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
679
Q9SWH5
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
7BS7_1_k12
0
-2.2
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s1010
Q5AME2
[C@@H1][Branch1][C][FH0][NH0][Branch1][Ring1][CH1][=OH0][CH2][C@H1][Branch1][S][NH0][Branch1][C][H][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][Ring2][Ring1][C]
O=CN1C[C@H](NOS(O)(O)O)CC[C@@H]1F
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6ZXI_3_k12
2
-6.2
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6503
Q07422
[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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5JXW_3_k12
0
-2.8
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5232593
C0H3S8
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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6N97_3_k12
0
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s630
P00489
[NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)[C@@H](C)NC=C1COP(=O)(O)O
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QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDT...
1WW2_2_k12
1
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s698
P15090
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Fc1cc2c(cc1Cl)NCN2
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7G1P_1_k12
2
-5.5
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8117
P0AA30
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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NAMILGDSEQKRRKALKKVLDAVEEHGGTTILSTGITGDDARIARAAVAGGARLLEPNHPAVALARGHKGVITMHAAEQVRHEIPLDEMLKVTQGVRNVVGEDIYITVGVPGGFTEILPLELKEEDFFKIAMSGADGVHIHKSTLEDLKDVVKYAHKYGLLVDAYIGHPDDLHTFGISARTPEEVAEAAKEMEKIGVDMIGLMTGAGEIHPVIKERLSALVSSVKVPTLAEGGINDTNYVAFKDTGVNILVIGTSIDNVVSEAATNVVKKFLSLKKGDSEQKRRKALKKVLDAVEEHGGTTILSTGITGDDARIARAAVA...
4ML9_1_k12
0
-2.9
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753
P49843
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GEFPTLISLLEVIEPEVLYSGYDSTLPDTSTRLMSTLNRLGGRQVVSAVKWAKALPGFRNLHLDDQMTLLQYSWMSLMAFSLGWRSYKQSNGNMLCFAPDLVINEERMQLPYMYDQCQQMLKISSEFVRLQVSYDEYLCMKVLLLLSTVPKDGLKSQAVFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEMVGGLLQFCFYTFVNKSLSVEFPEMLAEIISNQLPKFKAGSVKPLLFHQK
6W9M_2_k12
0
-3.7
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447315
P02883
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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ATFEIVNRCSYTVWAAASKGDAALDAGGRQLNSGESWTINVEPGTNGGKIWARTDCYFDDSGSGICKTGDCGGLLRCKRFGRPPTTLAEFSLNQYGKDYIDISNIKGFNVPMDFSPTTRGCRGVRCAADIVGQCPAKLKAPGGGCNDACTVFQTSEYCCTTGKCGPTEYSRFFKRLCPDAFSYVLDKPTTVTCPGSSNYRVTFCPTA
3X3T_1_k12
0
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s171
O58456
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2E7R_1_k12
1
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s171
P74102
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3MG3_2_k12
1
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445395
O14965
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3F03_1_k12
1
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4369116
O34453
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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5G6H_3_k12
2
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64960
P06672
[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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6XQG_1_k12
0
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108220
Q9Y233
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4XP5_4_k12
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753
Q8I566
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7DHW_1_k12
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1567
Q9UR08
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
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3BNX_2_k12
0
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8172
P19549
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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ATGTVSLTDVGLDASYAGQVSIGTPAQDFLVIMDSGSSDLWVAGSTCTENFCKQTYTFDTSTSSSFITSSEAFNITYGSGDADGTLGTDTVSMAGFTVSDQTFGVVTSTSANLISYPLSGLMGLAWKSIASSGATPFWQTLAASGDWDSPEMGVYLKRYRGDNTASQIETDGGQILFGGLNTSLYNGSVNYISIDESEKDYWRIPLEAMVIQGNSVSIASSSGGSNPSCAIDTGTTLIGVPSQTANRIYSQIAGAEALSASSGYEGYYQYPCDTEVTVSLQFGGMSYSISNADMNLGSFTRDTSMCTGAFFAMDMSSRSP...
6R61_3_k12
0
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174
O86034
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMDLTQRLAGKVAVITGGASGIGLATGRRLRAEGATVVVGDIDPTTGKAAADELEGLFVPVDVSEQEAVDNLFDTAASTFGRVDIAFNNAGISPPEDDLIENTDLPAWQRVQDINLKSVYLSCRAALRHMVPAGKGSIINTASFVAVMGSATSQISYTASKGGVLAMSRELGVQYARQGIRVNALCPGPVNTPLLQELFAKDPERAARRLVHIPLGRFAEPEELAAAVAFLASDDASFITGSTFLVDGGISSAYVTPL
4WEC_1_k12
0
-2.7
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679
A2SXS5
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4Y4D_3_k12
0
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s639
Q9UBQ7
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OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2NC(CCc3ccccc3)=CN12
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2CET_1_k12
1
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s299
Q5R7D3
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3LT1_1_k12
1
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7Q9E_3_k12
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444205
Q9Y223
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9ASX_2_k12
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s478
P0ACP9
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5056
Q9Y233
[CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][#C][CH1][=CH1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][=CH1][Ring2][Ring1][Ring2]
Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
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1CGZ_1_k12
1
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8200
P07688
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5MJ3_3_k12
0
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444205
Q9KGN8
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI
3U6T_3_k12
0
-4.5
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444205
P49419
[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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TSFTRNIVGRDGLCVDVRNGYDTDGTPLQLWPCGTQRNQRWTFDSDDTIRSMGKCMTANGLNNGSNIVIFNCSTAAENAIKWEVPIDGSIINPSSGLVMTAPRAASRTILLLEDNIYAASQGWTVTNNVKPIVASIVGYKEMCLQSNGENNGVWMEDCEATSLQQQWALYGDRTIRVNSTRGLCVTTNGYNSKDLIIILKCQGLPSQRWFFNSDGAIVNPKSRLVMDVRASNVSLREIIIFPATGNPNQQWVTQVLP
3CA0_1_k12
0
-4.8
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8141
Q9A9H3
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
IdTvGvRdPlElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAsFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTvIsLvAlLlVnGvAlDsGnIlMlIsGvTlGlLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSpMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5H2L_5_k12
0
-3.2
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s637
128865
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CCCCCCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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GAMKLAELTLESDDFITSDKLFNFCKSTGAKYVKTDFIKFRQYQYIVSNCGWRDDTDVVFLENTPVLVTGHSDYDISEREIDIIRLPNIRAWFCQNRNIPHPKVISFPLGITNKDEPNSEIHRIIGNTDRILEVSKTPKEIKNLVYMNITVKNFPEERQRIVDLYSDKSWVTIGKGEVSEEGHRKFLEDMYAHKFCFAPRGNGIDTHRLWESLYLRTIPIVKKHIAMEQFTDLPILFVNDWENITEEYLNEQYDIIMAKDWNLDKLKIDYWYQKILEYS
8Q8I_2_k12
1
-7.6
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s762
O60885
[NH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH2][SH0][CH1][NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH1][=CH0][Branch1][C][CH3][NH0][Ring1][=Branch2][H][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH0][Branch1][O][CH2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][Ring1][=C]
CC1=CC(C)NC(SCC(=O)Nc2cccc(COc3ccccc3)c2)N1
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GASGSERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS
5YQL_2_k12
1
-11.3
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8076
P12287
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][CH2][CH3]
CCOCCO
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3HN0_2_k12
0
-3.3
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Q8HXN7
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3PWN_1_k12
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2518
A1YFC1
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O=C(O)C=Cc1ccc(O)c(O)c1
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4N0S_3_k12
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s94
Q01781
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5JPI_1_k12
1
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s70
P05164
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2FVL_1_k12
1
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753
P45481
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4CE9_1_k12
0
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5288834
Q9H930
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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4NSD_1_k12
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A0A0S2GKZ1
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7VB8_4_k12
1
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5288834
G3XAP7
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6CY6_1_k12
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753
Q16875
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5KU6_1_k12
0
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177
P0A017
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLA...
5XA8_2_k12
0
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s455
Q568Z6
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c1ccc(OCCSC2Nc3ccccc3N2)cc1
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4HLW_2_k12
2
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753
P0A4T3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6OTO_2_k12
0
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447053
Q11CV9
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4B0P_4_k12
0
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753
P00918
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OCC(O)CO
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7RRE_2_k12
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753
Q03736
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2F60_1_k12
0
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447315
Q9NZJ5
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4X7K_1_k12
0
-3.5
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s740
P07342
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5QJA_2_k12
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4FT6_1_k12
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753
Q9NJP9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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FTMKYVGSIDQGTTSTRFIIFDERQRPVSVHQVPHTQHTPHPGWLEHDPMEIFRSACKCMSVAIAKLRQKDASFRKIEAIGITNQRETTVAWDRVTKEPLCYAPVWNDLRTYDITKKVTAELGGGDSMFASKITGLPVSTYFAAFKMRWMLENVPAVADACRRGTLCFGTIDTWLMYKLSGGKAFVTDVTNASRTFLMDLRTRKWSPELCEKLKIPMETLPEIRSNSELFGYVETDECGVAAALNERTPIMGSIGDQQSALFGNMCFEKGEAKNTYGTGCFLLMNVGEEARFSKHGLLSTVGFQVGRDGPCYYALEGAIA...
3WXL_1_k12
0
-4.4
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753
P04010
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdIeLePaPaIaPaTfPaFaDaRvEqGqRhLgDdElEvAlFlRaEqLlAlQvAvLqElPvLlVaDqGeLyLeVaYqGaSvNlGhEpGlVvHvLdTdPlEvEvRnAlRvGnLlRvAsLyRdPtRpKhPaFyLeVyGeLqMeEdEqTdLpPvQsArEvGsAvLlLvEsAcKvAvAsGvAhMqAaLyLaAyTePfPhRaYdYvHvGvSpLcGpAcGvLrLlRvYnYvEvAvLsAlEvKpMaPaLyFeLyYeHaVdPcQvNpTsKvVdDdLdPdLlEvAnVvEvAvLcAqPvHrPpNrVhLqGaIyKeDhSaSpGpDpLcSvRs...
MILPPIPTPFDREGRLDEEAFRELAQALEPLVDGLLVYGSNGEGVHLTPEERARGLRALRPRKPFLVGLMEETLPQAEGALLEAKAAGAMALLATPPRYYHGSLGAGLLRYYEALAEKMPLFLYHVPQNTKVDLPLEAVEALAPHPNVLGIKDSSGDLSRIAFYQARLQEFRVYTGHAPTFLGALALGAEGGILAAANLAPRAYRALLDHFREGRLAEAQELQKKLFPLGDLLAKGGVPLLKQALRHLGLPAGYPRPPYPAESPLWERFLPVLEGLKEEGWVL
2PCQ_1_k12
0
-2.7
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74061964
Q7KYR7
[CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH0][Branch1][=Branch2][S@][Branch1][C][CH3][=Branch1][C][=OH0][=OH0][=CH1][Ring1][#Branch2][Branch2][Branch1][=C][NH0][Branch2][Ring2][Branch2][CH2][CH0][=CH1][CH1][=CH0][Branch2][Ring1][O][CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][CH1]...
CS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NC3NNNN3)cc2)c2ccc(C3CCCCC3)cc2)c1
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SPEEQLLFLYIIYTVGYALSFSALVIASAILLGFRHLHCTRNYIHLNLFASFILRALCVFFKDAALKWLSYQDSLACRLVFLLAQYCVAANYYWLLVEGVYLYTLLAFSEQWIFRLYVAIGWGVPLLFVVPWGIVKYLYEDEGCWTRNSNMNYWLIIRLPILFACIVNFLIFVRVICIVVSKLKANLMCKTDIAFRLAKSTLTLIPLLCTHEVIFAFVMDRFIKLFTELSFTSFQGLMVAILYCFVNNEVQLEFRKSWERWRLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVI...
5VEX_1_k12
1
-9.2
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753
Q90890
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3MU3_3_k12
0
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s204
O60885
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CN(C)CCN1CCN([C@@H]2NC(NCc3cccc(Cl)c3)=C3C=C(c4ccc(=O)n(C)c4)C=CC3N2)CC1
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6E4A_1_k12
1
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444205
P12758
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1P0Q_1_k12
0
-3.8
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5232593
P00690
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVY...
8QOW_2_k12
0
-3
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s512
Q9UKK9
[NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch1][O][CH0][Branch1][#Branch1][NH0][Branch1][C][H][CH2][CH3][=OH0][=CH1][Ring1][=C]
CCNC(=O)C1=CNNN1
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KQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHAKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCT...
5QJC_2_k12
0
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176
P29473
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1DMI_4_k12
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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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6H7C_1_k12
0
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s174
Q9H9B1
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CCNC1NC2=CC(OC)=C(OC)CC2=C(NC2CCNCC2)N1
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5TTG_3_k12
1
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6503
P43405
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NC(CO)(CO)CO
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2HUM_1_k12
0
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s682
A0A173GP47
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COc1cc(CC2=C(N)NC(N)NC2)cc(OC)c1OC
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4XT7_3_k12
1
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s74
P0DTC1
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6SEM_1_k12
1
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146170593
P51449
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6XAE_1_k12
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5746306
Q02127
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2Y46_2_k12
1
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s719
Q31QJ2
[OH0][Branch2][Ring1][Ring1][CH2][NH0][CH1][Branch1][Branch2][CH2][NH0][Branch1][C][H][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][O][CH2][NH0][CH2][CH1][=CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][O]
NC(=O)C1=CCN(COCN2C=CC=CC2CNO)C=C1
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REDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVL...
6CQU_1_k12
1
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1183
O69762
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][#Branch2][CH1][=OH0]
COc1cc(C=O)ccc1O
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TYEGRWKTVKVEIEDGIAFVILNRPEKRNAMSPTLNREMIDVLETLEQDPAAGVLVLTGAGEAWTAGMDLKEYFREVDAGPEILQEKIRREASQWQWKLLRMYAKPTIAMVNGWCFGGGFSPLVACDLAICADEATFGLSEINWGIPPGNLVSKAMADTVGHRQSLYYIMTGKTFGGQKAAEMGLVNESVPLAQLREVTIELARNLLEKNPVVLRAAKHGFKRCRELTWEQNEDYLYAKLDQSRLLYEGRWKTVKVEIEDGIAFVILNRPEKRNAMSPTLNREMIDVLETLEQDPAAGVLVLTGAGEAWTAGMDLKEYFP...
2VSS_2_k12
2
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445395
P18485
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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
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2FPY_1_k12
1
-12.1
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8172
P06276
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
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6503
P29373
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3HCX_1_k12
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444173
Q2UNX8
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7C3D_2_k12
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166625056
P51570
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COc1ccc(NNc2cc(OC)c(OC)c(OC)c2)cc1O
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7YZ6_1_k12
1
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176
P03300
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4NLX_1_k12
0
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79025
P0C6F2
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5564
P0AEK6
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Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
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1QG6_2_k12
1
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679
Q460N5
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QI6_2_k12
0
-2.1
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174
P10619
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3NFV_1_k12
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6503
Q05098
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NC(CO)(CO)CO
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174
Q06862
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3QXH_1_k12
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130215601
P05024
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5AQI_2_k12
0
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12000813
P03457
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1O
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DKICIGYQSTNSTETVDTLTETNVPVTHAKELLHTSHNGMLCATNLGHPLILDTCTIEGLIYGNPSCDLLLGGREWSYIVERPSAVNGMCYPGNVENLEELRSLFSSASSYQRIQIFPDTIWNVSYSGTSSACSDSFYRSMRWLTQKNNAYPIQDAQYTNNRGKSILFMWGINHPPTDTVQTNLYTRTDTTTSVTTEDINRTFKPVIGPRPLVNGLHGRIDYYWSVLKPGQTLRVRSNGNLIAPWYGHILSGESHGRILKTDLNSGNCVVQCQTERGGLNTTLPFHNVSKYAFGNCPKYVGVKSLKLAVGLRNVPAR
1JSH_3_k12
2
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90655273
P0A988
[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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5S4O_2_k12
0
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753
P00396
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MLKIIDAKVIVTCPGRNFVTLKITTEDGITGVGDATLNGRELSVVSFLQDHMVPSLIGRDAHQIEDIWQFFYRGSYWRGGPVAMTALAAVDMALWDIKGKVAGLPVYQLLGGACRTGVTVYGHANGETIEDTIAEAVKYKAMGYKAIRLQTGVPGLASTYGVSKDKMFYEPADNDLPTENIWSTAKYLNSVPKLFERAREVLGWDVHLLHDVHHRLTPIEAARLGKDLEPYRLFWLEDSVPAENQAGFRLIRQHTTTPLAVGEIFAHVWDAKQLIEEQLIDYLRATVLHAGGITNLKKIAAFADLHHVKTGCHGATDLSP...
3VCN_1_k12
0
-4
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s844
P9WKD3
[C@@H1][SH0][CH2][CH0][Branch2][Ring1][Branch2][CH2][SH0][CH1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][NH0][Ring1][#Branch2][CH3][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Ring2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][C@H1][Ring2][Ring1][#Branch2][NH...
CONC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3NC(=O)C(=O)NN3C)CS[C@@H]12)C1=CSC(N)N1
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DLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLADLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQ...
6B69_1_k12
1
-8.8
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s95
A0A649V088
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][CH2][CH2][NH0][Ring1][=Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][SH0][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
CSC[C@H]1O[C@@H](N2CCC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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ILRPISSVVFVIAMQAEALPLVNKFGLSETTDSPLGKGLPWVLYHGVHKDLRINVVCPGRDAALGIDSVGTVPASLITFASIQALKPDIIINAGTCGGFKVKGANIGDVFLVSDVVFHDRRIPIPMFDLYGVGLRQAFSTPNLLKELNLKIGRLSTGDSLDMSTQDETLIIANDATLKDMEGAAVAYVADLLKIPVVFLKAVTDLVDGDKPTAEEFLQNLTVVTAALEGTATKVINFINGRNLSDLLRPISSVVFVIAMQAEALPLVNKFGLSETTDSPLGKGLPWVLYHGVHKDLRINVVCPGRDAALGIDSVGTVPAS...
2QTG_1_k12
2
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278037
Q5TJG6
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O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)[nH]c(=O)c1ccccc12
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5IG6_2_k12
1
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s628
P54570
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Cc1ccc(S(O)(O)N[C@@H](CO)C(=O)O)cc1
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ALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQIFRVDKNFCLRPMLAPNLANYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLNFCQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVFGDTLDVMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSESYYNGISTNLHH
4CS4_2_k12
2
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176
O95711
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7C6F_1_k12
0
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s643
O43613
[CH2][Branch2][Ring1][Branch1][NH0][CH1][=CH1][CH0][=CH0][Ring1][Branch1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][CH3][CH0][Ring1][Branch2][=OH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH0][Ring1][#Branch1][ClH0]
CN1CNc2c(ccn2CC(=O)NC2=CCNC=C2Cl)C1=O
AdSdPdAvDvSpQdIdQdFdTvRcHvAvSqDvVvLlLlNvLqNvRvLcRlSvRvDvIhLpTfDqVaVwIeVaVaSaRpEdQiFgRtAhHhKlTvVlLlMlAvCaSfGpLvFsYvSvIqFcTvDdQpLvKrRvNnLdSrVyIdNyLdDdPnEpIqNdPvEvGlFvNvIqLvLvDvFcMsYsThSvRdLgNdLdRdEpGvNcIlMvAnVvMlAvTvAcMvYvLrQvMrEvHvVvVvDvTvCsRvKvFvIvKvAvSd
ASPADSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKAS
7LWE_3_k12
2
-6
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444205
Q04771
[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
DdTdIdCdIdGdYfHdAfNdNpSfTcDdTwVaDaTdVpLvEgKgNrVfTtVfTrHdSwVdNfLqLaEdDaSdHfNdGqKaLqCeRaLaKpGnIfAaPeLaQeLqGdKlCaNdIpAqGcWlLqLlGaNlPqEqCtDdPdLdLdPqVkRgSfWgSlYaIyVeEdTaPpNnSnEpNgGhIdClYfPaGdDaFaIpDcYpEvEvLvRqEvQvLcSqSfVfSgSmFkEgRkFdEfIqFaPaKqEvSpSrWdPpNqHwNdTqNqGdVfTdApAsCsSdHdEpGnKdStShFgYgRpNfLwLtWqLtTfEgKdEpGqSaYqPdKkLd...
DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCRLKGIAPLQLGKCNIAGWLLGNPECDPLLPVRSWSYIVETPNSENGICYPGDFIDYEELREQLSSVSSFERFEIFPKESSWPNHNTNGVTAACSHEGKSSFYRNLLWLTEKEGSYPKLKNSYVNKKGKEVLVLWGIHHPPNSKEQQNLYQNENAYVSVVTSNYNRRFTPEIAERPKVRDQAGRMNYYWTLLKPGDTIIFEANGNLIAPMYAFALSRGFGSGIITSNASMHECNTKCQTPLGAINSSLPYQNIHPVTIGECPKYVRSAKLRMVTGLRNI...
8SD2_2_k12
0
-4.6
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1045
Q8IBS5
[CH2][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCN
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SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDFPEQPDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMANPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNQQKIEGFKRLDCQSAMFNDYNFVFTSFAKKAHFFEGTEKLLEVWFSRQQPQGSGDLRTIPRSEWDILLKDVQCSIISVTKTDKQEAYVLSE
3DZ3_2_k12
0
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s964
P00396
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CCCC=CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
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2EIM_4_k12
2
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3776
O14757
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4FTO_1_k12
0
-2.7
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8117
Q11CV9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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