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
77793
P0DX54
[CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][=CH1][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][OH0][Ring2][Ring1][Ring1]
COc1ccc(-c2cc(=O)c3ccccc3o2)cc1
GdTkIdLkIaDwLdSdPcDpDdKvEvFvQvSvVvEqEvElMqQlSvTqVdRdEdHdRpDvGrGqHqAqGqGaIdFdNnRgYdNdIdLdKtIdQiKdViCdNdKpKvLqWvEvRvYvTvHvRvRlKvEvVlScEvEvNfHvNnHdAqNvEkRdMwLwFkHaGaSaPcFcVvNvAvIcIsHvKpGnFdDdEqRvHqAwYdIcGpGdMpFvGhAtGdIhYdFtAhEsNrSnSsKvSnNsQsYdVnYcGhIpGsGnGpTqGpCdPpVpHpKsDdRsSrCdYpIpCdHdRtQdLmLdFtCdRiVdTgLqGrKdShFdLdQdFdSd...
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
4L10_1_k12
1
-11.3
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s592
Q4VSI4
[NH0][Branch2][Ring2][Ring1][CH2][C@][Branch1][Ring1][OH0][H][CH2][CH2][NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][CH2][C@@H1][Branch1][C][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][Ring2][Ring1][Ring1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch2][Ring1][#Branch1][NH0][Branch2][Ring...
C[C@H](CC(=O)N1CCC(O)(CN2CNc3cc(NC(=O)CCN4CCN(C)CC4)ccc3C2=O)CC1)c1ccccc1
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KKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHCTNAYMLVYIRESKLSEVLQAVTDHD...
5VS6_2_k12
1
-11.3
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s104
P31447
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][=Branch1]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1OS(O)(O)O
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KPNVLILLFDDMRFDTFSYRNGPVSTPNIDALANEGTRFDQAMTSTGLSSPSRAAMFTGRWGHKTGLDDNVGLYHSRLSELSLSEGSVIKRATSIGYDVSYVGKWHLGAQGPALRGANFMWGHDKDEERNGRPFTPYQTQKNVARMNAGERDKNGEKHDYYKTLPGTYADTVTAKEVNEGKLMLQNAAKSDKPFFGIVSFEQPHPPYRVPEPYASMYDYKDIKLPKNFGIKRKHKPMAQDDIWWPWHDVSHMSETDWRKAHSFYYGAIAMIDHAVGELINTAKEEGLYDDLHIILVGDQGSMLGEHNLYDKGPYAYDELM...
6PT9_1_k12
2
-5.9
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753
Q02127
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6FMD_4_k12
0
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s573
B1LL57
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CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
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2OI6_3_k12
2
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174
P9WNX1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5SD1_3_k12
0
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OCC(O)CO
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4JGR_1_k12
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P0DOX7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DVVMTQSPLSLPVTPGEPASISCRSSRSLLTSKGITSLYWYLQKPGQSPQLLIYRMSNLASGIPDRFSGSGSGTDFTLKISRVEAEDVGVYYCAQFLVYPYTFGPGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE
8T59_1_k12
0
-2.8
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753
Q9L4P2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SDVKAEKIKNLFNEAHTTGVLVIQQGQTQQSYGNDLARASTEYVPASTFDMLNALIGLEHHKATTTEVFKWDGKKRLFPEWEKDMTLGDAMKASAIPVYQDLARRIGLELMSKEVKRVGYGNADIGTQVDNFWVVGPLKITPQQEAQFAYKLANKTLPFSQKVQDEVQSMLFIEEKNGNKIYAKSGWGWDVNPQVGWLTGWVVQPQGNIVAFSLNLEMKKGIPSSVRKEITYKSLEQLGILDVKAEKIKNLFNEAHTTGVLVIQQGQTQQSYGNDLARASTEYVPASTFDMLNALIGLEHHKATTTEVFKWDGKKRLFPE...
8SQ7_3_k12
0
-3.3
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174
A4X3Q0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MQHNLIAFLSDVGSADEAHALCKGVMYGVAPAATIVDITHDVAPFDVREGALFLADVPHSFPAHTVICAYVYPETGTATHTIAVRNEKGQLLVGPNNGLLSFALDASPAVECHEVLSPDVMNQPVTPTWYGKDIVAACAAHLAAGTDLAAVGPRIDPKQIVRLPYASASEVEGGIRGEVVRIDRAFGNVWTNIPTHLIGSMRLEVKIEADTVLELPFCKTFGEVDEGQPLLYLNSRGRLALGLNQSNFIEKWPVVPGDSITVSP
6RYZ_2_k12
0
-2.8
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174
Q8RNT4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6LF7_1_k12
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90655273
P0DOX7
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OS(O)(O)CCN1CCOCC1
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4NVF_1_k12
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s745
P00760
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7T7L_3_k12
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444205
Q8ZNC4
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6XSR_2_k12
0
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7156966
P0C0Y8
[C@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH3]
CCCC[C@H](O)[C@H](O)CO
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1L9B_3_k12
0
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s695
P11309
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][CH0][=Branch2][Ring1][Ring1][=CH0][Ring1][Branch2][CH2][NH0][CH2][CH2][N@+1][Branch1][C][H][Branch1][C][H][CH2][CH2][Ring1][Branch2][OH0][CH0][=Branch2][Ring1][Branch1][=CH1][CH0][=CH0][CH0][=Branch1][Branch2][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][NH0][Branch1][C][H]...
COc1ccc2c(c1CN1CC[NH2+]CC1)OC(=CC1=C3NC=CC=C3NC1)C2=O
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SQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
5VUB_1_k12
1
-10.1
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s148
Q9BPX1
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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)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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GTRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQELPGAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETSAQGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVPYVATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPRATIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGYGCKAPSG
5HS6_2_k12
1
-11.8
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753
Q9KAD7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MNIQILQEQANTLRFLSADMVQKANSGHPGAPLGLADILSVLSYHLKHNPKNPTWLNRDRLVFSGGHASALLYSFLHLSGYDLSLEDLKNFRQLHSKTPGHPEISTLGVEIATGPLGQGVANAVGFAMAAKKAQNLLGSDLIDHKIYCLCGDGDLQEGISYEACSLAGLHKLDNFILIYDSNNISIEGDVGLAFNENVKMRFEAQGFEVLSINGHDYEEINKALEQAKKSTKPCLIIAKTTIAKGAGELEGSHKSHGAPLGEEVIKKAKEQAGFDPNISFHIPQASKIRFESAVELGDLEEAKWKDKLEKSAKKELLERL...
3M6L_1_k12
0
-4.3
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444655
P0AEX9
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NC(=[NH2+])c1ccccc1
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3MI4_1_k12
2
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16122526
A0R033
[S@][=Branch1][C][=OH0][=Branch1][C][=OH0][Branch2][Ring1][Ring2][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][OH0][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][O][NH0][Branch1][C][H][CH2][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
O=P(O)(O)OCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
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6DZO_2_k12
1
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s163
Q6PJP8
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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PPFTVGREDPRYIELSHSDNHRFVVEPEEFFLPATPDDVVASLQKAVTEGRGVACRSGGHCGQDFVGTPRRDLVLDLHNLHAIGPAADGAGVRVGSGATVDQVQKALFRRWNAALPLGACSAVGMGGLVAGGGYGPLSRQLGLVVDHLHAVEVAVVDESRTVRLVTARADDTGDLGELFWAHTGGGGGNFGVVTAYEFRSPEHLATEPVGLPRAAGRLHVQKVVFPWAMIDETSFVTVMRRFFEWHERHSEPGSPESSLFATFFVNHVSSGVLQLMVQQDADVDPEGEILARFVASLTEGTGVVGIPRGGVMSWLTGTRY...
3POP_1_k12
1
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679
P02246
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5SZ2_2_k12
0
-1.8
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5288834
Q50LG9
[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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MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
5RHS_3_k12
0
-3.8
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679
P33558
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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4A06_3_k12
0
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s459
Q8DIQ1
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4TNJ_3_k12
2
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s639
P29474
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6HXL_3_k12
1
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2759814
P14489
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH0][Branch1][N][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][=CH1][CH1][=CH1][Ring1][P]
Cc1ccccc1-c1cccc(C(=O)O)c1
EdWeQdEaNdKlSvWlNqAcHlFqTvEvHvKvSwQdGkVkVkVkLkWaNwEvNvKvQrQyGiFyTmNnNdLvKvRqAqNfQdAkFdLqPcAaSlTvFcKlIlPvNlSqLlIlAcLcDqLvGvVvVaKvDaEqHpQdVkFdKaWaDpGcQdTdRdDpIpAvTlWlNrRgDiHhNgLlIlTvAcMqKvYsSvVnVlPvVvYsQlEvFsAqRvQvIcGdEdAvRnMqSlKvMqLcHvAqFlDvYqGaNpEsDdIqSaGdNdVsDsSaFcWsLaDpGnGdIgRiIhSgAfTvEsQlIqSvFsLqRvKcLlYvHvNvKnLgHpVg...
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
5QA4_1_k12
2
-6.8
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6503
Q8RNT4
[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
TdTdSqNqFwGkIkVfVdEdQqHvLqRcRkIiSwFiFaSgTnDpTpLqEaItLdNaQiIdThLdGpYaDrFwVfDaTkAdIaTaSlDqCrSfNkVmVwViTfShDaFqCqQqTkLiVwQmIwEgTdQpLdEpPhPiKgVtVdAaIiQdEhGdQpShSgMfAfDdVwDdIaTaPlDnDnQqFkAiVwTtVfThGaLpNdHdPdFtNwMiQwSiYaSgFpLvKvNrKgFtIdSeTiIdPgIdPdYpDqAwVfGeIkAdIfSaPnNqGlNqGaLkIiLwIiDdRrSqSqAvNqTwViRfRiFkKgIqDdApDrGrVyLiFgDg...
TTSNFGIVVEQHLRRISFFSTDTLEILNQITLGYDFVDTAITSDCSNVVVTSDFCQTLVQIETQLEPPKVVAIQEGQSSMADVDITPDDQFAVTVTGLNHPFNMQSYSFLKNKFISTIPIPYDAVGIAISPNGNGLILIDRSSANTVRRFKIDADGVLFDTGQEFISGGTRPFNITFTPDGNFAFVANLIGNSIGILETQNPENITLLNAVGTNNLPGTIVVSRDGSTVYVLTESTVDVFNFNQLSGTLSFVKSFGHGLLIDPRPLFGANQMALNKTETKLFISANISRELKVFTISGKVVGYVAGIEANGGIAICHPD
3U4Y_1_k12
0
-3.2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
439276
557937
[CH2][Branch1][O][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
O=P(O)(O)OC[C@@H](O)CO
MdEqRlYlEvNvLlFlAvQvLcNvDvRvRlEfGfAaFeVePeFeVeTeLaGqDfPqGhInEvQlSsLlKvIlIvDvTlLlIvDvAlGpAhDqAaLyEeLyGeVyPqFdSdDpPpLvAqDaGdPpTlIrQvNvAsNsLvRnAsFvAvAnGvVgTdPvAvQvCvFlEvMsLlAlIvIvRcEvKvHpPvTrIrPaIaGeLyLeMyYaAvNvLvVcFpNvNvGhIvDlAvFsYlAqRsCcElQvVsGpVhDaSeVyLeVhApDpVdPaVlEvErScAvPvFnRlQvAsAnLvRvHsNnIhAwPyIeFhIeCdPaPpNpAdDdDl...
MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLAIIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGALPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASR
2CLK_1_k12
2
-6.1
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753
Q22000
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TAITKVEREAVLVCELPSFDVTDVEFDLFRARESTDKPLDVAAAIAYRLLLGSGLPQKFGCSDEVLLNFILQCRKKYRNVPYHNFYHVVDVCQTIHTFLYRGNVYEKLTELECFVLLITALVHDLDHMGLNNSFYLKTESPLGILSSASGNTSVLEVHHCNLAVEILSDPESDVFGGLEGAERTLAFRSMIDCVLATDMAKHGSALEAFLASAADQSSDEAAFHRMTMEIILKAGDISNVTKPFDISRQWAMAVTEEFYRQGDMEKERGVEVLPMFDRSKNMELAKGQIGFIDFVAAPFFQKIVDACLQGMQWTVDRIKS...
4PHL_4_k12
0
-3.7
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s127
Q1PDC7
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COC[C@H]1CN([C@@H](C)C2C=CC=CN2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1ccc2c(c1)SCN2
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7APW_1_k12
1
-9
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s191
P40422
[CH1][Branch1][N][NH0][C@H1][Branch1][C][CH3][CH2][OH0][CH2][CH2][Ring1][#Branch1][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Ring2][CH0][=CH0][CH1][=CH1][NH0][Branch1][C][H][CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][=CH1][Ring1][O][NH0][Branch1][C][H][CH0][Branch2][Ring1][Branch1][C@@][Branch1][=C][S@][Branch1][C...
C[C@@H]1COCCN1C1C=C(C2([S@](C)(N)O)CC2)N[C@H](C2=C3C=CNC3NC=C2)N1
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7JSP_1_k12
1
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753
P42212
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OCC(O)CO
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6J1C_1_k12
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753
Q89Y81
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8FMH_1_k12
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s192
Q2UMX6
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445395
O52792
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6A0Y_1_k12
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284
P02945
[CH1][=Branch1][C][=OH0][OH0][H]
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7G0T_3_k12
0
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3080614
P38998
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O=C(O)CNC(=O)C(=O)O
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2QRL_1_k12
0
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s685
P0DTC1
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NC1C=CN([C@H]2CC[C@H](COP(O)O)O2)C(=O)N1
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4DSE_2_k12
2
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743462
P00918
[NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][CH2][CH2][NH0][Branch1][N][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][SH0][Ring1][=Branch1][CH2][CH2][Ring1][S]
CC(=O)N1CCN(Cc2ccc(Br)s2)CC1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RFR_2_k12
2
-5.8
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753
P29373
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6MQY_1_k12
0
-2.8
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s431
Q68T42
[C@@H1][Branch2][Ring2][#C][NH0][Branch2][Ring2][#Branch2][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][Ring1][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][H][Branch1][#Branch2...
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
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GPGFDFAQAIMKKNTVVARTEKGEFTMLGVHDRVAVIPTHASVGETIYINDVETKVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRYEDDYNDAVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAGQCGGVVTTTGKVIGIHVGGNGAQGFAAMLLHSYFTDTQKHHHHH
3ZVC_1_k12
2
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90655273
Q7Z5Q5
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OS(O)(O)CCN1CCOCC1
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4XVL_1_k12
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753
P30838
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3EHC_1_k12
0
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444205
P10533
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5K6K_2_k12
0
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753
P0DOX5
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OCC(O)CO
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5W0D_4_k12
0
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92210044
P00669
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O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)c(=O)[nH]1
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3DJP_1_k12
2
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54294271
P35963
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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MNIFRLTGDLSHLAAIIILLLKIWKSRSCAGISGKSQLLFALVFTTRYLDLFTSFISLYNTSMKLIYIACSYATVYLIYMKFKATYDGNHDTFRVEFLIVPVGGLSFLVNHDFSPLEILWTFSIYLESVAILPQLFMISKTGEAETITTHYLFFLGLYRALYLVNWIWRYYFEGFFDLIAVVAGVVQTVLYCDFFYLYVTKVLKGKKLS
7OYE_1_k12
0
-4.3
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81293
P00760
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][Ring1][O]
N[C@H]1CC[C@@H](O)CC1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3RXG_3_k12
0
-4.9
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s896
P00327
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH1][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][CH...
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)CCC1
SdTcAaGqKhVkIdKwCfKwAfAfVkLdWaEaEaKpKdPgFtSdItEdEiVkEiVfAgPhPeKaAaHqEkVwRkIwKqMfVfAkTfGkIdCdRvSvDqDvHcVpVnShGqTqLaVdTaPdLdPrVeIqAdGtHfEqAtAkGtIfVtEcSqIhGhEpGpVdTdTqVdRhPgGgDfKiVkIhPfLaFlTqPfQqCpGcKpCdRpVqCnKpHdPpEqGhNaFrCdLpKlNwDcLrSpMpPhRqGqTdMaQsDvGsTaSaRrFmTdCdRpGrKhPgIgHgHyFdLsGqTpSrTrFrSiQsYmThVmVgDgEnIrSgVmAaKtIa...
STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
4XD2_2_k12
1
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5232593
Q6DN04
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6KFN_1_k12
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176
Q02127
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4RYA_2_k12
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5288834
Q9KL03
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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6E1X_1_k12
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60138180
P28482
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4FV1_2_k12
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444205
P11609
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3GMO_5_k12
0
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44122468
Q31U29
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Cc1ccc(Cn2c(=O)c(=O)[nH]c3ccccc32)cc1
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8QUY_1_k12
1
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753
125105
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6SU3_4_k12
0
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s597
P01903
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Cc1ccc(O)cc1N1C2=C(C3=C(CCCC3)C1O)C(N)NCN2
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4G2F_1_k12
1
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s685
P55176
[C@@H1][Branch1][P][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H]
O=P(O)(O)OC[C@@H](O)[C@H](O)c1c[nH]c2ccccc12
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MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA
1QOQ_2_k12
1
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17472
P18946
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
GdGdSdLvTvEvQvDvRvQvLvRvLvLvQvAvQvIvQvRvLvLcEvAvQvSvLnMd
GGSLTEQDRQLRLLQAQIQRLLEAQSLM
5LHW_1_k12
0
-1.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,1,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,1,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s49
A0A386JVA3
[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
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MSRAYDLVVLGAGSGGLEAGWNAAVTHKKKVAVVDVQATHGPPLFAALGGTCVNVGCVPKKLMVTGAQYMDLIRESGGFGWEMDRESLCPNWKTLIAAKNKVVNSINESYKSMFADTEGLSFHMGFGALQDAHTVVVRKSEDPHSDVLETLDTEYILIATGSWPTRLGVPGDEFCITSNEAFYLEDAPKRMLCVGGGYIAVEFAGIFNGYKPCGGYVDLCYRGDLILRGFDTEVRKSLTKQLGANGIRVRTNLNPTKITKNEDGSNHVHFNDGTEEDYDQVMLAIGRVPRSQALQLDKAGVRTGKNGAVQVDAYSKTSVD...
2JK6_1_k12
1
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8172
Q5LT63
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s83
O14757
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2AYP_1_k12
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444205
Q8NBL1
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s1132
P00734
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3P6Z_1_k12
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753
Q01166
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MTMINGYEQSDREEKIDILNLESLEKQAEEIIPAGGFGYIAGGSEDEWTLKQNRMAFHHRQIAPKALSGIEKPELNTEIFGIPLNTPVMMAPAAAQGLAHSQGEKDTARGLAAVGGLMAQSTYSSVSIAETAAAGGDAPQFFQLYMSKDWNFNESLLDEAKKANVKAIILTVDATVDGYREADIKNKFTFPLPMANLIKFSEGNGQGKGIEEIYASAAQNIRPEDVKRIADYTNLPVIVKGIQTPEDAIRAIDAGAAGIYVSNHGGRQLNGGPASFDVLEDIATAVNKQVPIIFDSGVRRGSDVFKALASGADLVALGRP...
6RHT_2_k12
0
-2.7
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8892
P68824
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH3]
CCCCCC(=O)O
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TPFIRPDMKAFLEAIAAMAGPTLAEMTLEEARASYVALHGMADRPARELAVIRNLSCPGPAGDIPLRLYDARESREAGPVITFYHGGGFVIGDLDTHHNLCTEIAALMDLPVVAVDYRLAPEHPFPAAIEDCEAATRWVASSPSELGRTASGVIPIGDAAGGNATIVVSQLLGAKPADVPVVLQVPIFPLASDAVGSASLEAFAEGFVLTKASIEFFDTAYKADRADPRGFPILGDHTAAPPTIVATASLDPIRDSGRDYAKALVEAGRDVVYLEMEGVTHSFTNIRAAVPSTQGDLERIIAAMKMMLG
7CI0_7_k12
0
-3.7
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439246
Q9BV86
[CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][=CH0][Ring1][#Branch2][OH0][C@H1][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH2][CH0][Ring1][=C][=OH0]
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
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HGMAVTKVTVDGIEFPPTITPPGSSKSLTLLGAGVRGMEIETIQIKVTAIGVYAEPEVIASHLQKWKGKSASELVEDDGFFKDLVQAPVEKLVKITIIKGIKGSQYGGAVEESIRDRLAALDKYSEAEEEALEEFREFFQTKSLPKGSVIFFHWPSPSTLQISVSTDGSLPEEAEATVENANVAAALLDVFLGENSVSPSTKASVAEGISALLMSHGMAVTKVTVDGIEFPPTITPPGSSKSLTLLGAGVRGMEIETIQIKVTAIGVYAEPEVIASHLQKWKGKSASELVEDDGFFKDLVQAPVEKLVKITIIKGIKGSQ...
5WKS_3_k12
1
-7.9
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2796408
Q4MV79
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P08648
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8CIS_2_k12
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O34453
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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90655273
Q6P9V9
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7E4R_3_k12
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64689
P0AEX9
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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5JJ4_1_k12
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s714
Q07817
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C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc1ccc2c(c1)NC(C1=CCNC=C1)O2
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4ZQO_1_k12
1
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753
P44088
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6WPM_1_k12
0
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447053
P01857
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5JII_6_k12
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753
P30376
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3D3V_1_k12
0
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6503
P0C0Y9
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6O83_3_k12
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4369456
Q3Z2K0
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1EZ1_2_k12
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62551
Q9U419
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OCCOCCOCCOCCOCCO
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8FBQ_3_k12
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174
P22557
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6V33_3_k12
0
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s122
Q9L4P2
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3PAE_1_k12
1
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5CBS_1_k12
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P06009
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P49187
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7OED_2_k12
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s647
O14965
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