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
s134
P55245
[CH0][Branch2][Ring1][Branch1][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N][=CH0][Branch1][C][CH3][CH0][Branch2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][C@H1][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH1][Ring...
COc1cc(C2=C(C)C(c3ccc(C4CCN(C)CC4)cc3)=CNC2)cc(OC)c1OC
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RTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7D_1_k12
2
-6.6
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s132
P22557
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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5QRB_1_k12
1
-8.4
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3893
P02699
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC(=O)O
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8A6E_5_k12
0
-4.9
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s94
A0A452E9Y6
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2YEX_2_k12
1
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s702
Q9S4K6
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4RB4_1_k12
1
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3776
P61589
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4R6O_2_k12
0
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s1118
P29473
[C@@H1][Branch2][Ring2][C][CH2][OH0][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH0][Branch1][Branch2][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][=N+1][Branch1][C][H][H][=CH1][Ring1][P][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][OH0][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch2][Ring1][Ri...
NC[C@@H](COCc1cccc(NC(=[NH2+])c2cccs2)c1)OCc1cccc(NC(=[NH2+])c2cccs2)c1
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4UPQ_3_k12
1
-8.8
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s693
Q60759
[CH1][Branch2][Ring1][Ring1][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][C][CH3][NH0][Ring1][#Branch1][C@@H1][Branch1][C][CH3][CH3][NH0][Branch1][C][H][CH1][Branch2][Ring1][=C][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][S][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][OH0][CH3][CH1][...
COCCNS(=O)(=O)c1ccc(NC2NC=CC(C3=CNC(C)N3C(C)C)N2)cc1
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2W05_1_k12
1
-9.2
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444205
Q9W0Y8
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2J5M_4_k12
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8117
P04058
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5288834
P43379
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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1PEZ_5_k12
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174
Q83A83
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7PR8_1_k12
0
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10313
P00433
[CH0][Branch1][O][CH0][Branch1][#Branch1][NH0][Branch1][C][H][OH0][H][=OH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][N]
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2ATJ_1_k12
2
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5288834
P02945
[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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8SDF_1_k12
0
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90655273
P54635
[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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5PYH_1_k12
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174
Q7N3Q7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7N7A_1_k12
0
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702
P80043
[CH2][Branch1][C][CH3][OH0][H]
CCO
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4ODC_2_k12
0
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8629
P04397
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SKIVLVTGGAGYIGSHTVVELIENGYDCVVADNLSNSTYDSVARLEVLTKHHIPFYEVDLCDRKGLEKVFKEYKIDSVIHFAGLKAVGESTQIPLRYYHNNILGTVVLLELMQQYNVSKFVFSSSATVYGDATRFPNMIPIPEECPLGPTNPYGHTKYAIENILNDLYNSDKKSWKFAILRYFNPIGAHPSGLIGEDPLGIPNNLLPYMAQVAVGRREKLYIFRDGTPIRDYIHVVDLAKGHIAALQYLEAYNENEGLCREWNLGSGKGSTVFEVYHAFCKASGIDLPYVLNLTAKPDRAKRELKWQTELQVEDSCKDLW...
1Z45_2_k12
1
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174
Q6G2A9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7O0E_4_k12
0
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s81
P0A017
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3F0S_2_k12
1
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3776
O59952
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6EUZ_2_k12
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13455857
Q32S26
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C[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
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8TWO_2_k12
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Q7ATH7
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4PQX_2_k12
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s730
O43293
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5WI3_1_k12
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s847
P28720
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CNC1Nc2cc3c(cc2N1)N[C@@H](N)NC3
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6RKT_1_k12
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1110
R9UTQ8
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P29894
[CH1][=Branch1][C][=OH0][OH0][H]
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6WT2_4_k12
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2206556
P9WGY7
[C@H1][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH1][Ring1][#Branch1]
Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
SdNfNdSpVdPfGpAfPdNdRfVaSfFfAfKdLdRfEdPlLdEdVqPdGlLlLlDvVqQlTvDlSqFvEcWlLaIqGvSdPpRvWnRvEvSvAcAvEvRvGpDpVdNdPrVaGgGlLvEqEvVlLqYvElLpSpPwIqEdDdFpSvGnSfMkStLkSgFkSdDdPkRdFwDdDdVwKpAdPdVlDvEvCcKlDvKlDqMaTwYtAfAtPwLiFkViTkAmEkFmIaNgNpNvTvGrEdIiKdSiQdTmVdFtMqGdDtFgPwMdMqTdEpKlGsTwFtIrIhNsGnTfEtRwVaVfVaSwQaLkVfRfSaPfGaVkYfFk...
SNNSVPGAPNRVSFAKLREPLEVPGLLDVQTDSFEWLIGSPRWRESAAERGDVNPVGGLEEVLYELSPIEDFSGSMSLSFSDPRFDDVKAPVDECKDKDMTYAAPLFVTAEFINNNTGEIKSQTVFMGDFPMMTEKGTFIINGTERVVVSQLVRSPGVYFDETIDKSTDKTLHSVKVIPSRGAWLEFDVDKRDTVGVRIDRKRRQPVTVLLKALGWTSEQIVERFGFSEIMRSTLEKDNTVGTDEALLDIYRKLRPGEPPTKESAQTLLENLFFKEKRYDLARVGRYKVNKKLGLHVGEPITSSTLTEEDVVATIEYLVR...
5UHE_1_k12
1
-10.8
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s115
P0C0Y9
[ClH0][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][=CH0][CH1][=CH1][CH1][=CH1][CH1][Ring1][=Branch1][NH0][Ring1][P][H]
ClC1NC(N2CCOCC2)=C2C=CC=CC2N1
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QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATW
5SJ6_1_k12
1
-7.1
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64689
P04905
[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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MKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMEN...
6QXJ_1_k12
2
-6
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13129570
P06276
[OH0][Branch1][=Branch1][CH2][CH2][OH0][CH2][CH3][CH2][CH2][SH0][H]
CCOCCOCCS
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GSEGHRTLASTPALWASIPCPRSELRLDLVLPSGQSFRWREQSPAHWSGVLADQVWTLTQTEEQLHCTVYRSQASRPTPDELEAVRKYFQLDVTLAQLYHHWGSVDSHFQQVAQKFQGVRLLRQDPIECLFSFICSSNNNIARITGMVERLCQAFGPRLIQLDDVTYHGFPSLQALAGPEVEAHLRKLGLGYRARCVSASARAILEEQGGLAWLQQLRESSYEEAHKALCILPGVGTKVADCICLMALDKPQAVPVDVHMWHIAQRDYSWHPTTSQAKGPSPQTNKELGNFFRSLWGPYAGWAQAVLFSADL
6W0R_1_k12
0
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168301722
P29473
[NH0][Branch2][Ring2][C][CH0][=CH1][CH0][=CH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][OH1][=CH1][NH0][Ring1][#Branch2][C@@H1][CH2][CH2][Ring1][Ring1][CH1][=CH0][Ring1][P][FH0][CH2][CH2][NH0][Branch2][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][=Branch1][CH0][Br...
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NAMLYPILTQSRMLIDLSGTWRFKLDDGSGFEKKWYEKTLDDAQLMPVPSSYNDIKESADLRDHYGWVFYQRDLNIPAYLKTQRIVLRFAAVTHSAKVYVNGTLLCEHKGGFLPFETEIPENLIRDENLLTVAVDNRIDHSTLPVGREDESNVLSFFPYTPTKKQNKPNFDFFNYCGITRPVKLYTTPKDAYISDITLTSSLENNTARINYKIDTKGSAHTAIGVYTKQGVCVAQTENTGTEGSLTIENAVLWEPLKPYLYEVKISFGEDRYTLPYGIRSVAVKGNKFLINNKPFYFKGYGKHEDTFPAGRGLNMPMNAK...
8E72_1_k12
1
-9.5
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743
Q8CHT0
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCCC(=O)O
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4LH3_2_k12
2
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s251
P55254
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RNVALITGITGQDGSYLAEFLLEKGYEVHGIVRRSSSFNTGRIEHLYGNMKLHYGDLTDSTCLVKIINEVKPTEIYNLGAQSHVKISFDLAEYTADVDGVGTLRLLDAVKTCGLINSVKFYQASTSELYGKVQEIPQKETTPFYPRSPYGAAKLYAYWIVVNFREAYNLFAVNGILFNHESPRRGANFVTRKISRSVAKIYLGQLECFSLGNLDAKRDWGHAKDYVEAMWLMLQNDEPEDFVIATGEVHSVREFVEKSFLHIGKTIVWEGKNENEVGRCKETGKVHVTVDLKYYRPTEVDFLQGDCTKAKQKLNWKPRVA...
6GPL_3_k12
1
-13.6
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753
Q59560
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4D4T_1_k12
0
-3.7
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444205
P02945
[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
AdEpPdRwLwPkLkMkYkHkLwAkAaVwSdDdLcSpTvGpLdPaSrFiWwAiTwGiWdLtGqAqQfQtYqLwTtYdNgNvLvRpQqEfAiDhPgCdGaApWnInWpEfNdQdVdSvWcYvWrEvKvEvTsTvDvLvKvSvKvEvQvLlFvLvEvAlIqRvTqLcEvNvQvIdNpGdTiFkTmLkQiGkLmLwGtCfEtLaAdPpDvNlSwStLdPiTdAiVwFiAdLmNpGpEdEtFaMwRgFaNdPlRvTvGlNaWmSdGgEdWdPpEsTsDcIsVsGrNvLvWqMvKpQdPpEvAsAsRnKsEvSsEcFvLgLgTpSv...
AEPRLPLMYHLAAVSDLSTGLPSFWATGWLGAQQYLTYNNLRQEADPCGAWIWENQVSWYWEKETTDLKSKEQLFLEAIRTLENQINGTFTLQGLLGCELAPDNSSLPTAVFALNGEEFMRFNPRTGNWSGEWPETDIVGNLWMKQPEAARKESEFLLTSCPERLLGHLERGRQNLEWKEPPSMRLKARPGNSGSSVLTCAAFSFYPPELKFRFLRNGLASGSGNCSTGPNGDGSFHAWSLLEVKRGDEHHYQCQVEHEGLAQPLTVDL
3FRU_2_k12
0
-4
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s76
Q5R5H1
[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][...
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
KdSeTwKaIeLeIeLeGaAaGePlAlGsFvSlAlAvKvAlAlLfGpKlCdDqDtIaTeMyIeNhSlEaKqYdLgPyYfYpRqPvRcLlNlEcIcIlAqKvNvKdSaIrDvDvItLhIpKdKdNpDvWvYcEvKvNrNvIyKhVyIdTySnEwFhAfTqSaIaDdPqNvNqKqLwVtTaLiKpSvGrEdKiIyKhYyEnKfLyIeIyAeShGaSkIdAdNdKdIdKdVfPpHlAaDpEdIeFaSaLdYgSdYnDvDsAsLvKvIqKnDvEqCcKvNvKlGqKaAaFeIeIeGaGqGdIqLvGsIqEsLnAqQvAsInIvDs...
KSTKILILGAGPAGFSAAKAALGKCDDITMINSEKYLPYYRPRLNEIIAKNKSIDDILIKKNDWYEKNNIKVITSEFATSIDPNNKLVTLKSGEKIKYEKLIIASGSIANKIKVPHADEIFSLYSYDDALKIKDECKNKGKAFIIGGGILGIELAQAIIDSGTPASIGIILEYPLERQLDRDGGLFLKDKLDRLGIKIYTNSNFEEMGDLIRSSCVITAVGVKPNLDFIKDTEIASKRGILVNDHMETSIKDIYACGDVAEFYGKNPGLINIANKQGEVAGLNACGEDASYSEIIPSPILKVSGISIISCGDIENNKPSK...
3KLJ_1_k12
1
-12
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s1021
Q9IH62
[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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EGVSNLVGLPNNICLQKTSNQILKPKLISYTLPVVGQSGTCITDPLLAMDEGYFAYSHLERIGSCSRGVSKQRIIGVGEVLDRGDEVPSLFMTNVWTPPNPNTVYHCSAVYNNEFYYVLCAVSTVGDPILNSTYWSGSLMMTRLAVKPKSNGGGYNQHQLALRSIEKGRYDKVMPYGPSGIKQGDTLYFPAVGFLVRTEFKYNDSNCPITKCQYSKPENCRLSMGIRPNSHYILRSGLLKYNLSDGENPKVVFIEISDQRLSIGSPSKIYDSLGQPVFYQASFSWDTMIKFGDVLTVNPLVVNWRNNTVISRPGQSQCPR...
3D12_10_k12
0
-4
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753
P12821
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3L4Q_1_k12
0
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135074
D0VWR1
[C@@H1][Branch1][=Branch2][SH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][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][Ring2][Ring1][#Branch1]
CCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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5B66_7_k12
2
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174
P14489
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3N51_2_k12
0
-2.3
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s512
P03367
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5DI1_1_k12
1
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867
C5D4J5
[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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4PDD_1_k12
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753
Q8DIF8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4I51_1_k12
0
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311
P0DOX5
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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6DWI_1_k12
0
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P0A2F8
[OH0][=S@@][Branch1][C][CH3][CH3]
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5EI6_1_k12
0
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8172
Q2SWM4
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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TTFVALYDYESRTETDLSFKKGDRLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPS
7A3B_2_k12
0
-3.3
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174
P00953
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PLO_1_k12
0
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5288834
Q04789
[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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3WZ4_2_k12
0
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8172
Q53W62
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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VRPEDLGTGLLEALLRGDLAGAEALFRRGLRFWGPEGVLEHLLLPVLREVGEAWHRGEIGVAEEHLASTFLRARLQELLDLAGFPPGPPVLVTTPPGERHEIGAMLAAYHLRRKGVPALYLGPDTPLPDLRALARRLGAGAVVLSAVLSEPLRALPDGALKDLAPRVFLGGQGAGPEEARRLGAEYMEDLKGLAEAL
8C31_3_k12
0
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91757956
P18031
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4TOR_1_k12
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974
P11653
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6UK3_5_k12
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12681891
P07700
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O=C(NCCNC[C@H](O)COc1ccc(O)cc1)N1CCOCC1
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AAKVMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVYLRVYREAKEQIRKIDRASMAMKEHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLLAF
6H7N_2_k12
1
-9.1
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679
P9WJF1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
2OXI_2_k12
0
-2.4
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78057
P15121
[OH0][Branch1][=Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCCOCC
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PKYTKSVLKKGDKTNFPKKGDVVHCWYTGTLQDGTVFDTNIQTSAKKKKNAKPLSFKVGVGKVIRGWDEALLTMSKGEKARLEIEPEWAYGKKGQPDAKIPPNAKLTFEVELVDIDLEHH
5D75_1_k12
0
-3.3
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174
Q5REY6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8S9M_2_k12
0
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s96
Q14145
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1RIW_2_k12
1
-10.1
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62551
Q9H1K1
[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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7RTK_9_k12
0
-3.2
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445395
Q4D3W2
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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
MdCaLqKwLdNaLpLpDnHrViFfArNhPqFeMeNaAdAaGpVaLqCaSaTdEpEvDsLvRvCqMrTlAvSfSpSgGrAeLyVeShKhSaCaTfSqAaPaRdDqGfNdPdEpPpRaYkMdAdFdPdLfGwSiIfNgSrMrGgLrPhNhLhGhFlDvFvYvLlKcYcAlSqDpLnHdDdYpSvKsKhPaLyFeLySeIySaGyLqSeVlEvErNlVlAvMsVlRlRvLcAqPvVsAcQvEvKrGvVhLaLyEeLyNeLqSqChPhNyVpPpGvKdPhQgVrAlYvDpFlEvAsMvRlTvYsLlQvQsVsScLvAsYnGvLa...
MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W7K_1_k12
1
-10.5
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s199
Q9RR28
[C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][O][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][Branch1][CH2]...
NC1=C2NCN([C@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLDKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR
1RA9_1_k12
1
-8.6
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s528
Q9I685
[CH0][Branch2][Ring1][N][CH2][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring1][O][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][#C][OH0][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ri...
COc1ccc(COc2ccc(CC3=CNC(N)NC3N)cc2OC)cc1
GdAvMvDlTlFdVfQdHeIaKeRpHvNqIkVaLfKdRaEfLpGaEaGaAqFqGgKtVkFtLwAiEaCgYdNpLlKsIaLiVkAiVkKdTwLhKfDpAdSdDpNvAvRvKvDvFvHvRvEvAsEsLvLqTsNpLlQdHdEqHaIaVwKdFwYsGgVwCyVvEpGdDgPtLtIiMtViFtEhYdMaKdHaGaDfLpNlKvFvLlRqAcHqGdPpDvAqVqLvMpAdEpGpNdPgPwThErLqTdQqSlQlMlLlHvIqAlQlQsIvAlAvGsMlVvYsLcAvSvQvHqFhVfHdRqDdLdAaTrRnNqCwLtVaGhEpNpLr...
GAMDTFVQHIKRHNIVLKRELGEGAFGKVFLAECYNLKILVAVKTLKDASDNARKDFHREAELLTNLQHEHIVKFYGVCVEGDPLIMVFEYMKHGDLNKFLRAHGPDAVLMAEGNPPTELTQSQMLHIAQQIAAGMVYLASQHFVHRDLATRNCLVGENLLVKIGDFGMSRDVYSTDYYRVGGHTMLPIRWMPPESIMYRKFTTESDVWSLGVVLWEIFTYGKQPWYQLSNNEVIECITQGRVLQRPRTCPQEVYELMLGCWQREPHMRKNIKGIHTLLQNLAKASPVYLDILG
4AT5_1_k12
1
-10.1
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4EAT_1_k12
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s770
C6XZB6
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3E7J_4_k12
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s740
P28720
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CNC1Nc2cc3c(c(CCNCC4CCCCC4)c2N1)NC(N)NC3=O
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5I02_1_k12
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1J9Z_1_k12
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P05450
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6XN6_1_k12
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6503
P0AFL3
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NC(CO)(CO)CO
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SFQTQHDPRTRLGATPLPGGAGTRFRLWTSTARTVAVRVNGTEHVMTSLGGGIYELELPVGPGARYLFVLDGVPTPDPYARFLPDGVHGEAEVVDFGTFDWTDADWHGIKLADCVFYEVHVGTFTPEGTYRAAAEKLPYLKELGVTAIQVMPLAAFDGQRGWGYDGAAFYAPYAPYGRPEDLMALVDAAHRLGLGVFLDVVYNHFGPSGNYLSSYAPSYFTDRFSSAWGMGLDYAEPHMRRYVTGNARMWLRDYHFDGLRLDATPYMTDDSETHILTELAQEIHELGGTHLLLAEDHRNLPDLVTVNHLDGIWTDDFHHE...
2BXZ_1_k12
0
-3.6
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174
Q10712
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3IV0_1_k12
0
-2.8
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679
P09546
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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MPLFDLISPKAFVKLVASEKVHRIVPVDATWYLPSWKLDNKVDFLTKPRIPNSIFFDIDAISDKKSPYPHMFPTKKVFDDAMSNLGVQKDDILVVYDRVGNFSSPRCAWTLGVMGHPKVYLLNNFNQYREFKYPLDSSKVAAFSPYPKSHYESSESFQDKEIVDYEEMFQLVKSGELAKKFNAFDARSLGRFEGTEPEPRSDIPSGHIPGTQPLPYGSLLDPETKTYPEAGEAIHATLEKALKDFHCTLDPSKPTICSCGTGVSGVIIKTALELAGVPNVRLYDGSWTEWVLKSGPEWIAENRD
3UTN_1_k12
0
-2.3
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445184
Q86Y01
[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
DdFfTfPdPwTdVkKdIkLdQkSdSaCaDdGpGvGrHhFdPdPqTkImQkLiLkCiLkVgSpGwYgTaPdGfTdIkQdIkTfWkLdEwDlGnQhVtMdDdVpDvLqSkTdAkSdTkTdQdEdGdErLtAiSmTmQmSmEmLgTmLgSgQpKvHsWlLvSvDfRiTkYmTkCiQwVmTaYgQpGnHrTiFdEiDdSiTdKgKdCdAdDdSqNqPfRpGnVkShAkYdLkSdRwPfSfPlFcDcLlFqIpRvKvSwPtTkImTkCiLkViVwDfLaAaPpSdKdGdTdVkQdLkTdWkSaRkApSvGrKdPdVfNdHdSwTd...
DFTPPTVKILQSSCDGGGHFPPTIQLLCLVSGYTPGTIQITWLEDGQVMDVDLSTASTTQEGELASTQSELTLSQKHWLSDRTYTCQVTYQGHTFEDSTKKCADSNPRGVSAYLSRPSPFDLFIRKSPTITCLVVDLAPSKGTVQLTWSRASGKPVNHSTRKEEKQRNGTLTVTSTLPVGTRDWIEGETYQCRVTHPHLPRALMRSTTKTSGPRAAPEVYAFATPEWPGSRDKRTLACLIQNFMPEDISVQWLHNEVQLPDARHSTTQPRKTKGSGFFVFSRLEVTRAEWEQKDEFICRAVHEAASPSQTVQRAVSVNPC...
2WQR_4_k12
2
-5
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s273
P07550
[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][...
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
SdTaHeFfDaVeIeVeVeGaAlGaSlMqGnMlAlAlGlYlQvLcAlKvQvGvVgKgTyLeLyVeDyAlFaDdPaPpHdTfNlGaSfHqHdGpDfTkRdIwIqRdHqAlYfGlElGaRlElYcVnPvLlAlLvRvSlQvEvLlWqYvEvLlEcKvEvTdHpHqKhIwFwTdKqTlGwVeLkVeFkGePqKpGpEpSdAsFsVqAvEsTsMvEvAsAcKvEvHvSvLaTdVkDdLkLaEfGaDvEvIvNcKvRvWfPvGqIfThVdPhErNrYmNiAiIiFiEhPrNrSiGgVmLtFrSrErNsCvIsRvAsYsRnEvLnAs...
STHFDVIVVGAGSMGMAAGYQLAKQGVKTLLVDAFDPPHTNGSHHGDTRIIRHAYGEGREYVPLALRSQELWYELEKETHHKIFTKTGVLVFGPKGESAFVAETMEAAKEHSLTVDLLEGDEINKRWPGITVPENYNAIFEPNSGVLFSENCIRAYRELAEARGAKVLTHTRVEDFDISPDSVKIETANGSYTADKLIVSMGAWNSKLLSKLNLDIPLQPYRQVVGFFESDESKYSNDIDFPGFMVEVPNGIYYGFPSFGGCGLKLGYHTFGQKIDPDTINREFGVYPEDESNLRAFLEEYMPGANGELKRGAVCMYTKT...
1ELI_2_k12
1
-13.1
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174
Q9ZMY2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
QdKeIeGeIeLeGeAaMdRpElElIcTvPlIlLcEvLvFqGpVfDqFwEdEwIdPdLdGpGnNwVtFwHtKwGdVdYgHpNnKyEiIyIiVyAtYhSqKhIfGfKqVvHsSqTlLvTvTlTvScMcIcLvAvFvGvVgQqKaVyLeFySeGfVaAwGaSfLlVdKpDvLaKdIaNfDaLkLeVkAeTqQkLeVfQaHqDpVaDdLpScAvFvDpHdPqLgGrFdIdPpEpSdAdIgFiIfEgTaSaGpSvLlNvAvLlAlKvKvIvAcNvEvQvHvIgAdLyKhEyGyVyIeAySaGyDpQdFqVaHaSaKpEvRvKsEv...
QKIGILGAMREEITPILELFGVDFEEIPLGGNVFHKGVYHNKEIIVAYSKIGKVHSTLTTTSMILAFGVQKVLFSGVAGSLVKDLKINDLLVATQLVQHDVDLSAFDHPLGFIPESAIFIETSGSLNALAKKIANEQHIALKEGVIASGDQFVHSKERKEFLVSEFKASAVEMEGASVAFVCQKFGVPCCVLRSISDNADEKAGMSFDEFLEKSAHTSAKFLKSMVDEL
3NM6_1_k12
0
-2.8
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753
P32882
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8B7U_2_k12
0
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753
P28720
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4PUJ_1_k12
0
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447053
Q04609
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s266
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311
P0DTC2
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7NX7_2_k12
2
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s191
P0A444
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4ES5_1_k12
1
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8117
P49187
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6EMH_5_k12
0
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439709
P08337
[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][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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7X9O_2_k12
0
-3.2
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8117
P97612
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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WTGRQKARGAATRARQKQRASLETMDKAVQRFRLQNPDLDSEALLTLPLLQLVQKLQSGELSPEAVFFTYLGKAWEVNKGTNCVTSYLTDCETQLSQAPRQGLLYGVPVSLKECFSYKGHDSTLGLSLNEGMPSESDCVVVQVLKLQGAVPFVHTNVPQSMFSYDCSNPLFGQTMNPWKSSKSPGGSSGGEGALIGSGGSPLGLGTDIGGSIRFPSAFCGICGLKPTGNRLSKSGLKGCVYGQTAVQLSLGPMARDVESLALCLKALLCEHLFTLDPTVPPLPFREEVYRSSRPLRVGYYETDNYTMPSPAMRRALIETK...
3PR0_2_k12
0
-3.5
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s590
P25524
[CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][=CH0][Branch2][Ring1][=Branch1][CH2][CH2][CH1][NH0][Branch1][C][H][CH1][=CH1][NH0][Ring1][=Branch1][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][Branch1][C][ClH0][=CH0][Ring2][Ring1][N][OH0][H]
COC(=O)c1c(O)cc(O)c(Cl)c1CCC1NC=CN1Cc1ccccc1
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KSEKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGTSEFQSTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTTVWDWELMN
5WMT_2_k12
1
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130215601
P54687
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1174
P09211
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O=c1cc[nH]c(=O)[nH]1
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PVLSKDVADIESILALNPRTQSHAALHSTLAKKLDKKHWKRNPDKNCFHCEKLENNFDDIKHTTLGERGALREAMRCLKCADAPCQKSCPTHLDIKSFITSISNKNYYGAAKMIFSDNPLGLTCGMVCPTSDLCVGGCNLYATEEGSINIGGLQQFASEVFKAMNIPQIRNPCLPSQEKMPEAYSAKIALLGAGPASISCASFLARLGYSDITIFEKQEYVGGLSTSEIPQFRLPYDVVNFEIELMKDLGVKIICGKSLSENEITLNTLKEEGYKAAFIGIGLPEPKTDDIFQGLTQDQGFYTSKDFLPLVAKSSKAGMC...
7M32_1_k12
2
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176
Q16775
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQFKMPRD
1QH3_1_k12
0
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4369116
P29473
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMD...
1D1W_5_k12
1
-7.5
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s44
P09546
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4N70_1_k12
1
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s66
P00734
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1YW2_1_k12
1
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s56
Q5IS73
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C[C@@H](NC(=O)C(C)(C)OC1C=CC(C(F)(F)F)=CN1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(CN)c1
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5U09_2_k12
1
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s738
P9WIQ1
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4XGK_2_k12
1
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657096
Q99IB8
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CCOCCOCCOCCOCCOCCOCCOCCOCCO
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5TWM_3_k12
0
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440266
A0A452E9Y6
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NC[C@H](O)c1ccc(O)cc1
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4QJQ_3_k12
2
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s795
P33981
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O=C(Nc1cc(C2=CCNC=C2)c[nH]c1=O)c1ccc(N2CCCCC2)cc1
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4CVA_3_k12
1
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32838
Q9SAA9
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=[NH2+]
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6UW2_1_k12
0
-2.8
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s581
P0DTD1
[C@@H1][Branch2][Ring2][C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
VdGfAaCaVlLqCfNgSqQdTwSqLkRfCfGpAlCqIpRvRgPgFdLhCaCfKqClCvYlDvHqVlIvSpTaSvHgKaLwVmLaSgVvNhPtYqVdCaNpAdPdGpCdDdVdTrDrVlTqQqLwYwLdGaGdMpSgYiYhCgKpSvHpKhPdPpIpSiFdPrLqCrAdNpGnQtVgFdGtLpYpKnNpTsCdVdGhSgDdNpVcTvDlFvNnAcIlArTpCdDpWlTqNaAqGvDnYlIvLsAlNaTpCdTdEqRsLsKvLlFvAsAvElTsLlKlAsTsEvElTvFvKqLvSqYaGwIkAwTfVfRaEfVdLdSdDqRf...
VGACVLCNSQTSLRCGACIRRPFLCCKCCYDHVISTSHKLVLSVNPYVCNAPGCDVTDVTQLYLGGMSYYCKSHKPPISFPLCANGQVFGLYKNTCVGSDNVTDFNAIATCDWTNAGDYILANTCTERLKLFAAETLKATEETFKLSYGIATVREVLSDRELHLSWEVGKPRPPLNRNYVFTGYRVTKNSKVQIGEYTFEKGAVVYRGTTTYKLNVGDYFVLTSHTVMPLSAPTLVPQEHYVRITGLYPTLNISDEFSSNVANYQKVGMQKYSTLQGPPGTGKSHFAIGLALYYPSARIVYTACSHAAVDALCEKALKYL...
7NN0_1_k12
1
-8.2
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