvVlLcEvSvHdWdKdQpDhLdThKpEvErAnIvKvLsArSvDvAsInQv...
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD
4Y74_2_k12
0
-4.5
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311
P16094
[C@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
SdEaIdSdRlQvEqFlQvRvRlRlQvAvLlVvEqQpMdQaPaGlSeAkAeLkIdFfAwAdPdEwVaTpRdSdAdDpShEtYdPdYaRdQtNdSlDlFvWcYsFnTfGvFdNgEdPhElAkVmLkVmLwIhKhSnDhDnTpHdNiHfSiVeLmFeNeRaVaRaDdLpTvAcEdIvWpFpGhRdRdLcGhQfDpAcAcPcEvKnLgGvVgDdRgAyLdAyFsSvEcIlNlQvQpLvYlQvLvLqNwGpLgDqVeVyYeHdAaQpGpEpYdApYvAvDvVvIsVvNvSsAsLqEvKcLqRpKvGcSvRvQvNvLtThAgPhAp...
SEISRQEFQRRRQALVEQMQPGSAALIFAAPEVTRSADSEYPYRQNSDFWYFTGFNEPEAVLVLIKSDDTHNHSVLFNRVRDLTAEIWFGRRLGQDAAPEKLGVDRALAFSEINQQLYQLLNGLDVVYHAQGEYAYADVIVNSALEKLRKGSRQNLTAPATMIDWRPVVHEMRLFKSPEEIAVLRRAGEITAMAHTRAMEKCRPGMFEYHLEGEIHHEFNRHGARYPSYNTIVGSGENGCILHYTENECEMRDGDLVLIDAGCEYKGYAGDITRTFPVNGKFTQAQREIYDIVLESLETSLRLYRPGTSILEVTGEVVRI...
2BWW_2_k12
0
-3.8
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6510
B8G5D6
[C@][Branch1][Ring1][CH2][CH3][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
CCC(CO)(CO)CO
GdSpMlSfLqLqFqSpPwYdQdLqGqSpLdStLfArNgRqLeVeIaAdPeMdCwQdYlSaAaVaDqGqIaAdQdDvWvHcLlMvHvLlGlRlLlAlIaSlGqAgGrLaVyIeVyEhAeTeGeVlNdPcEqGqRaIlTePnFsCtLhGyLqYpNdDdErQrElAqArLlGlRvIsVqAvFsAsRvEvFfGgQnAyKaMyAeIyQeLyAtHgAqGaRlKnAhSqTaRdRdPpWvDpPdGdSdPgYqSaPvEvEnGvGgWdQaTgWaAaPcSdAqIdKhFqYgEpEvSyLhTgPhHhPnMdSdIpEvDsLlEvTvVsKlQvDs...
GSMSLLFSPYQLGSLSLANRLVIAPMCQYSAVDGIAQDWHLMHLGRLAISGAGLVIVEATGVNPEGRITPFCLGLYNDEQEAALGRIVAFAREFGQAKMAIQLAHAGRKASTRRPWDPGSPYSPEEGGWQTWAPSAIKFYEESLTPHPMSIEDLETVKQDFVNSAIRAERAGFKAIELHGAHGYLIHQFLSPLSNQRQDQYGGSLENRMRYPLEILSAVKHALSAEMVVGMRISAVDWAPGGLTIEESITFSQECEKRGAGFIHVSTGGLVAHQQIPVGPGYQVEHAQAIKQNVNIPTMAVGLITHSAQAETILKSEQAD...
8PUN_4_k12
0
-4.5
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdRwKdIwIdNqDdPvVlFpGgFtIqNtIaPdKpGdLpLrYvDvIlVlRpHdPlLlLlQvRqLqTqRqIaKfQpVqGvLlSqScVlVpYqPvGlArQrHhTtRvFsQsHlSlLsGqAlFlYsLlMlSvElAlIvTvQlLqTvSvKvGpNdFdIdFdDpSlElAsEvAlVlQsAsAlIsLsLqHqDqIsGlHaGaPhFvSrHvVlLcEcDlTaIlVqQdGpVdShHsEnEnIsSsLlMvLvMlEvRvMvNcKvEvMvNvGnQsLnSvLsAsIsQcIlFcKvDqEnYdPpKlRpFqLsHvQcLcVcSaGfQqLlDhMsDsRv...
ERKIINDPVFGFINIPKGLLYDIVRHPLLQRLTRIKQVGLSSVVYPGAQHTRFQHSLGAFYLMSEAITQLTSKGNFIFDSEAEAVQAAILLHDIGHGPFSHVLEDTIVQGVSHEEISLMLMERMNKEMNGQLSLAIQIFKDEYPKRFLHQLVSGQLDMDRLDYLRRDSFYTGVTEGNIGSARIIKMLDVADDRLVIESKGIYSIENFLTARRLMYWQVYLHKTSVAYERMLISTLLRAKELASQGVELFASPALHFFLYNDINHTEFHNNPDCLENFIQLDDNDIWTALKVWSNHPDKVLSTLSLGMINRNIFKVENSAE...
2Q14_1_k12
0
-3.1
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1567
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
NdVpEcLlFvKvKlFqSvEvKvVqEvEvIqIlEvAlGlRlIvLcHvSvRvGqWfVqPpAqTqSaGkNkIkSkAfKaVsSdEqEfYkIiAkIiTfAaSrGnKdHrKsGnKdLdTdPvEvDrIiLfLiIaDgYlEcGqRaPgVvGvGgGdKdPhSdAlEvTsLnLqHvTsTlVvYcKvLlFdPvElVwNgAmVkViHwTtHhShPpNlAlTqVvIcSlIpVpEvKpKdDqFkVaEkLdEfDdYqEpLlLcKvAlFcPpDpIaHdTdHpEdVrKiIqKmIePgIeFfPeNlEdQpNpIrPvLvLsAsKvEvVvEsNvYdFsKv...
NVELFKKFSEKVEEIIEAGRILHSRGWVPATSGNISAKVSEEYIAITASGKHKGKLTPEDILLIDYEGRPVGGGKPSAETLLHTTVYKLFPEVNAVVHTHSPNATVISIVEKKDFVELEDYELLKAFPDIHTHEVKIKIPIFPNEQNIPLLAKEVENYFKTSEDKYGFLIRGHGLYTWGRSMEEALIHTEALEFIFECELKLLSFH
2IRP_1_k12
0
-2.1
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137322695
P81377
[CH0][Branch1][=N][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][Branch2][=CH1][CH1][=CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][#Branch2][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring2][Ring1][N]
COc1cccc(-c2ccc(Nc3ccc(CN(C)C)cc3)c(OC)c2)c1
FdQpGdMaTaEeYaKeLeVeVeVaGfAaGqGpVlGqKlSvAlLlTvIcQcLvIvQpNvHdFgVdDpEdYrDdPfTdIdEkDdSwYdRwKdQwVdVaIfDpGnEgTiCyLiLyDiIyLiDrThAgGnHdEhEpSdApMvRvDlQvYsMlRcTvGhEqGeFyLeCqVeFgAeIqNqNdTvKvSrFvEvDcIsHvHvYvRvEvQsIsKcRvVsKnDvShElDqVgPqMyVeLyVeGhNeKpCpDvLdPdSnRgTpVhDdTpKvQvAsQvDvLvAcRvSvYsGvIhPyFyIyEyTySyAsKvTvRgQpGcVsDvDvAsFvYsTs...
FQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGHEESAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEDSYRKQVVIDGETCLLDILDTASAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTL...
6GQX_2_k12
1
-8.5
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[0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
446996
P01889
[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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4QY1_3_k12
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8117
A0QW25
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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7Q4F_2_k12
0
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90655273
Q57556
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OS(O)(O)CCN1CCOCC1
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4U45_2_k12
0
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753
P12439
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6N78_1_k12
0
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176
Q9I700
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4H2S_3_k12
0
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753
P31224
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5M6D_2_k12
0
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5245754
Q92974
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7G97_2_k12
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6503
P07570
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2D4N_1_k12
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176
P17721
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3EL9_2_k12
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753
P29473
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdLaLdPpElTqRvNvLvLvDvLvMvDcAvApTpRpGdGdRpPpGlLfDqTqLpPlHdAvVpGsRqKvAvVvDlKvMvSlElDvGlEfAdDpPaPdEdVaApEdVkAdNkGdGwFdAdGaPpApSgEiIkRiFkRiRkYtRqPeLpGpEdAdAaGqLaLfPqTeLeIeYeYeHeGdGdGlFlVrIhGdNaIcEsTsHcDvSsTlCqRhRlLlAcNhKlSlRvCgQmVyIiSyIiDgYfRhLgAfPlEvHqPaFpPpArPrIlDsDrGlIlArAvFqRvHvIcRlDvNvAvEsSvFsGsAhDdAnAlRrLyAeVyGeGyDa...
MLLPETRNLLDLMDAATRGGRPGLDTLPHAVGRKAVDKMSEDGEADPPEVAEVANGGFAGPASEIRFRRYRPLGEAAGLLPTLIYYHGGGFVIGNIETHDSTCRRLANKSRCQVISIDYRLAPEHPFPAPIDDGIAAFRHIRDNAESFGADAARLAVGGDSAGGAMAAVVCQACRDAGETGPAFQMLIYPATDSSRESASRVAFAEGYFLSKAHMDWFWEAYVPEDTDLTDLRLSPLLATDFTGLPPAFVLTAGYDPLRDEGRAYADRLIEAGIKTTYVNYPGTIHGFFSLTRFLSQGLKANDEAAAVMGAHFGT
6I8F_1_k12
0
-3.2
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1943
Q02293
[CH0][Branch1][C][CH3][=Branch2][Ring1][#Branch1][=CH1][CH2][OH0][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH2][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][H][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC(C)=CCCC(C)=CCCC(C)=CCONC(=O)CP(=O)(O)O
FdLdSdLpDpShPpTpYdVdLqYlRvDpRdApEvWnAvDvIwDdPfVaPfQdNcDqGdPdSdPhVdVpQdIdIpYdSdEpKnFqRrDrVlYnDsYvFlRvArVcLvQvRvDvEdRlSdEpRvAnFlKvLsTlRvDsAnIcEvLvNpAvAqNpYvTvVsWlHvFsRnRvVvLnLcRvSvLvQvKnDdLlQvEvEvMlNvYvIlIlAvIvIcElEvQvPvKlNhYdQsVsWlHvHsRnRvVvLsVcEvWvLvKvDdPcSvQcEqLvEvFsIlAvDvIsLcNvQvDpAvKqNrYpHsAsWlQvHsRvQlWvVsIcQvEvFvRv...
FLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHSRESDIP...
1D8D_2_k12
1
-8.8
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6503
P22303
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
GdAdMpAfPaSaYeRaVeKdRaMdDqIlAlKpNdDpEfEqCeVeVeNaAlAaNaPqRqGlLdPcGdDdGdVnCsKvAsVcYcKvKnWqPvEvSfFsKpNpSqAhThPdVqGlTaAwKdTwVrMqCrGpTnYhPiVyIiHyAfVyGqPaNqFcSlNpYdTpEpSvEvGsDlRvEsLlAlAsAsYlRlEnVvAlKvEvVvTvRvLsGvVtNqSaVyAeIyPeLqLhScTqGdVnYsSvGsGpKdDhRcLlTpQsSsLvNvHsLnFcTvArMcDvSpTpDrAhDhVyVyIyYyCdRnDdKpEvWsEnKvKvIsSvEvAvIrQv...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
7H6K_3_k12
0
-2.9
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s179
B2HL06
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284
P06762
[CH1][=Branch1][C][=OH0][OH0][H]
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4G7L_1_k12
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s693
P9WGR1
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3CGD_3_k12
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