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
s935
P21675
[OH0][=CH0][C@@][CH2][CH1][Branch1][C][CH3][C@H1][Branch1][N][OH0][CH0][=Branch1][C][=OH0][CH0][=Branch1][Ring1][=CH1][CH3][CH3][C@@][Ring1][=N][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][C@H1][Ring2][Ring1][=Branch2][C@H1][C@H1][Branch1][Branch2][C@][Ring1][Ring1][Bra...
CC=C(C)C(=O)O[C@H]1C(C)C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
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MPHRFKVYNYMSPTFCDHCGSLLWGLVKQGLKCEDCGMNVHHKCREKVANLC
7KO6_1_k12
1
-7.6
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145767868
A0A9J9HGY6
[NH0][Branch1][Branch1][CH2][CH1][=CH1][CH3][CH1][=CH0][Branch2][Ring1][Ring2][CH0][=CH1][CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH3][=CH1][CH1][=CH1][Ring1][O][CH0][=CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH1][=CH1][Ring1][=Branch1][CH0][Ring2][Ring1][=Branch2][=OH0]
CC=CCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
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DDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMDLETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNVCYQTLTEYDEHLTQLEKDICTAKEAALEEAE
6BQD_1_k12
1
-9.3
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753
864148
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GEYKMMMARVAALPEDYQFVFKKIQNYMWNFSAGNGMDMLHIQYELIDLFEAGAAEGRQVLDITGEDVASFADELVANAKTYV
2O3L_1_k12
0
-3.3
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s692
O52866
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
PdTpRdLdSdLpEvAvMvLlAvEvRlAlMqVvAlRlQqDvLlAvGvLlKcRvKlLlAvGdAfDfRfVdLfAfPfQaSfPaEwQdCaGdRpEpSrAlQvAvQlAqRvSvVlTlSvEvLqKlSvAlVqKvEvAlQqGpLdEdHaQpTdLdDpFqLwEaQfLdGfEfYfPaVaCdGdIdLaHdGpDpHgPhVlHaPdSpGpTdHaNdNpNdGgKgVgSfVdKaRfQdFwAdAsGaVwNaTdSrDpAlLlTsClAcFsRgFrEhDdSsDvLvVsRsEpTlAlLnKfTkTtYfTtDlGfThWrAnGqFqVrQlRlLvKsMvQqTl...
PTRLSLEAMLAERAMVARQDLAGLKRKLAGADRVLAPQSPEQCGRESAQAQARSVTSELKSAVKEAQGLEHQTLDFLEQLGEYPVCGILHGDHPVHPSGTHNNNGKVSVKRQFAAGVNTSDALTCAFRFEDSDLVRETALKTTYTDGTWAGFVQRLKMQTTRKCVQEKVSRKLLKQLFPYDPQKLVDVSGELSELVLGIKTNAIASAGPPYWRTKRDALPDMLDCVLPLLYDHIVRKDLTTLRNKHPELFLAECKNKTDRYEVESLGEKTRPYFSHPFHLSALVSVLSQSFSGALKIMTEDSTSFNAYGFSWTNGGAEDL...
5CYR_1_k12
2
-7
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11719
Q5SJP7
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3MSN_1_k12
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8172
Q9LSV0
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8QD3_3_k12
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s691
P52041
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OC[C@H]1OC[C@H](NS(O)(O)O)[C@@H](O)[C@@H]1O
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62551
P02945
[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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AKPCTVSTTNATVDLGDLYSFSLMSAGAASAWHDVALELTNCPVGTSRVTASFSGAADSTGYYKNQGTAQNIQLELQDDSGNTLNTGATKTVQVDDSSQSAHFPLQVRALTVNGGATQGTIEAVIEITYTYS
5IQO_2_k12
0
-2.2
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174
P08473
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GICKSSDCIKSAARLIQNMDATTEPCTDFFKYACGGWLKRNVIPETSSRYGNFDILRDELEVVLKDVLQEPKTEDIVAVQKAKALYRSCINESAIDSRGGEPLLKLLPDIYGWPVATENWEQKYGASWTAEKAIAQLNSKYGKKVLINLFVGTDDKNSVNHVIHIDQPRLGLPSRDYYECTGIYKEACTAYVDFMISVARLIRQEERLPIDENQLALEMNKVMELEKEIANATAKPEDRNDPMLLYNKMTLAQIQNNFSLEINGKPFSWLNFTNEIMSTVNISITNEEDVVVYAPEYLTKLKPILTKYSARDLQNLMSWR...
6XVP_2_k12
0
-2.8
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448400
Q43315
[P@][=Branch1][C][=OH0][Branch1][=Branch2][OH0][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
CC(C)CCO[P@@](=O)(O)OP(=O)(O)O
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6WW1_1_k12
2
-6.4
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s16
P29476
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CNCCN(C)c1cc(CCC2C=C(C)C=C(N)N2)cc(C(F)(F)F)c1
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4UH2_2_k12
1
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444205
Q99538
[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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4FGU_1_k12
0
-3.7
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s340
A5U0J1
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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)NCCSC(=O)CCC(=O)O
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SRHWPLFDLRITTPRLQLQLPTEELCDQLIDTILEGVHDPDRMPFSVPWTRASREDLPFNTLSHLWQQLAGFKRDDWSLPLAVLVDGRAVGVQALSSKDFPITRQVDSGSWLGLRYQGHGYGTEMRAAVLYFAFAELEAQVATSRSFVDNPASIAVSRRNGYRDNGLDRVAREGAMAEALLFRLTRDDWQRHRTVEVRVDGFDRCRPLFGP
2VZZ_1_k12
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5N4Q_1_k12
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24139
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7XF8_1_k12
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8DG1_1_k12
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448400
Q8BH60
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753
P19549
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7Q1O_3_k12
0
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s470
P20261
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1LPS_2_k12
2
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985
P07148
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7DZE_1_k12
2
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s175
O75828
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2PR1_1_k12
1
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s548
Q99685
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O=CN1CC([C@@H]2N[C@H](c3ccccc3)NO2)C1
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SPRRTPQSIPYQDLPHLVNADGQYLFCRYWKPTGTPKALIFVSHGAGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLAKVLAAKVLNLVLPNLSLGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTAT
6AX1_2_k12
2
-6.5
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5288834
Q2T4P1
[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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7MEB_3_k12
0
-4.1
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s940
P00343
[C@@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH3][OH0][CH0][=Branch1][C][...
CCCC=CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
5ZCO_8_k12
2
-5.6
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445184
Q06187
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6CXG_3_k12
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176
P22303
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4N5S_1_k12
0
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s54
P49040
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5CG2_1_k12
1
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174
Q16798
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4R3N_1_k12
0
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44176350
P11309
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring1][S]
O=C(O)[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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NVISTLDLNLLTKGGGSWNVDGVNMKKSAVTTFDGKRVVKAVYDKNSGTSANPGVGGFSFSAVPDGLNKNAITFAWEVFYPKGFDFARGGKHGGTFIGHGAASGYQHSKTGASNRIMWQEKGGVIDYIYPPSDLKQKIPGLDPEGHGIGFFQDDFKNALKYDVWNRIEIGTKMNTFKNGIPQLDGESYVIVNGKKEVLKRINWSRSPDLLISRFDWNTFFGGPLPSPKNQVAYFTNFQMKKYE
3IM0_1_k12
2
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174
P02768
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PPX_1_k12
0
-2.4
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5319
P30405
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Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
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3RCF_1_k12
2
-7
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s573
Q9I685
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8CFO_3_k12
1
-13.3
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s661
P00491
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NC1=C2C=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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5TBV_2_k12
1
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753
P9WPN9
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OCC(O)CO
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5D40_1_k12
0
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174
Q6T1W6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7N63_1_k12
0
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753
Q92630
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4AMZ_1_k12
0
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4369116
Q6XV27
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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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7TSK_3_k12
1
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753
I6YGS0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4XT8_5_k12
0
-2.9
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s2
P24627
[NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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ENPWLWAVLVLLLALSAFFSASETAITTLYPWKLKELAESKNGPFRLLAEDITRFLTTILVGNNLVNIAATALATELATQAFGSAGVGVATGAMTFLILFFGEITPKSLAVHHAEAIARLAAWPIYGLSVLFYPVGRFFSLVSGGLLRLLGLEPRL
7CFF_2_k12
0
-3.8
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s685
Q94BT6
[NH0][Branch1][C][H][CH1][Branch2][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][CH0][=Branch1][#Branch2][=CH1][NH0][Branch1][C][H][NH0][Ring1][=Branch1][CH3][CH2][Ring1][O][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][=Branch2][NH0][CH2][CH0][Branch1][N][CH2][NH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][Rin...
CC1=C(CN2CC(O)C2)CN([C@H]2C=CNC(NC3=CC=C4C(=CNN4C)C3)N2)N1
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YLDRKLLTLEDKELGTVKKGYYQMKKVVKTVAVKILKNEAPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVNL
4XG7_1_k12
1
-8.1
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753
P0DOX7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ALQLTQSPSSLSASVGDRITITCRASQGVTSALAWYRQKPGSPPQLLIYDASSLESGVPSRFSGSGSGTEFTLTISTLRPEDFATYYCQQLHFYPHTFGGGTRVDVRRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYECEVTHQGLSSPVTKSFNRGERITLKESGPPLVKPTQTLTLTCSFSGFSLSDFGVGVGWIRQPPGKALEWLAIIYSDDDKRYSPSLNTRLTITKDTSKNQVVLVMTRVSPVDTATYFCAHRRGPTGPV...
3DRT_1_k12
0
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s728
Q8C9A2
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Nc1c(F)cc(S(=O)(=O)N[C@@H]2NN[C@@H](S(N)(O)O)S2)cc1Cl
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2HOC_2_k12
2
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s999
Q04542
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CC1=C(C)N2NC(OC[C@H]3NC(c4ccccc4)=CN3C)=CC=C2N1
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
5SE9_1_k12
1
-9.8
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8172
A2RI47
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4POP_7_k12
0
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445184
P20092
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5DZW_2_k12
0
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s45
Q93UV0
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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4BMK_2_k12
1
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s783
P50120
[CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][Ring1][#Branch2][NH0][Branch2][Ring1][Ring1][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H][CH2][NH0][Ring2][Ring1][Ring2][H]
NC1=CCNC2=C1NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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APRVVAFLSDVGTHDEATGLCKGLMSRICPGVTIIDITHQVPAFDVVEGALMLEDVPEFFPEHTVICAYVYPETGSGTPTVAVRNDKGQLLVAPDNGLLTRALDASGVAEARLVTNPAVMNHPPTPTWYGRDVVAACAAHLAAGTPLADVGPVVDDPVRLPDVPFTRHLVGRVARIDRAFGNVWTNIPSAALGVTLDATVARWPWCTTFSQVATTGRLAYANSRGRLSFALNRGSLVAELGVAPDAPVEVHLAPRVVAFLSDVGTHDEATGLCKGLMSRICPGVTIIDITHQVPAFDVVEGALMLEDVPEFFPEHTVICA...
7XTO_1_k12
1
-8.4
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90655273
P22906
[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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MLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSLNLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLKFPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK
1IA4_1_k12
0
-3.9
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8141
P02945
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
IdTvGvRdPlElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAsFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTvIsLvAlLlVnGvAlDsGnIlMlIsGvTlGlLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSpMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5B6Z_5_k12
0
-3.3
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s759
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7CAJ_1_k12
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174
Q8FVS7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7C6L_2_k12
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444205
U3KRF8
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4ZBV_1_k12
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174
P19821
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5T5L_3_k12
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8200
P05413
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4TJZ_1_k12
0
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s152
P0C6U8
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CCOC(=O)[C@@H](O)CC(=O)N(CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
SdGaFdRdKfMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTdTiLaNiGwLgWaLaDfDfTkVtYkCfPfRlHcVsIlCdTdApEvDqMqLqNpPhNdYsEvDvLsLvIvRpKdSdNqHvSrFmLwVmQdAdGpNnVdQtLwRgVfIpGdHwSdMdQqNaCrLmLiRiLtKgVtDpTgStNrPpKsThPfKaYeKdFwVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrShPgSdGdViYgQmCwAtMqRfPpNlHrTwIiKqGdSdFhLdNpGrSrCfGqSiVwGtFwNdIdDdYvDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVT
2A5K_1_k12
1
-8.6
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753
Q3YUA6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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FDPKPINTMNFSLPEKLEYIVTKYAEHSHDKWACDKSQSGWKYGISLDENVKTHPLIRPFKTLTEKEKEIYRWPARESLKTMLAVGWTVERTKGEALVQQRENEKLRSVYSPAPLDLSNVVLSRELQGMVEVVAENYHNIWAKKKKLELESKGGGSHPLLVPYDTLTAAEKFKDREKAQDLFKFLQVNGIIVSR
4ERV_1_k12
0
-2.7
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s1131
P95629
[C@@H1][Branch2][Ring1][#C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][CH2][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][NH0][Branch...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
MdYaTeFeVeVeRaDdEpNpSaSpVqYcAvEvVlSvRvLvLvLvAvTlGvQpWyKdRyLdRyKrDpNdPlRqFhNqLeMyLaGaEdRpNpRpLgPpFpGvRsLpGlHpEdPpGpLhVaQhLeVyNaYaYfRpGpAcDvKcLfCfRqKpAvSsLvVlKvLcIlKpTpSfPpElLnShEvSpCnTvWqFaPfEdSkYaVfInYdPcTvDhEcRvEpVvFcLvAvAvYqNvGlNqVwWkIdAkKdSnItSdSsEdAvScEcLvLnDvFvIrVsHiVmIiQgKnYaLqElKfPfLaLaLdEpPpGqHlRkKfFwDkIkRkSwWk...
MYTFVVRDENSSVYAEVSRLLLATGQWKRLRKDNPRFNLMLGERNRLPFGRLGHEPGLVQLVNYYRGADKLCRKASLVKLIKTSPELSESCTWFPESYVIYPTDEREVFLAAYNGNVWIAKSISSEASELLDFIVHVIQKYLEKPLLLEPGHRKFDIRSWVLVDHLYNIYLYREGVLRTSSEPYNSADKTCHLTNHCIQKEYSNYGRYEEGNEMFFEEFNQYLMDALNTTLENSILLQIKHIIRSCLMCIEPAISTKHLHYQSFQLFGFDFMVDEELKVWLIEVNGAPACAQKLYAELCQGIVDVAISSVFPLASIFIKL
8CLF_2_k12
1
-8.5
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s95
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7ZD0_3_k12
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122172812
Q8N4P3
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CN(CCO)C(CO)(CO)CO
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5DJ9_3_k12
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B0ZB57
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c1ccccc1
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1L84_2_k12
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s626
P00760
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4IBB_1_k12
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11915
P54398
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1SZE_2_k12
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311
P50172
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GMSNKFLGTWKLVSSENFDDYMKALGVGLATRKLGNLAKPTVIISKKGDIITIRTESTFKNTEISFKLGQEFEETTADNRKTKSIVTLQQGSLNQVQRWDGKETTIKRKLVNGKMVAECKMKGVVCTRIYEKVGMSNKFLGTWKLVSSENFDDYMKALGVGLATRKLGNLAKPTVIISKKGDIITIRTESTFKNTEISFKLGQEFEETTADNRKTKSIVTLQQGSLNQVQRWDGKETTIKRKLVNGKMVAECKMKGVVCTRIYEKV
6XVY_2_k12
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s577
P43490
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4LVA_2_k12
1
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s59
P15090
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5E8R_2_k12
1
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1102
P46881
[NH0][Branch1][C][H][Branch1][#Branch2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCNCCCN
LdHeIeYeNeWaTpDlYqIfAdPpTcTlLqKvDvFlTcKvEvSpGvIdDhVySdYyDhVyFdDqSdNlEvTvLvEvGvKpLvVcSdGdYgDfIkVyVkPhSwNlNlFsLlGlKvQcIvQvAvGvAfFfQdKwLdDpKcSvKlLqPpNlWlKvNqLfDaPpAvLvLvKvQvLsEcVlSsDpPpGvNvQgYfAwVaPfYaLfWwGaTwNkGfIkGkYfNwVvAvKvVlKcEvVqLpGnDpQdPdIpDfSaWcAcIcLqFqEpPlEvNnMlKvKsLqAlKvCqGaVeAeFeMaDlSdGlDlEaMqLqPlAvAlLlNlYsLvGv...
LHIYNWTDYIAPTTLKDFTKESGIDVSYDVFDSNETLEGKLVSGYDIVVPSNNFLGKQIQAGAFQKLDKSKLPNWKNLDPALLKQLEVSDPGNQYAVPYLWGTNGIGYNVAKVKEVLGDQPIDSWAILFEPENMKKLAKCGVAFMDSGDEMLPAALNYLGLDPNTHDPKDYKKAEEVLTKVRPYVSYFHSSKYISDLANGNICVAFGYSGDVFQAAARAEEAGKGIDIQYVIPKEGANLWFDLMAIPADAKAADNAYAFIDYLLRPEVIAKVSDYVGYANAIPGARPLMDKSVSDSEEVYPPQAVLDKLYVSAVLPAKVL...
3TTN_1_k12
2
-5.9
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6503
P35280
[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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DYLFKLLLIGDSGVGKTCVLFRFSEDAFNSISTIGIDFKIRTIELDGKRIKLQIWDTAGQERFRTITTAYYRGAMGIMLVYDITNEKSFDNIRNWIRNIEEHASADVEKMILGNKCDVNDKRQVSKERGEKLALDYGIKFMETSAKANINVENAFFTLARDIKAKMDKK
6STG_1_k12
0
-3.2
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753
Q9I0Q8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TYVDPHTVHEFAKELDATNISIDKVVGAGEFGEVCSGRLKLPSKKEISVAIKTLKVGYTEKQRRDFLGEASIMGQFDHPNIIRLEGVVTKSKPVMIVTEYMENGSLDSFLRKHDAQFTVIQLVGMLRGIASGMKYLSDMGYVHRDLAARNILINSNLVCKVSDFGPIRWTSPEAIAYRKFTSASDVWSYGIVLWEVMSYGERPYWEMSNQDVIKAVDEGYRLPPPMDCPAALYQLMLDCWQKDRNNRPKFEQIVSILDKLIRNPGSLKIITSPSNLLLD
2QO7_1_k12
0
-2.7
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867
Q9I6D1
[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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3WUC_1_k12
0
-2.9
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439352
P39050
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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8TVT_3_k12
0
-3.6
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753
P39631
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1UTB_1_k12
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Q96DC9
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P0C2B2
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OCCO
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4ZL9_3_k12
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444205
O59834
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4F3Z_1_k12
0
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13422336
P11838
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CC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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3CEJ_1_k12
1
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5288834
B9VUU3
[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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2B0U_2_k12
0
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8117
P33642
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6VJ7_5_k12
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168499430
O13440
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8JAB_1_k12
1
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73852
O14757
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4YKY_1_k12
1
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s708
Q9H2K2
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NC1=C2NCN([C@]3(CO)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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7F06_1_k12
1
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612075
P13738
[ClH0][CH0][=CH1][CH0][=CH0][Branch1][S][SH0][CH0][Branch1][C][ClH0][=CH0][Ring1][=Branch1][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][#C]
O=C(O)Cc1c(Cl)sc2ccc(Cl)cc12
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6R38_2_k12
2
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174
Q5UPZ9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdEdIkKaEfTdYdDdFlSvSlIvVlDvLlWcNcKvNvIpGcTvVpYqPnMaNdLsEvLlFvKcQvNlYvIvNlDdRdQfRaKkKtIkMiGfAdFdNdGvEpIhLtIfGkFiVwIiYkKgQaWqTqYpKfSfGqSpLrKgPtNdHrKqIeGmYeIgNlSdIiIdVgDhIpNvFcRpHpQpGcIpGsTvKvLrLvDvAvAvEvEvEvLsIvNvSsGpVhKfIkLyRwCyGfSpDdTgYsHgFqFdPnGaIaPwLpEvCnLvPvScEvEvFvFvLvVvRvGfYkKdMwQdDaYkFwYfDkLwIkGfDfVlSqKpVdDdFdKd...
MEIKETYDFSSIVDLWNKNIGTVYPMNLELFKQNYINDRQRKKIMGAFNGEILIGFVIYKQWTYKSGSLKPNHKIGYINSIIVDINFRHQGIGTKLLDAAEEELINSGVKILRCGSDTYHFFPGIPLECLPSEEFFLVRGYKMQDYFYDLIGDVSKVDFKKPSIKDGFKVNVMKPEDRKGLFEFLEKSFSGRWLEEFIEFFQVGMKERDIVLIKYKTSVIGFSHIYDNKSSFIGPPIYWKALLGHNYGGLGPIGIDKTYRKQGLGRLLLYESLQILKKREVKKMVIDWTEKDIINFYGRFNFMPWKAYRKATKEVKMEIK...
5KGP_2_k12
0
-2.7
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134243564
Q05769
[SH0][CH1][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring1][#Branch2][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1]
NCC1=CSC(c2cccs2)N1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3RXM_3_k12
2
-5.4
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174
P49155
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NRTLTREQVLALAEHIENAELNVHDIGKVTNDFPEMTFADAYDVQWEIRRRKEARGNKIVGLKMGLTSWAKMAQMGVETPIYGFLADYFSVPDGGVVDCSKLIHPKIEAEISVVTKAPLHGPGCHLGDVIAAIDYVIPTVEVIDSRYENFKFDPISVVADNASSTRFITGGRMASLEEVDLRTLGVVMEKNGEVVELGAGAAVLGHPLSSVAMLANLLAERGEHIPAGTFIMTGGITAAVPVAPGDNITVRYQGLGSVSARFI
5D2H_2_k12
0
-2.7
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Q24368
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7H8S_1_k12
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439352
P56817
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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4LL7_3_k12
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s599
P23819
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3IXH_1_k12
2
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8200
Q4WLV6
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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FEAQKIEWHEGSSGVTKELKSPGNGVDFPKKGDFVTIHYTGRLTDGSKFDSSVDRNEPFQTQIGTGRVIKGWDEGVPQMSLGEKAVLTITPDYGYGARGFPGVIPGNSTLIFEVELLGINNKRAGSSGVTKELKSPGNGVDFPKKGDFVTIHYTGRLTDGSKFDSSVDRNEPFQTQIGTGRVIKGWDEGVPQMSLGEKAVLTITPDYGYGARGFPGVIPGNSTLIFEVELLGINNKRA
7U0S_4_k12
0
-3.3
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679
P25321
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPTAQLDHFDRIKTLGTGFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGP...
6YNB_2_k12
0
-2.3
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6503
P39631
[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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KRKILITGGTGMLGAYVTSALKDTDYNVIVTERNTLNLSVPEAIFSYITAEKPDVILHFAAETDVDLCEREPARAGIYNHLATEQIAQAAKFCGAWLLYLSSSNVFGGEGKLSYNELDIPLPMNYYGRSKLIGESSVRNACTNNHLIIRAGWMIGGGPDKDHKFVGKIIQQIKAGSTSIKAVSDRLGSITSAMQLCNFIIWAINKRHTGTLHFASSGTISRFDIACAIGDLLNFKGDIIPVHSSVFPLSAPRPYSEGIESIYMSILSDAPKPSLWKSDLAKYVGTFL
5U9C_5_k12
0
-3.1
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10635
P63335
[CH2][CH2][CH0][=Branch1][C][=OH0][CH2][C@@H1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][O][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][OH0][H]
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
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7ZTX_2_k12
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753
P0DOX5
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OCC(O)CO
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1SZ6_1_k12
0
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s457
P73001
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1I2B_2_k12
1
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s84
O00214
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1RX2_2_k12
1
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5288834
Q2R1V8
[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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GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPK...
7PIE_2_k12
0
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176
Q9X1B4
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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TSFTRNIVGRDGLCVDVRNGYDTDGTPLQLWPCGTQRNQRWTFDSDDTIRSMGKCMTANGLNNGSNIVIFNCSTAAENAIKWEVPIDGSIINPSSGLVMTAPRAASRTILLLEDNIYAASQGWTVTNNVKPIVASIVGYKEMCLQSNGENNGVWMEDCEATSLQQQWALYGDRTIRVNSTRGLCVTTNGYNSKDLIIILKCQGLPSQRWFFNSDGAIVNPKSRLVMDVRASNVSLREIIIFPATGNPNQQWVTQVLP
3CA5_4_k12
0
-2.2
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51055216
Q46E79
[NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH2][CH2][NH0][Branch1][C][H][H][Branch1][C][H][CH2][CH2][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H]
NCCC[C@@H](N)C(=O)NCCCC[C@H](N)C(=O)O
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MKTICLVGGKLQGFEAAYLSKKAGMKVVLVDKNPQALIRNYADEFYCFDVIKEPEKLLELSKRVDAVLPVNENLACIEFLNSIKEKFSCPVLFDFEAYRISRDKKKSKDYFKSIGVPTPQDRPSKPPYFVKPPCESSSVGARIIYGLEPDTLVEEYVEGEVVSLEVVGDGSHFAVVKETLVHIDETYDCHMVTPLPANPLFRQISHDLAANLPLKGIMDVEAIFGPKGLRVIEIDARFPSQTPTVVYYSSGINLIELLFRAFTDGVEEIENKYCIYEHLMFGENGVLIPVGEQVLSMGSDYGKFYEEPGIEIFLCKGEYP...
4FFP_1_k12
2
-6.5
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s706
P06745
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Ring1][S][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][NH1][NH0][Branch1][C][H][H]
NNNCCCCCCCCN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(=O)O
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QDVVDLDFFTQEPLHLVSPSFLSVTIDANLATDPRFLILLGSPKLRTLARGLSPAYLRFGGTKTDFLIFDPKKESTFEERSYWQSQVNQDICKYGSIPPDVEEKLRLEWPYQEQLLLREHYQKKFKNSTYSRSSVDVLYTFANCSGLDLIFGLNALLRTADLQWNSSNAQLLLDYCSSKGYNISWELGNEPNSFLKKADIFINGSQLGEDFIQLHKLLRKSTFKNAKLYGPDVGQPRRKTAKMLKSFLKAGGEVIDSVTWHHYYLNGRTATREDFLNPDVLDIFISSVQKVFQVVESTRPGKKVWLGETSSAYGGGAPLL...
5LA7_4_k12
2
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