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
753
Q13627
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PTCNTPSNRACWSDGFDINTDYEVSTPDTGVTQSYVFNLTEVDNWMGPDGVVKEKVMLINGNIMGPNIVANWGDTVEVTVINNLVTNGTSIHWHGIHQKDTNLHDGANGVTECPIPPKGGQRTYRWRARQYGTSWYHSHFSAQYGNGVVGTIQINGPASLPYDIDLGVFPITDYYYRAADDLVHFTQNNAPPFSDNVLINGTAVNPNTGEGQYANVTLTPGKRHRLRILNTSTENHFQVSLVNHTMTVIAADMVPVNAMTVDSLFLAVGQRYDVVIDASRAPDNYWFNVTFGGQAACGGSLNPHPAAIFHYAGAPGGLPT...
3DKH_4_k12
0
-3.4
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69254
O31680
[ClH0][CH0][=CH1][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][CH1][=CH1][Ring1][O]
NC(=O)c1cccc(Cl)c1
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GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
7H94_2_k12
0
-4.6
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s23
P42336
[CH0][Branch2][Ring1][C][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][#C][CH1][NH0][Branch1][=Branch1][CH2][CH2][OH0][Ring1][=Branch2][CH1][=CH0][Branch1][S][NH0][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][FH0][FH0][CH2]...
C[C@H](Nc1ccc2c(c1)OCCN1C=C(N3C(=O)OC[C@H]3C(F)F)NC21)C(N)=O
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8TDU_1_k12
1
-9.7
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174
P03366
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
5EXM_1_k12
0
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5232593
Q6P9V9
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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5VWW_2_k12
0
-2.4
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753
Q39VG2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4JIJ_2_k12
0
-3.1
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31275
P37171
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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3ACD_1_k12
0
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129306345
Q9SH66
[NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][C@@H1][C@H1][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][SH0][CH2][C@H1][Ring2][Ring1][Ring2][Ring1][=N]
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(O)N[C@@H]21
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4BBO_2_k12
1
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8117
P19492
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7HKV_2_k12
0
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119732
P0DOX7
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COCCOCCOCCOCCOCCOCCOCCOCCOCCOC
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6NOV_1_k12
2
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176
P00698
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4YEO_2_k12
0
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s15
P56690
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1JZS_1_k12
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s163
P0A2K1
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4TVB_5_k12
1
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64960
P22557
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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8OK4_4_k12
0
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753
Q28811
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5O8D_1_k12
0
-3.7
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753
P13745
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPLGSPVVVRGWLHKQDSSGMRLWKRRWFVLADYCLFYYKDSREEAVLGSIPLPSYVISPVAPEDRISRKYSFKAVHTRTYYFSADTQEDMNAWVRAMNQAAQVL
7KJO_1_k12
0
-3.4
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174
Q9K9B2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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QSEARRRILETAWRLIARRGYHNVRIHDIASELGTSNATIHYHFPSKKDILLEALRRNVKLAFDRQVAELHTIADARERLVRLVELQLPTPGLLRDEWSVWLQVWTESTLNPKIRDLYNDAYDRWYQTIAMTIRTGQKQGVFRDQDADELATRLSALIDGLGIQVLTGKRGCSVDHMRQHLNDFIEHNIVERR
4ICH_1_k12
0
-2.2
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s439
P15121
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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)NCN[C@H]54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
5OU0_1_k12
1
-13
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753
P37201
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEEQGLMQFT...
5SK6_2_k12
0
-3.4
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s645
Q9XBQ3
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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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ADELVFFVNGKKVVEKNADPETTLLAYLRRKLGLRGTKLGCGEGGCGACTVMLSKYDRLQDKIIHFSANACLAPICTLHHVAVTTVEGIGSTKTRLHPVQERIAKSHGSQCGFCTPGIVMSMYTLLRNQPEPTVEEIEDAFQGNLCRCTGYRPILQGFRTFAPSLFNPEEFMPLDPTQEPIFPPELLRLKDVPPKQLRFEGERVTWIQASTLKELLDLKAQHPEAKLVVGNTEIGIEMKFKNQLFPMIICPAWIPELNAVEHGPEGISFGAACALSSVEKTLLEAVAKLPTQKTEVFRGVLEQLRWFAGKQVKSVASLGG...
3UNA_5_k12
2
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753
Q48485
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8HEH_1_k12
0
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CC(=O)O
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4KCS_1_k12
0
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753
Q04957
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4ED7_1_k12
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P29473
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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753
Q9M0B6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6ND7_1_k12
0
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174
P20457
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4CH5_1_k12
0
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s620
Q9Y233
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7A7L_1_k12
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753
P00749
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FUB_2_k12
0
-3.1
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177
P02699
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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6FKC_7_k12
0
-1.9
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64689
P0DTC1
[C@H1][Branch1][Ring1][OH0][H][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][P]
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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3HM8_1_k12
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13148255
Q60972
[CH3][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
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90655273
P00431
[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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5S62_2_k12
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176
P02699
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6JI6_3_k12
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6991979
O25608
[C@@H1][Branch1][Branch1][CH2][CH2][CH2][CH3][Branch1][Ring2][CH2][OH0][H][CH2][CH3]
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6SMT_4_k12
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Q26255
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3M84_3_k12
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448077
Q50LF0
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1VRQ_2_k12
1
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6503
P63018
[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
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5AQG_2_k12
0
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753
P9WGR1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4B5V_1_k12
0
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176
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[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5QP0_3_k12
0
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s771
Q05603
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1L5L_1_k12
1
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679
P53686
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3RXB_2_k12
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8117
P96368
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GHMAEKARDSEDRMRQFITDASHELRTPLTTIRGFAELYRQGAARDVGMLLSRIESEASRMGLLVDDLLLLAKL
5UKV_2_k12
0
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174
P45061
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4ZIY_1_k12
0
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O15382
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4MZ8_7_k12
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90655273
P30379
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OS(O)(O)CCN1CCOCC1
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3D18_3_k12
0
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174
Q16825
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8H8R_4_k12
0
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445257
A7LXT7
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OC[C@H]1OC[C@H](F)[C@@H](O)[C@@H]1O
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6HAA_4_k12
0
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s1095
O34453
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CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)CCC(=O)O
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4BWL_2_k12
2
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s17
P02945
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OCCN1CCN(CCS(O)(O)O)CC1
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7PZ5_3_k12
0
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92209568
O26232
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3LHZ_1_k12
1
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s736
O60885
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Cc1cc(C)cc(OC2NC=CC(C3=C(c4ccc(I)cc4)NCN3[C@H]3CCN(CCN)C3)N2)c1
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7RXS_1_k12
1
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5288834
O88947
[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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2EJ3_1_k12
0
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s648
Q8JUX6
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CCO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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RSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSPEEIIDWVDKSTLRGRGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTFKDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEEAKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRLKPPYPVQKGLWGKPTVVNNVETIANVRFIISMGWEEYRYIGPSDYAGPKLFPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFSSEELDIPMDYSPLGFGGTGT...
9FIF_4_k12
1
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444766
P18031
[NH0][Branch1][C][H][CH2][CH0][=CH0][Branch1][Branch1][CH2][CH2][Ring1][#Branch1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][#C][NH0][Branch1][O][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H][H][SH0][Ring2][Ring1][Ring1]
O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
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SMEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSASPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
7MND_3_k12
1
-7.4
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440641
Q07869
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][Ring2][Ring1][Branch1]
O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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6HVH_2_k12
1
-7.5
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445395
A1WUH0
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2YJ0_1_k12
1
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s158
Q32ZE1
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3N0C_1_k12
1
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444205
P00720
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5FPP_5_k12
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44176350
P27707
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6BYX_4_k12
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445318
195586
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5Y9I_1_k12
0
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64960
Q54873
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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4HQN_2_k12
0
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7364
Q9H930
[CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH1][SH0][Ring1][#Branch1]
O=Cc1cccs1
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7U4L_1_k12
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753
P39839
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8QNC_2_k12
0
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753
O14965
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PKQKAQLDELSMSEKIAILLIQVGEDTTGEILRHLDIDSITEISKQIVQLNGTDKQIGAAVLEEFFAIFQSNQYINTGGLEYARELLTRTLGSEEAKKVMDKLTK
5WUJ_1_k12
0
-3.6
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s94
Q9I4X3
[C@H1][Branch1][#C][CH2][OH0][CH2][CH2][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][Branch1][=C][CH2][OH0][CH2][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][CH2][NH0][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branc...
NC1NC2=C(NCN2C[C@@H](COCCP(=O)(O)O)COCP(=O)(O)O)C(O)N1
PdGaVaVeIdSdDpDpEdPpGaYaDdLpDvLvFdCdIwPdNpHvYcAvEqDwLfEdRhVfFhIfPdHlGvLlIlMlDvRlTlElRvLlAlRvDvVcMcKvEpMaGfGpHfHeIeVeAeLeCeVaLpKdGqGqYvKlFsFsAvDsLsLvDvYsIvKvAvLvNvRvNvSdDpRdSgIhPdMyThVyDwFyIwRyLaKvSpYcIsKdVtIdGdGtDdDdLlSlTvLqTaGqKhNaVyLeIyVeEeDaIeIdDeTqGvKvTvMvQvTvLvLvSvLvVsRvQvYnNhPhKvMhVyKfVyAaSyLaLeVyKeRpTdPpRsShVpGd...
PGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA
5W8V_1_k12
1
-7.3
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17472
Q4WLV6
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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7U0S_2_k12
0
-3.5
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6503
Q8JUX6
[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
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3OHE_1_k12
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5OEX_3_k12
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s91
Q9X6Z2
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3W69_1_k12
1
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311
Q32C32
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4CFP_3_k12
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445887
P0CO22
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1RHY_2_k12
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174
P29474
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ATLYKMSSINADFAFNLYRRFTVETPDKNIFFSPVSISAALVMLSFGACCSTQTEIVETLGFNLTDTPMVEIQHGFQHLICSLNFPKKELELQIGNALFIGKHLKPLAKFLNDVKTLYETEVFSTDFSNISAAKQEINSHVEMQTKGKVVGLIQDLKPNTIMVLVNYIHFKAQWANPFDPSKTEDSSSFLIDKTTTVQVPMMHQMEQYYHLVDMELNCTVLQMDYSKNALALFVLPKEGQMESVEAAMSSKTLKKWNRLLQKGWVDLFVPKFSISATYDLGATLLKMGIQHAYSENADFSGLTEDNGLKLSNAAHKAVLH...
4X30_3_k12
0
-2.3
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s440
P00437
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][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...
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
MdRaEeIeVaHeIeQaAkGdQdCqGsNlQvIlGvAlKlFlWcEvVfIlScDvEvHlGqIaDfPlTqGfSaYrHdGdDdSdDpLqQsLpEpRrIlNrVhYqYwNdEpAdTpGdNrKgYtVaPgRsAyIaLyVeDfLqEdPcGvTsMlDvSvVqRlSvGdPrFnGnQnIrFyRdPpDlNrFhVqFyGhQnShGhAqGaNqNfWqAlKcGcHqYpTnEsGvAvEvLsVlDvSsVnLvDvVsVvRvKvEsSvEvSsCdDpCdLyQqGaFyQeLyTgHaSeLqGqGgGhTnGrSqGnMnGvTlLnLnIlSvKvIcRcEvEvYpPv...
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMMAACDPRHGRYLTVAAIFRGR...
6GWD_1_k12
1
-10.6
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s994
P68400
[NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH0][Branch1][C][BrH0][=CH0][Branch1][C][BrH0][CH0][Branch1][C][BrH0][=CH0][Ring1][S][Ring1][#Branch2]
BrC1=C(Br)C(Br)=C2NNNC2N1
SdGaPwVaPfSdRaAaRpVpYlTgDcVvNvTvHpRdPdRcEvYlWaDvYlEvSpHdVdVdEdWaGdNeQcDvDqYkQdLfVdRaKfLpGaRaGdKdYfSwEtVkFtEwAiIaNrIvTvNvNgEaKiVkViVkKtIfLtKhPdVdKpKvKsKlIvKsRqElIvKsIlLlEvNlLcRaGpGfPqNqIaIwThLfAdDhIwVhKaDyPpVpSpRrTtPtAmLtViFtEhHdVaNdNfTdDqFcKvQpLvYlQlTpLdTfDlYvDlIlRlFlYvMlYlEsIvLlKsAvLlDvYvCcHvSnMvGqIkMaHqRqDaVdKdPsHvNq...
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEH...
7A4C_2_k12
2
-6.1
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31291
P00183
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2GRX_6_k12
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439352
P05413
[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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8BEO_5_k12
0
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444205
P07738
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ICLQKTTSTILKPRLISEGVCITDPLLAVDNGFFAYSHLEKIGSCTRGIAKQRIIGVGEVLDRGDKVPSMFMTNVWTPPNPSTIHHCSSTYHEDFYYTLCAVSHVGDPILNSTSWTESLSLIRLAVRPKSDYNQKYIAITKVERGKYDKVMPYGPSGIKQGDTLYFPAVGFLPRTEFQYNDSNCPIIHCKYSKAENCRLSMGVNSKSHYILRSGLLKYNLSLIILQFIEIADNRLTIGSPSKIYNSLGQPVFYQASYSWDTMIKLGDVDTVDPLRVQWRNNSVISRPGQSQCPRFNVCPEVCWEGTYNDAFLIDRLNWVS...
8JR5_1_k12
0
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s1051
Q5SJS4
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Branch1]
CC1NC=C(COP(=O)(O)O)C(CN)=C1O
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MERPISEAYFQEAKRHIPGGVSSPVRAFKAVGGTPPFLVRGEGAYVWDADGNRYLDYVMSWGPLILGHAHPKVLARVRETLERGLTFGAPSPLEVALAKKVKRAYPFVDLVRFVNSGTEATMSALRLARGYTGRPYIVKFRGNYHGHADGLLVEAGSGALTLGVPSSAGVPEEYAKLTLVLEYNDPEGLREVLKRRGEEIAAIIFEPVVGNAGVLVPTEDFLKALHEAKAYGVLLIADEVMTGFRLAFGGATELLGLKPDLVTLGKILGGGLPAAAYAGRREIMEKVAPLGPVYQAGTLSGNPLAMAAGLATLELLEENP...
2E7U_2_k12
2
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753
Q83JC4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TKPHVNVGTIGHVDHGKTTLTAAITTVLAKTYGGAARAFDQIDNAPEEKARGITINTSHVEYDTPTRHYAHVDCPGHADYVKNMITGAAQMDGAILVVAATDGPMPQTREHILLGRQVGVPYIIVFLNKCDMVDDEELLELVEMEVRELLSQYDFPGDDTPIVRGSALKALEGDAEWEAKILELAGFLDSYIPEPERAIDKPFLLPIEDVFSISGRGTVVTGRVERGIIKVGEEVEIVGIKETQKSTCTGVEMFRKLLDEGRAGENVGVLLRGIKREEIERGQVLAKPGTIKPHTKFESEVYILSKDEGGRHTPFFKGYR...
4P3Y_1_k12
0
-3.2
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9862248
Q9HKS9
[CH0][Branch1][=Branch2][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH0][Branch1][C][CH3][=CH0][Branch2][Ring1][Branch1][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][=CH1][Ring1][O][CH0][Branch1][C][CH3][=CH1][Ring2][Ring1][#Branch2]
Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
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3IMY_1_k12
1
-10.9
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s644
P56817
[CH1][=CH1][CH0][=CH0][Branch1][Branch2][CH0][Branch1][C][FH0][=CH1][Ring1][#Branch1][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][C@@][Ring1][N][Branch2][Ring1][=Branch2][CH0][=CH1][CH1][=CH1][CH0][Branch1][#C][CH0][=CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH2][Ring1][Branch2][=CH1][Ri...
N[C@@H]1N[C@](C2=CCNC(C(F)F)=C2)(c2cccc(C3=CNCNC3)c2)c2cccc(F)c21
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EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGA...
4B05_2_k12
1
-11.1
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s643
Q8N6T7
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O=P(O)(O)OC[C@H]1O[C@@H](N2CNC3=C(NC4CCCC4)NCNC32)[C@H](O)[C@@H]1O
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4KXL_1_k12
1
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442549
Q68T42
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3WZM_1_k12
1
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s686
Q00944
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2JKO_1_k12
1
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s769
P0A9S5
[NH0][Branch2][Ring1][=Branch2][C@H1][SH0][CH0][=CH0][Branch1][Branch1][NH0][Ring1][Branch1][H][CH1][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][N][CH2][C@@][Branch2][Ring2][=Branch2][CH2][C@H1][Branch2][Ring1][S][OH0][CH2][CH0][=CH0][Branch1][=Branch1][C@@H1][CH2][CH2][Ring1][Ring1][OH0]...
O=C(O)c1ccc2c(c1)S[C@H](N1CC[C@]3(C1)C[C@@H](OCC1=C(C4CC4)ONC1c1c(Cl)cccc1Cl)C3)N2
EdLdTdPpDvQlQvTvLqLlHvFlIqMvDvSlYvNvKvQdRdMdPdQpEvIlTlNvKcIlLpKpEdEdFdSdAqEvEvNlFlLvIsLvTlEvMvAvTvNvHvVlQvVsLlVvEsFsTqKvKsLqPdGlFlQvTvLdDdHpEvDvQnIlAlLlLlKlGqSqAvVlElAlMvFlLlRvSvAlEvIvFlNlKdKdLdPpSpGpHsSnDpLsLnElEvRsIvRvNrShGqIqSdDpEvYlInTvPlMsFvSvFlYsKvSlIvGnEvLlKvMdTdQpEsEvYsArLlLvTsAnIlVsIsLlSdPlDpRgQpYpIdKdDdRsEvAs...
ELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFAELLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLEEIWDV
6A5W_1_k12
1
-12.5
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8117
P46881
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
AdDlLlEvDvNlMvDvIlLlNvDvNlLlKvVqVlEqKpTdDpSdAlPvEsLvKlAvAsLlTvKsMnRlAvAsAlLvDvAnQlKpAdTdPdPpKvLcEpDpKpAdPcDpSdPpElMnKvDlFlRnHvGlFsDvIvLlVnGvQlIsDvGvAlLnKvLcAsNvEvGvNnVnKvEvAsKsAvAsAsEvAcLnKvTvTsRvNvTvYsHvKvKsYd
ADLEDNMDILNDNLKVVEKTDSAPELKAALTKMRAAALDAQKATPPKLEDKAPDSPEMKDFRHGFDILVGQIDGALKLANEGNVKEAKAAAEALKTTRNTYHKKY
4ER9_2_k12
0
-2.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
174
P75733
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdTdLpKcDvQvLpIdYdNdLdLdKdEdTdPwQdNqKeIeTeVeVeGdVpGdAlVaGsMlAlClAvIvSlIlLqMvKvDvLrAgDlEeLyAeLyVeDyVpIpEvDvKsLfKvGvEsMqMvDvLvQvHvGcSvLvFvLtRdTnPpKyIgVySyGdKnDqYlNlVsTvAaNqShKqLeVyIeIyTqAdGaAdRdQdQdEvGpEdSdRpLlNnLrVvQqRrNvVlNvIvFlKlFvIpIqPvNsVnVcKvYrShPvNqChKaLyLeIyVeSyNpPvVqDfIlLvTlYlVsAsWcKqInSnGvFdPdKqNlRrVrIwGySlGfCc...
ATLKDQLIYNLLKETPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTL...
7M2N_1_k12
0
-2.3
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174
O66747
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdPdAqAkVfDfWvRvAvRvGvAlVfTdAaVaKaDaQlGaQqCfGlSqClWlAlFvSlAlIqGrNqVqEqCnQlWqFvLvAvGpHdPdLrTaNaLfAdEsQlMqLcVlSaCpDlKvTqDaSpGrCsSvGgGgLhMsNqNsAvFqEvWcIcVvQvEpNvNvGqAfViYfTgEcDvSfYvPpYdAdScGnEvGhIdSrPdPhCdTdTpSdGgHtThVtGdAaTgIfThGhHkVdEwLwPaQlDfEqAvQrIvAqAvWcLcArVpNrGfPkVkAkVwAfVfDqAcSvSvWqMpTpYaTaGeGdVaMdTpSpCaVdSaEdQdLg...
APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLAEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDGAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVG
3IUT_1_k12
0
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174
P0DTD1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8OTR_2_k12
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s98
P11838
[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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2JIS_1_k12
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753
P9WJF1
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5VG7_1_k12
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2JCR_1_k12
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12000813
Q05397
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4X4M_6_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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EMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM
7FQV_2_k12
0
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444205
Q00001
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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QLSGSVGPLTSASTKGATKTCNILSYGAVADNSTDVGPAITSAWAACKSGGLVYIPSGNYALNTWVTLTGGSATAIQLDGIIYRTGTASGNMIAVTDTTDFELFSSTSKGAVQGFGYVYHAEGTYGARILRLTDVTHFSVHDIILVDAPAFHFTMDTCSDGEVYNMAIRGGNEGGLDGIDVWGSNIWVHDVEVTNKDECVTVKSPANNILVESIYCNWSGGCAMGSLGADTDVTDIVYRNVYTWSSNQMYMIKSNGGSGTVSNVLLENFIGHGNAYSLDIDGYWSSMTAVAGDGVQLNNITVKNWKGTEANGATRPPIRV...
1RMG_3_k12
0
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