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
s17
P62594
[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
GdSdDqLlGqRvKvLlLlEvAcAlRlAvGlQvDqDvEsVnRvIvLsMvAvNvGpAhDdVqNcArAaDdNpTqGqTdTgPsLlHlLnAnAlYlSnGqHnLqEvIsVnEvVvLsLlKvHvGdAyDdVqDaArSaDgVnFqGqYdTgPsLlHlLnAnAlYlWvGlHnLlEvIsVnElVvLsLvKvNsGpAyDdVqNcArMaDtSnDqGqMdTgPsLlHlLnAcAlKlWvGqYsLqEsInVnEqVsLsLqKlHqGaAyDdVqNcArQqDgKpFvGgKdTgPsFlDnLnAnIvDvNnGvNnEvDsAsAnGvVlLsLvTlAsAcKv...
GSDLGRKLLEAARAGQDDEVRILMANGADVNAADNTGTTPLHLAAYSGHLEIVEVLLKHGADVDASDVFGYTPLHLAAYWGHLEIVEVLLKNGADVNAMDSDGMTPLHLAAKWGYLEIVEVLLKHGADVNAQDKFGKTPFDLAIDNGNEDAAGVLLTAAKVKDAADQLGARVGYIELDLNSGKILASFRSEERFPMMSTFKVLLAGAILSRIDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELASAAITMSDNTAANLLLTTIGGPKGLTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTTPVAMATTLRK...
5AQ8_2_k12
0
-4.6
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s713
P0DOX7
[NH0][Branch1][C][H][CH1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][SH0][CH0][=CH1][CH1][=CH1][CH0][Branch2][Ring1][=Branch1][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Ring2][Ring1][N][Ring2][Ring1][Ri...
CC(=O)NC1Nc2c(cccc2S(=O)(=O)NCCc2ccccc2)S1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLqNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQqArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrShPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GD9_2_k12
2
-6.1
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174
Q04771
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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HAQYVGPYRLEKTLGKGQTGLVKLGIHCVTCQKVAIKIVNREKLSESVLMKVEREIAILKLIEHPHVLKLHDVYENKKYLYLVLEHVSGGELFDYLVKKGRLTPKEARKFFRQIISALDFCHSHSICHRDLKPENLLLDERNNIRIADFGMASLQVGDSLLETSCGSPHYACPEVIRGEKYDGRKADVWSCGVILFALLVGALPFDDDNLRQLLEKVKRGVFHMPHFIPPDCQSLLRGMIEVDAARRLTLEHIQKHIWYIGGKNKVQIRSLPSLEDIDPDVLDSMHSLGCFRDRNKLLQDLLSEEENQEKMIYFLLLDRK...
4YOM_1_k12
0
-2.6
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444205
O14965
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3KK6_1_k12
0
-4.5
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753
P0ABQ6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6XG5_3_k12
0
-2.6
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176
Q49729
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2J7B_1_k12
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6503
P30376
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NC(CO)(CO)CO
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4LWY_6_k12
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903
A4D1P6
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CC(=O)NCCc1c[nH]c2ccc(O)cc12
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ADGLGCAVCVLTGASRGFGRALAPQLARLLSPGSVMLVSARSESMLRQLKEELGAQQPDLKVVLAAADLGTEAGVQRLLSAVRELPRPEGLQRLLLINNAATLGDVSKGFLNVNDLAEVNNYWALNLTSMLCLTSGTLNAFQDSPGLSKTVVNISSLCALQPYKGWGLYCAGKAARDMLYQVLAAEEPSVRVLSYAPGPLDNDMQQLARETSKDPELRSKLQKLKSDGALVDCGTSAQKLLGLLQKDTFQSGAHVDFYD
1NAS_3_k12
2
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6950271
P16152
[OH0][Branch1][Branch2][CH2][C@H1][Branch1][C][CH3][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)COC[C@H](C)O
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5O3D_1_k12
0
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71082
P27989
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCC[C@@H](N)C(=O)O
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LKPNVKEIPGPKARKVIEEHHKYMATTTNDPNEYFLVIERAEGVYWIDVDGNVLLDFSSGIGVMNVGLRNPKVIEAIKKQLDLVLHAAGTDYYNPYQVELAKKLVEIAPGDIERKVFLSNSGTEANEAALKIAKWSTNRKMFIAFIGAFHGRTHGTMSLTASKPVQRSRMFPTMPGVVHVPYPNPYRNPWGIDGYENPDELINRVIDYIEEYLFEHYVPAEEVAGIFFEPIQGEGGYVVPPKNFFKELKKLADKHGILLIDDEVQMGMGRTGRMWAIEHFDIVPDIVTVAKALGGGIPIGATIFRADLDFGVSGVHSNTF...
7VNT_4_k12
0
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174
Q1IIS2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4B87_1_k12
0
-2.4
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5XJ5_1_k12
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445184
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s724
Q9YBL2
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176
P81461
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5MEH_2_k12
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167713130
Q9BPX1
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7FRZ_1_k12
1
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5288834
P16410
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C[C@H](O)CC(C)(C)O
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4EHW_1_k12
0
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s515
Q9NR97
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C[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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4REQ_1_k12
1
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s413
O81395
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6PFG_3_k12
1
-10.7
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6503
203173
[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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GTVLTELPDHGRWDFGDFPYGLEPLTLPEPGSLEAADSGSVPAEFTLTCRHIAAIAAGGGPAERVQPADSSDRLYWFRWITGHQVTFILWQLLSRELARLPEEGPERDAALKAMTRYVRGYCAMLLYTGSMPRTVYGDVIRPSMFLQHPGFSGTWAPDHKPVQALFRGKKLPCVRDSADLAQAVHVYQVIHAGIAARMVPSGRSLLQEASVPSGVQHPDVLGVVYDNYFLTLRSRPSSRDVVAQLLRRLTAIALDVKDNALYPDGRAGSELPEELTRPEVTGHERDFLAILSEVAEEATGS
7KQU_3_k12
0
-3
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s602
Q9VEN1
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CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
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MKKRVGIEALAVAVPSRYVDIEDLARARGVDPAKYTAGLGAREMAVTDPGEDTVALAATAAARLIRQQDVDPSRIGMLVVGTETGIDHSKPVASHVQGLLKLPRTMRTYDTQHACYGGTAGLMAAVEWIASGAGAGKVAVVVCSDIARYGLNTAGEPTQGGGAVALLVSEQPDLLAMDVGLNGVCSMDVYDFWRPVGRREALVDGHYSITCYLEALSGAYRGWREKALAAGLVRWSDALPGEQLARIAYHVPFCKMARKAHTQLRLCDLEDAADAAASTPESREAQAKSAASYDAQVATSLGLNSRIGNVYTASLYLALA...
5HWQ_2_k12
1
-7.6
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174
P25779
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLAEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDGAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVV
3HD3_4_k12
0
-2.5
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753
Q04957
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSTLVENLYFQ
5WRE_1_k12
0
-2.7
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5288834
P50429
[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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TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAFNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
6EP8_2_k12
0
-3.1
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62551
Q498M4
[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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PVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
8OKF_2_k12
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5KS8_2_k12
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174
P28482
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3SVG_1_k12
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174
P03367
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5HRR_1_k12
0
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s1153
Q83884
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8BAR_1_k12
1
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174
Q6P988
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DVO_1_k12
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8200
Q3Z326
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OCCOCCOCCOCCO
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5G0A_2_k12
2
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8117
Q8L0X4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SALEGKIAKLEHAEACAATASGMGAIAASVWTFLKAGDHLISDDCLYGCTHALFEHQLRKFGVEVDFIDMAVPGNIEKHLKPNTRIVYFETPANPTLKVIDIEDAVKQARKQKDILVIVDNTFASPILTNPLDLGVDIVVHSATKYINGHTDVVAGLVCSRADIIAKVKSQGIKDITGAIISPHDAWLITRGTLTLDMRVKRAAENAQKVAEFLHEHKAVKKVYYPGLPDHPGHEIAKKQMKMFGSMIAFDVDGLEKAKKVLDNCHVVSLAVSLGGPESLIQHPASMTHAGVPKEEREAAGLTDNLIRLSVGCENVQDII...
1PFF_2_k12
0
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s650
P0C0Y9
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAITFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGINEYQNIFTQVQVRGPADLGMTEDVNLANRSGVGPFSTLLGW...
7Q7N_2_k12
1
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15600
O93740
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6LM0_4_k12
0
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s976
Q5XC60
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4TU4_1_k12
1
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1567
P01857
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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2Y23_1_k12
0
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s428
B4F0B1
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7C4M_2_k12
1
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176
P17900
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1TJJ_1_k12
0
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445318
Q9Y2J2
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5QBS_3_k12
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s635
O00571
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8117
P18670
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4P8I_2_k12
0
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174
O34660
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4O5H_2_k12
0
-3
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446996
P01861
[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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5W5N_1_k12
0
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8117
P11310
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6FKV_1_k12
0
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s815
P28845
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CCC1=C2C=C(NS(=O)(=O)c3ccccc3OC)C(OC)=C[C@H]2ON1
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7V1U_1_k12
1
-7.1
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284
Q15223
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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4FMF_2_k12
0
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5274976
Q6GI75
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CCCCCc1ccc(Oc2ccccc2)c(O)c1
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4BNG_1_k12
1
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6604365
P01861
[OH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][C@@H1][Branch1][Ring2][CH2][OH0][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@@H1][CH2][C@@H1][CH2][CH2][C@@H1][Branch1][N][N@@+1][Ring1][Branch1][Branch1][C][CH3][C@H1][Branch1][C][CH3][CH3][CH2][Ring1][N]
CC(C)[N@+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2
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2X8M_1_k12
2
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445184
A0A087WNH6
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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2Y7Q_3_k12
0
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445184
B0V8G0
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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8JR3_3_k12
0
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39792150
P29476
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CNS(=O)(=O)c1cc(C)sc1C
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5MAZ_1_k12
0
-4
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s397
P33981
[NH0][Branch1][C][H][CH1][Branch2][Ring1][N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH0][Ring1][=N][OH0][CH3][NH0][Branch1][C][H][CH0][=CH0][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH0][Branch2][Ring1][#Branch1][CH0][=Branch1][C][=OH...
CCc1cccc(CC)c1NC(=O)C1=c2ccc3c(c2N(C)N1)NC(Nc1ccc(N2CCN(C)CC2)cc1OC)NC=3
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5O91_2_k12
1
-10.1
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753
P17597
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5ZRD_1_k12
0
-2.6
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753
Q7Z8P9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdVqNpWvAlAqVlVlDlDqFlYvQvElLlFcKvAvHpPvEvYvQlNcKlFfGpFcKnGpVdAdLsGvScLlKvGvNdApArYsKvTvQvAsGvKvTvVsDvYqIvNvAcAlIvGvGvSnAhDdAlAlGvLvAlSvRvHcKvGvRsNvVhGaSdAvEsFlHvNsAsKlAvCsLsAqKvAsCcSvAvHrGvAhPdDrLcGnFvAvIsDvDsInLnSvHnLd
MVNWAAVVDDFYQELFKAHPEYQNKFGFKGVALGSLKGNAAYKTQAGKTVDYINAAIGGSADAAGLASRHKGRNVGSAEFHNAKACLAKACSAHGAPDLGFAIDDILSHL
4F6B_1_k12
0
-2.4
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSdEvDcMfLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNrFiLfViQgAdGpNpVdQtLwRgVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYdDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGSGFRKMAFPSGKVEGCMV...
7GK6_1_k12
0
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446996
Q6T1W6
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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2YB7_3_k12
2
-5.1
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s1061
857429
[C@@H1][Branch2][Ring2][Branch1][CH2][NH0][Branch2][Ring1][Ring2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][CH2][C@H1][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Ring1][=Branch1][H][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][=Branch2][NH0][Branc...
COc1ccc(S(=O)(=O)N(C[C@H]2CCC(=O)N2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)cc1
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3VFB_2_k12
1
-10.5
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753
D4AL26
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8Q6B_3_k12
0
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753
B7VI73
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KTRRAEVAGGGFAGLTAAIALKQNGWDVRLHEKSSELRAFGAGIYLWHNGLRVLEGLGALDDVLQGSHTPPTYETWMHNKSVSKETFNGLPWRIMTRSHLHDALVNRARALGVDISVNSEAVAADPVGRLTLQTGEVLEADLIVGADGVGSKVRDSIGFKQDRWVSKDGLIRLIVPRMKKELGHGEWDNTIDMWNFWPRVQRILYSPCNENELYLGLMAPAADPRGSSVPIDLEVWVEMFPFLEPCLIEAAKLKTARYDKAETTKLDSWTRGKVALVGDAAHAMCPALAQGAGCAMVNAFSLSQDLEEGSSVEDALVAWE...
3ALL_1_k12
0
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62551
P00760
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OCCOCCOCCOCCOCCO
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VGSVAALLTVVFYIAAVMATNLYGATFPEWFGDLSKSLYTLFQVMTLESWSMGIVRPVMNVHPNAWVFFIPFIMLTTFTVLNLFIGIIVDAM
4PA3_2_k12
0
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311
Q8Y8D7
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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6RR2_2_k12
2
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753
Q9NTG7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdLdSeLlQlDnVvAlEvLcIvRlAvRvAvCfQfReVeVeVeMeVeGeAcGlIqScTvPvSqGpIdPfDdFaRpSdPaGpSrGhLqYqSvNdLdQvQpYcDpLdPpYhPrElAcIlFqEaLvPvFvFcFvHvNpPvKlPsFvFlTvLvAvKlEvLlYpPpGpNpYtKaPhNdVlTvHlYlFvLvRvLvLcHvDvKvGrLrLyLqRaLyYeTyQcNdIaDsGcLrEnRvVlSlGpIdPdApSvKrLyVdEnAfHqGaTyFlAqSkAkTaCfTpVpCpQgRdPiFgPgGnEvDqIcRnAvDcVsMvAvDsRhVqPdRaCdPp...
KLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPGSGLYSNLQQYDLPYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLLRLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVMADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLEVEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESLVELLGWTEEMRDLVQRETGKL
4BVG_1_k12
0
-3.6
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679
P00760
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
IdVaGqGfYfTfCpGdAfNlTpVpPqYqQwVkSfLkNdSqGpYhHgFaCeGiGwSgLaIaNfSqQwWkViVkSfAfAqHvCpYdKdSpGrIiQwViRwLgGrEdDfNqIqNvVdVcEpGdNdEiQdFiIfStAwSpKdSkIaVqHdPpSpYqNdSvNvTlLrNdNrDgImMmLmItKtLtKpSdAgAhSdLdNdSsRsVhAdShIfSaLaPdTpSaCaAdSdAfGfTfQkCkLkIaSkGfWqGaNaThKdSlSpGdTgSdYtPdDrVgLmKtCiLdKiAkPtIwLhSdDvSvSlCvKcSvAlYpPpGpQrIdTdSpNqMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
2ZFT_3_k12
0
-1.9
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679
P50429
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSdEpDcMqLaNpPpNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQqArGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RL1_2_k12
0
-1.7
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15745046
P0A2K1
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c1ccc2c(c1)NCN2
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7KYT_3_k12
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s58
Q06187
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C=Cc1ccccc1C(F)(F)F
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2P15_1_k12
1
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753
Q94C74
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3SPF_1_k12
0
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753
Q9H2K2
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4GL6_1_k12
0
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s450
Q9H9B1
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6YKX_2_k12
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s573
Q2UNX8
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NC1=CCN([C@H]2CC[C@H](COP(O)O)O2)C(=O)N1
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4XA5_3_k12
2
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753
P11838
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4Y3T_2_k12
0
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s20
Q3Z8H5
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3AI2_1_k12
1
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445184
Q9NZ08
[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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5T9T_1_k12
0
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753
P05979
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4DZR_1_k12
0
-2.6
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s567
P40806
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6ULY_1_k12
1
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176
P60016
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1WLV_1_k12
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s726
Q0UEB6
[CH0][Branch2][Ring1][Ring1][CH0][=CH1][SH0][CH1][Branch1][=Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][NH0][Ring1][O][H][=CH1][CH1][=CH0][Branch2][Ring1][Ring1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][CH1][=CH1][Ring2][Ring1][N]
CCOC(=O)CC1NC(c2ccc(S(=O)(=O)NCCC(C)C)cc2)=CS1
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RELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
6HO1_2_k12
1
-10.3
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753
Q06187
[CH2][Branch1][=Branch2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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SEISRVYEAYPEKKATLYFLVLGFLALIVGSLFGPFQALNYGNVDAYPLLKRLLPFVQSYYQGLTLHGVLNAIVFTQLFAQAIMVYLPARELNMRPNMGLMWLSWWMAFIGLVVAALPLLANEATVLYTFYPPLKGHWAFYLGASVFVLSTWVSIYIVLDLWRRWKAANPGKVTPLVTYMAVVFWLMWFLASLGLVLEAVLFLLPWSFGLVEGVDPLVARTLFWWTGHPIVYFWLLPAYAIIYTILPKQAGGKLVSDPMARLAFLLFLLLSTPVGFHHQFADPGIDPTWKMIHSVLTLFVAVPSLMTAFTVAASLEFAGR...
1XME_1_k12
0
-4.5
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753
P53355
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6QN4_1_k12
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s1010
P24941
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4LV5_4_k12
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8117
Q01109
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6UAU_2_k12
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444205
P93114
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6049
P29274
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5UIG_2_k12
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972203
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NC(CO)(CO)CO
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QFRAIIESPEGAGHVGYQYRRNTGSTMRMVSDVLDERVSLWDFHCDPSGNVIQPGPNVDSRQYLQAAIDYVSSNGGGTITIPAGYTWYLGSYGVGGIAGHSGIIQLRSNVNLNIEGRIHLSPFFDLKPFQVFVGFDNGDPASSGNLENCHIYGHGVVDFGGYEFGASSQLRNGVAFGRSYNCSVTGITFQNGDVTWAITLGWNGYGSNCYVRKCRFINLVNSSVNADHSTVYVNCPYSGVESCYFSMSSSFARNIACSVALHQHDTFYRGSTVNGYCRGAYVVMHAAEAAGAGSYAYNMQVENNIAVIYGQFVILGSDVT...
4XN0_2_k12
0
-2.9
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s1027
P11309
[CH2][Branch2][Ring1][#C][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][OH0][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][CH2][CH1][=...
COC(C)(C)CCCC(C)=CCC[C@@H](C)CCC[C@@H](C)CCCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCC=C(C)C
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IFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLLGWFGNAQLGPIYLGSLGVLSLFSGLMWFFTIGIWFWYQAGWNPAVFLRDLFFFSLEPPAPEYGLSFAAPLKEGGLWLIASFFMFVAVWSWWGRTYLRAQALGMGKHTAWAFLSAIWLWMVLGFIRPILMGSWSEAVPYGIFSHLDWTNNFSLVHGNLFYNPFLGLSIAFLYGSALLFAMHGATILAVSRFGGERELEQIADRGTAAERAALFWRWTMGFNATMEGIHRWAIWMAVLVTLTGGIGILLSGTVVDNWYVWGQNH
1PST_3_k12
1
-7.7
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448332
Q2T7H6
[C@][Branch1][C][CH3][Branch1][C][CH3][NH0][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH0][Branch1][Ring2][CH2][SH0][H][=CH1][Ring1][=C]
CC1(C)C=C(CS)C(C)(C)N1O
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVICTFRTGTWDAYK
3G3X_1_k12
0
-3.6
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24139
Q13627
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1N86_1_k12
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