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
s654
Q9Q0U6
[CH2][Branch1][#C][NH0][Branch1][O][CH0][=Branch1][C][=OH0][C@@H1][CH2][CH2][CH2][Ring1][Ring2][H][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH1][=CH1][Ring1][Branch2]
CC1C=CC(CNC(=O)C2CCC2)=CN1
SdGaAwIdYfVaGfNqYkRtVkVfNqRlHqLpAdTdHvNvDqWvAvNqLwVdWdEdDdSpSlRlDsLiLtVmSgSgThTpAdQhGgCdDfTdIaAaRqCdDfCdQqTwGwVwYkYqCaSvSvRvRrKdHiYgPiVwSgFkSdKfPwSaLfIdFfVaEdAdSdEpYrYdPhAgRgYtQrSgHgLkMiLkAtVfGaHdShEdPqGvDqCfGrGiIfLtRaCdQpHrGtVtVfGfItVfSdTgGdGdNpGrLmVtGmFtArDgVcRnDvLvLvWpLsDnEdEd
SGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDEE
7H30_2_k12
2
-5.7
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s76
P29473
[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
AdGeKfKeVeLeIeVeYeAeHdQpEdPcKpSdFlNlGvSlLlKvNvVlAlVcDvElLcSvRvQvGvCyThVyTdVySrDhLcYvAvMvNvFaEdPlRdAqTdDvKlDqIfTaGdTdLfSpNdPvEpVdFdNdYsGqVvErTvHqEvAcYvKvQvRvSgLgAdSpDvIqTvDvEvQlKvKsVlRvErAgDqLeVyIeFyQgFaPeLqYdWpFlShVgPdAsIsLvKnGsWnMqDvRsVnLcCgQaGvFrAqFaDhIvPdGqFwYlDqSsGaLrLsQaGnKhLaAyLeLySaVyTeTyGqGaTaAcEqMcYqTdKcTpGhVv...
AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKK...
3NHY_1_k12
1
-12.4
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753
P33558
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdPdIqReReDeAqFaSdIkIdEfAqEvEpYfNdSdTkNpSdSpTqLkQdVwIdGaTaPpNvNgGaRiGwIiGwYpIdEaNaGfNiTkVtTkYhShNwIyDaFqGaSpGkAfTfGkFkSkAwTkVkAaTdEaVaNwTwSkIkQfIkRaSwDaSdPpTpGhTdLgLfGdTmLwYtVdSgShTlGpSdWrNrTrYiNdTiVgSmTdNtIgSdKiIdThGgViHtDmIiVmLiVgFiSrGgPtVmNiVtDgNiFmIhFtShRgSdSd
SPIRRDAFSIIEAEEYNSTNSSTLQVIGTPNNGRGIGYIENGNTVTYSNIDFGSGATGFSATVATEVNTSIQIRSDSPTGTLLGTLYVSSTGSWNTYNTVSTNISKITGVHDIVLVFSGPVNVDNFIFSRSS
1UY1_1_k12
0
-2.8
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447053
P06276
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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8CGO_5_k12
0
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5232593
Q9ESU6
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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5TUG_2_k12
0
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444205
Q02PF8
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2J8F_2_k12
2
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3086686
P25774
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CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
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4KS8_1_k12
1
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52326920
Q8JUX6
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CN[C@H]1CCN(c2ccccc2F)C1=O
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7H6W_2_k12
2
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61743
P29274
[CH2][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH1][=CH2]
C=CCCCCCCCC(=O)O
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5K2D_3_k12
0
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s1072
P32816
[C@H1][Branch1][#C][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch1][Ring2][CH2][OH0][H][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCC
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SALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWACETATTGYGDLCPVTLWGRLVAVVVMVAGITSFGLVTAALATWFVGREQERRGH
5EC1_1_k12
0
-3.3
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174
P17900
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PVR_1_k12
0
-2.4
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6334
Q9KVL7
[CH3][CH2][CH3]
CCC
DdHqFfNdYqQdNvDqGqRfLtFaVrEqGaLgPgVpEvQvVvVcKvKvTaGpTdPfAeYkIeYfSeRlAvTlIlEvRvHlWvQvAlFqDvSvAlAlGpKpHfPfHeLaIeCaYaAeVcKlAfNpSvNfLlAvVsLlNlLsMcAqRvMvGvShGaFhDeIyVaSfVvGvEsLvMvRsVnIvQvAsGvGhDqPqKqKrIyVeFySeGyVaGdKyTdElIvErIlSvAvAsLvQvAsNpIyMnCeFyNaVyEwSdIlSvEvLlYvRsInNlSvVsAlKvAvLvNvVaKaAhPeIySaIyRaIeNqPeNqIqDdAcGvTvHvPv...
DHFNYQNDGRLFVEGLPVEQVVKKTGTPAYIYSRATIERHWQAFDSAAGKHPHLICYAVKANSNLAVLNLMARMGSGFDIVSVGELMRVIQAGGDPKKIVFSGVGKTEIEISAALQANIMCFNVESISELYRINSVAKALNVKAPISIRINPNIDAGTHPYISTGLKENKFGIEIEQALDVYKIASDLEFLEIKGVDCHIGSQLTEIAPFIEALDKLLILIDLLAEKGITISHLDLGGGLGVPYDDETPPEPAEYMTAIINRMAGRSLKLIFEPGRAIMANAGVLVTKVEFLKLNKNFAIVDAAMNDLIRPALYSAWQNI...
4XG1_1_k12
0
-1.6
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753
P05982
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3L2W_1_k12
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1567
P20171
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
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1C6J_1_k12
0
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30819
P12945
[CH0][Branch1][S][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][CH1][=CH1][Ring2][Ring1][Branch1]
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2QYQ_1_k12
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Q5AME2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7TBV_1_k12
0
-3.1
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s860
P00572
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch2][CH2][C@@H1][Ring2][Ring1][=Branch1][NH0][Branch1][C][H][NH1][NH0][Branch1][C][H][H]
Cc1cn([C@H]2C[C@H](NNN)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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2TMK_1_k12
1
-8.9
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679
P41182
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7ZWV_2_k12
0
-1.6
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s596
P78417
[NH0][Branch1][C][H][C@@H1][Branch1][O][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH2][CH3][SH0][CH1][=CH0][Ring1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1]
CCC(=O)N[C@@H]1NC(c2ccc(Cl)cc2)=CS1
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5496910
P49773
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s203
Q6GI75
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4BNJ_1_k12
1
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67215
P12568
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CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1
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1JUP_1_k12
1
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s123
P00374
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3L3R_2_k12
1
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753
A1YFC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2BFZ_1_k12
0
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172331989
P00396
[CH0][Branch1][=C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][NH0][Branch1][C][H][H][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][=C]
NNC(=O)C1=CCNC=C1
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5SYI_2_k12
2
-5.7
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174
P0A433
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AQNPNCNIMIFHPTKEEFNDFDKYIAYMESQGAHRAGLAKIIPPKEWKARETYDNISEILIATPLQQVASGRAGVFTQYHKKKKAMTVGEYRHLANSKKYQTPPHQNFEDLERKYWKNRIYNSPIYGADISGSLFDENTKQWNLGHLGTIQDLLEKECGVVIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHLGEPKTWYVVPPEHGQRLERLARELFPGSSRGCGAFLRHKVALISPTVLKENGIPFNRITQEAGEFMVTFPYGYHAGFNHGFNCAEAINFATPRWIDYGKMASQCSCGEARVTFSMDAFVRILQP...
5PJR_1_k12
0
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s2
P08482
[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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METVEMVAIATVAGLLSLATVTGNILLMLSIKVNRQLQTVNNYFAFSLACADLIIGAFSMNLYTVYIIMGHWALGALACDLALALDYVASNAAVMNLLLISFDRYFSVTRPLSYRAKRTPRRALLMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMATFYLPVTVMCTLYWRIYRETENRATFSLVKEKAALRTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNATINPMCYALCNKAFRDTFRLLLLARWDHNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTK...
6ZFZ_4_k12
0
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GCX_1_k12
0
-2.1
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753
Q9Y233
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OCC(O)CO
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2YDK_2_k12
0
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439357
P01008
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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4F8L_5_k12
2
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8064
Q812Q3
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
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8AVI_3_k12
0
-3.5
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMwNdPdPpPdPdEdTqSaNdPpNpKdPdKfRdQdTdNlQlLlQvYcLcLqRpVpVqLlKvTvLlWcKpHdQpFlAqWpPvFqQlQgPwVdDtAcVvKvLvNvLpPvDcYlYcKvIqIdKvTpPtMaDgMsGvTsIlKnKsRnLsEvNnNrYvYdWpNdApQvEvCsIvQvDrFlNvTsMnFlTvNsCvYpIrYpNdKdPpGpDdDvInVnLvMsAsEvAvLsEvKvLvFsLvQvKsIvNvEpLrPpTd
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4NR8_1_k12
0
-2.4
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174
P42330
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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IKQGIREVILCKDQDGKIGLRLKSIDNGIFVQLVQANSPASLVGLRFGDQVLQINGENCAGWSSDKAHKVLKQAFGEKITMTIRDRPFERTITMHKDSTGHVGFIFKNGKITSIVKDSSAARNGLLTEHNICEINGQNVIGLKDSQIADILSTSGTVVTITIMPAFIFEHIIKRMAPSIMKSLMDHTIPEVAEIKQGIREVILCKDQDGKIGLRLKSIDNGIFVQLVQANSPASLVGLRFGDQVLQINGENCAGWSSDKAHKVLKQAFGEKITMTIRDRPFERTITMHKDSTGHVGFIFKNGKITSIVKDSSAARNGLLT...
7FSQ_1_k12
0
-2.7
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s430
Q80TR8
[CH2][Branch2][Branch1][C][CH2][CH2][CH2][NH0][Branch1][C][H][CH2][CH0][=CH0][Branch2][Ring1][=Branch1][C@@H1][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Ring1][N][H][CH0][=CH0][Branch1][=Branch1][NH0][Ring2][Ring1][C][H][CH1][=CH1][CH1][=CH1][Ring1][Branch2][C...
O=C1N[C@H](c2c(CNCCCCCC[NH2+]Cc3[nH]c4ccccc4c3[C@H]3NC(=O)c4ccc(O)cc43)[nH]c3ccccc23)c2cc(O)ccc21
MdTaEeYaKfLeVeVeVdGwAaDqGpVlGcKlSvAlLlTvIcQcLvIpQvNvHaFgVdDpEdYrDdPfTdIdEkDdSwYdRwKdQwVdVaIfDpGnEdTtCyLiLyDiIyLiDrThAgGnQdEpEvYnSvAvMvRpDlQvYsMlRlTpGhEqGeFyLeCqVtFdAeIqNlNdTpKvSrFlEvDcIsHvHvYsRlEvQsIsKcRvVsKnDvShElDlVgPqMyVeLyVeGhNeKpCpDvLdPpSnRgTdVhDdTpKvQnAsQcDvLvAcRvSvYsGvIhPhFyIdEyTaSyAsKhTvRgQpGcVsDvDvAsFvYsTsLsVv...
MTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVD...
7ACH_1_k12
1
-11.3
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56626318
P46562
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222656
Q6IQ55
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7M46_1_k12
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s565
P12238
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CC1=C(NC2NC=C3C(N2)N(C2CCOCC2)C(=O)N3C)CN2NCNC2=C1
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6T3C_1_k12
1
-9.7
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174
Q06187
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3PKZ_1_k12
0
-2.9
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679
P29274
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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RTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7P_4_k12
0
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121225581
P15090
[CH1][=CH1][CH0][=CH0][Branch1][P][CH2][NH0][Branch1][=Branch2][CH2][CH2][CH2][NH0][Branch1][C][CH3][CH3][CH2][CH2][Ring1][N][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][Ring2][Ring1][Ring1]
CN(C)CCCN1CCc2cccc(N)c2C1
NdQeIwDeLwNeVwTfCwRfYfAqGqVkFiHwVtEaKiNpGpRdYqSqIaSfRpTqEnAqAqDlLqClQvAlFqNvSwTgLfPaTdMlDvQsMlKqLnAsLlSvKqGpFdEfTdCqRwYwGaFdIhEvGpNfVtVwItPaRaIdHaPqNdAcInCrAlAnNrHdThGgVtYrItLdVdTdSdNpTdSgHtYtDiThYmCtFgNdAnSvAdPdPrEgEtDgCgTdSdVdTaDdLsPnNrSfFaDaGaPaVyTwIyTwIyVaNyRpDvGgTdRiYhStKdKhGgEhYrRrTdHdQpEvDsId
NQIDLNVTCRYAGVFHVEKNGRYSISRTEAADLCQAFNSTLPTMDQMKLALSKGFETCRYGFIEGNVVIPRIHPNAICAANHTGVYILVTSNTSHYDTYCFNASAPPEEDCTSVTDLPNSFDGPVTITIVNRDGTRYSKKGEYRTHQEDI
5BZP_2_k12
2
-5.9
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[0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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s592
P02701
[OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring2][Ring1][Branch2][CH2][SH0][CH2][CH2][CH2][CH2][NH0][Branch1][...
NC1=C2NCN([C@@H]3O[C@H](CSCCCCNCc4cccc(-c5ccc(Cl)cc5)c4)[C@@H](O)[C@H]3O)C2NCN1
SdYcAlDqMvLqHlDqKqDlRnNqIvKlYlYlQvGlIlRlAvAqVlSvRvVqKvDvRvGvQhKqAaLeVeLeDeIaGqTcGqTlGvLsLsSvMvMsAnVvTvAsGpAhDqFaCyYeAhIeEhVqFdKvPvMsAlEvAnAnVcKvIlVcEvRvNlGpFnSnDvKhIyKdVrIdNrKnHhSlTlEvVaTaVaGdPpDpGgDsLhPvCaRaAgNqIeLyIeTyEdLqFqDdTqEqLgIqGqEsGqAvLqPvSsYlEqHsAnHqKvHgLhVhQdEqDnChEhAyVfPqHqRkAkTwVkYwAkQwLwVkEdSfRpRlMqWlSlWl...
SYADMLHDKDRNIKYYQGIRAAVSRVKDRGQKALVLDIGTGTGLLSMMAVTAGADFCYAIEVFKPMAEAAVKIVERNGFSDKIKVINKHSTEVTVGPDGDLPCRANILITELFDTELIGEGALPSYEHAHKHLVQEDCEAVPHRATVYAQLVESRRMWSWNKLFPVRVRTSLGEQVIVPPSELERCPGAPSVCDIQLNQVSPADFTVLSDVLPMFSVDFSKQVSSSAACHSRQFVPLASGQAQVVLSWWDIEMDPEGKIKCTMAPFWAQTDPQELQWRDMQCVYFLPQEEPVVQGSPRCLVAHHDDYCVWYSLQRTSPQV...
6OGN_1_k12
1
-10
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s680
O30973
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5ZCM_1_k12
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P06150
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6W7Z_1_k12
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2WXB_2_k12
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8058
P9WKE9
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
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2XE1_1_k12
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753
P0ABQ6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7OTU_1_k12
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s206
Q7YRU4
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6F86_1_k12
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C[C@H](O)CC(C)(C)O
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4PNM_2_k12
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444205
Q2U8Y3
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7YGG_2_k12
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5288834
Q5KUI2
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2VGV_2_k12
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Q9SZ92
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8JBO_3_k12
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90655273
P0A1B9
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OS(O)(O)CCN1CCOCC1
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6RAD_2_k12
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s741
Q04957
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NC1=CCN([C@H]2CC[C@H](COP(O)O)O2)C(=O)N1
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3HT3_3_k12
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753
Q9KWU4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4MIM_2_k12
0
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753
O54435
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OCC(O)CO
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7EHR_3_k12
0
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64960
O00105
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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2Z8G_3_k12
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6572510
P11172
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6YVL_2_k12
1
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753
Q5R4M0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TITAMVYGDDAVKVQDKAASRFNASAEAKKANAKVKMERIPASDYPAKLRTAMGSPNAPDIFFNWGGGSIKAYKEAGQLVDLTDVIKSDEVLSTGFLPSVVAAGSLDGHEYGIPMRGMQPVLLFYNKSVFAEHKLTPPTTWDQLLDNVAKLKKAGVTPFALGGVEIWPELMWLEYLVDRIGGPQVFDKIRNGDASGWGDPAVLKAAQTVKQLVDEGAFGKGFSSVSYNNGGAPALLAKGKAGMHLMGSWEYSTQLGKFPDFAKKDLGWCAFPSFEGGAGDIRNVVGNPCNYWSVNARTGNKDGAIAFLRDCASEAYTKDL...
3VXB_1_k12
0
-3.4
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s17
P22411
[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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ARSTDTFNYATYHTLEEIYDFLDLLVAENPHLVSKIQIGNTYEGRPIYVLKFSTGGSKRPAIWIDTGIHSREWVTQASGVWFAKKITQDYGQDAAFTAILDTLDIFLEIVTNPDGFAFTHSTNRMWRKTRSHTAGSLCIGVDPNRNWDAGFGLSGASSNPCSETYHGKFANSEVEVKSIVDFVKDHGNIKAFISIHSYSQLLMYPYGYKTEPVPDQDELDQLSKAAVTALASLYGTKFNYGSIIKAIYQASGSTIDWTYSQGIKYSFTFELRDTGRYGFLLPASQIIPTAKETWLALLTIMEHTLNHP
2V77_1_k12
0
-4.9
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8178
P07102
[CH2][Branch1][#Branch1][CH2][OH0][CH2][CH2][OH0][CH3][OH0][CH2][CH2][OH0][H]
COCCOCCOCCO
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GYTLERVVILSRHGVRSPTKQTQLMNDVTPDKWPQWPVKAGYLTPRGAGLVTLMGGFYGDYFRSYGLLPAGCPADESIYVQADVDQRTRLTGQAFLDGIAPDCGLKVHYQADLKKIDPLFHTVEAGVCKLDPEKTHQAVEKRLGGPLNELSQRYAKPFALMGEVLNFSASPYCNSLQQKGKACDFATFAANEIEVNKEGTKVSLSGPLALSSTLGEIFLLQNSQAMPDVAWNRLSGEENWISLLSLHNAQFDLMAKTPYIARHKGTPLLQQIDTALVLQRDAQGQTLPLSPQTKLLFLGGHDTNIANIAGMLGANWQLPQ...
4ARV_1_k12
0
-3.5
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17472
P00749
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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4JK5_2_k12
0
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8172
P9WQ81
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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LTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACA...
5TE2_2_k12
0
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s871
O32164
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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EKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQDIVSGATDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQDIVSGATDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIP
8Q5F_1_k12
1
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753
Q09152
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8AY3_1_k12
0
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s34
P42212
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N[C@@H](CO)C1NC(Cc2ccc(O)cc2)C(=O)N1CC=O
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3CBE_1_k12
2
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7041
Q70KY3
[CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][OH0][CH3]
COc1cccc(OC)c1O
EdPfTdCdNcTaPlSqNfRlAqCgWgShDvGpFdDgIqNqTdDpYlEvVpSdTfPdDaTpGvVaTeQdSeYeVeFwNeLkTeEkVdDaNqWdMqGaPqDqGrVdVtKaEgKiVfMiLeItNpGpNdIlMaGhPdNaIaVeAeNaWtGfDyTkVyEkVyTkVyIwNaNaLyVdTfNfGfTwSfIkHaWwHaGlIaQaKfDlTrNqLlHlDrGrAqNfGlVaTnEfCfPgIqPgPhKnGtGgQiRdTmYhRmWdRtArRsQfYaGaTkSaWkYmHaStHnFqSqAqQnYvGlNrGrVrViGyTiIyQgIhNdGdPgAwSqLh...
EPTCNTPSNRACWSDGFDINTDYEVSTPDTGVTQSYVFNLTEVDNWMGPDGVVKEKVMLINGNIMGPNIVANWGDTVEVTVINNLVTNGTSIHWHGIQKDTNLHDGANGVTECPIPPKGGQRTYRWRARQYGTSWYHSHFSAQYGNGVVGTIQINGPASLPYDIDLGVFPITDYYYRAADDLVHFTQNNAPPFSDNVLINGTAVNPNTGEGQYANVTLTPGKRHRLRILNTSTENHFQVSLVNHTMTVIAADMVPVNAMTVDSLFLAVGQRYDVVIDASRAPDNYWFNVTFGGQAACGGSLNPHPAAIFHYAGAPGGLPT...
3FU8_3_k12
0
-4.8
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s704
P42556
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][=CH0][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][NH0][Ring1][=N][H][NH0][Branch1][C][H][CH1][Ring2][Ring1][#Branch1][NH0][Branch1][C][H][...
CC(C)C1=C(C(C)C)NC2=C(N1)NC(N)NC2N
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EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
3JQ6_2_k12
2
-6.6
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444205
P54132
[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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2Q8J_1_k12
0
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174
P14941
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3FPC_1_k12
0
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124886
Q7JYX0
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7DAY_1_k12
2
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445184
P01857
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2YHB_1_k12
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5PA1_2_k12
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Q59931
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5FVT_2_k12
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s709
P25440
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5QH3_1_k12
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s739
Q9M2E2
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5DPA_1_k12
2
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OCC(O)CO
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ASASYYEQYHSLNEIYSWIEFITERHPDMLTKIHIGSSFEKYPLYVLKVSGKEAAKNAIWIDCGIHAREWISPAFCLWFIGHITQFYGIIGQYTNLLRLVDFYVMPVVNVDGYDYSWKKNRMWRKNRSFYANNHCIGTDLNRNFASKWCEEGASSSSCSETYCGLYPESEPEVKAVASFLRRNINIKAYISMHSYSQHIVFPYSYTRSKSKDHEELSLVASEAVRAIEKTSKTRYTHGHGSETLYLAPGGGDDWIYDLGIKYSFTIELRDTGTYGFLLPERYIKPTCREAFAAVSKIAWHVIRNVQHQN
3LMS_1_k12
0
-2.7
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154440804
P03089
[CH2][Branch1][=Branch1][OH0][CH1][=CH1][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OC=COCCOCCO
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FTTVNVNYPEGEVVGVSVLGIESFRGVPFAQPPVGNLRLKPPVRYTENIGTKDTTGIGPSCPQMYLSTGNGELLFQLVGNLINIPLFQTATLSSEDCLTLNIQRPAGTTSNSSLPVLFWIFGGGFELGTNQYYDGIDLLTEGISLGEPFIFVAINYRVGGFGFLGGKEIKADGSSNLGLLDQRIALEWVADNIASFGGDPSKVTIWGESAGSISVFDQMALYGGNNKYKGKALFRGGIMNSGSVVPAAPVDGVKAQAIYDHVVSEAGCAGTSDTLACLRTVDYTKFLTAVNSVPGIVSYSSIALSYLPRPDGVVLIDSPE...
4BE9_3_k12
0
-2.9
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8117
P28720
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4BUE_3_k12
0
-3.3
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s736
P43490
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8AHV_2_k12
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92824
P14639
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4LUF_2_k12
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445395
P00523
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1VJI_1_k12
1
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9818005
A0A0J9YVY3
[C@@H1][Branch1][O][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][=Branch2]
CCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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EVTQRELFEFVLNDPLLASSLYINIALAGLSILLFVFMTRGLDDPRAKLIAVSTILVPVVSIASYTGLASGLTISVLEMPAGHFAEGSSVMLGGEEVDGVVTMWGRYLTWALSTPMILLALGLLAGSNATKLFTAITFDIAMCVTGLAAALTTSSHLMRWFWYAISCACFIVVLYILLVEWAQDAKAAGTADIFSTLKLLTVVMWLGYPIVWALGVEGVAVLPVGYTSWAYSALDIVAKYIFAFLLLNYLTSNEGVVSGSEVTQRELFEFVLNDPLLASSLYINIALAGLSILLFVFMTRGLDDPRAKLIAVSTILVPVV...
5B0W_3_k12
1
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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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LKKLCKLLKKLCKLLKKLCKLLKKLCKL
9J7T_2_k12
0
-2.1
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s15
Q9C1S9
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][SH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1S
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1OCJ_3_k12
2
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s465
P16442
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4Y62_2_k12
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s696
Q7LYW7
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8HQ6_3_k12
1
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753
Q3ZT31
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8HQL_1_k12
0
-3.1
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445184
P06276
[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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GPSVALFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSL
4BM7_3_k12
0
-2.8
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s327
Q00944
[CH3][C@@H1][OH0][C@@H1][Branch2][Ring2][N][NH0][CH0][=CH0][Branch1][#Branch1][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH0][Branch1][N][CH0][=CH1][CH2][NH0][Branch1][C][H][CH0][Ring1][=Branch1][=OH0][=CH0][Ring1][S][CH0][=NH0][CH1][CH0][=Branch1][Ring2][=CH1][Ring1][Branch1][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][CH2][C@@...
CN[C@@H]1C[C@H](n2c3c(c(C4=CCNC4=O)c2C2=NC4C=CC=CC4=C2)CCCC3)O[C@@H](C)[C@@H]1OC
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RVLKVFHYFENSSEPTTWASIIRHGDATDVRGIIQKIVDCHKVKNVACYGLRLSHLQSEEVHWLHLDMGVSNVREKFELAHPPEEWKYELRIRYLPKGFLNQFTEDKPTLNFFYQQVKNDYMLEIADQVDQEIALKLGCLEIRRSYGEMRGNALEKKSNYEVLEKDVGLRRFFPKSLLDSVKAKTLRKLIQQTFRQFANLNREESILKFFEILSPVYRFDKECFKCALGSSWIISVELAIGPEEGISYLTDKGANPTHLADFNQVQTIQYSNSEDKDRKGMLQLKIAGAPEPLTVTAPSLTIAENMADLIDGYCRLVNGA...
2J0J_1_k12
1
-9
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82313
P40406
[C@@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
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EASASKRAIDANQIVNRMSLDEKLGQMLMPDFRNWQKEGESSPQALTKMNDEVASLVKKYQFGGIILFAENVKTTKQTVQLTDDYQKASPKIPLMLSIDQEGGIVTRLGEGTNFPGNMALGAARSRINAYQTGSIIGKELSALGINTDFSPVVDINNNPDNPVIGVRSFSSNRELTSRLGLYTMKGLQRQDIASALKHFPGHGDTDVDSHYGLPLVSHGQERLREVELYPFQKAIDAGADMVMTAHVQFPAFDDTTYKSKLDGSDILVPATLSKKVMTGLLRQEMGFNGVIVTNALNMKAIADHFGQEEAVVMAVKAGVD...
4GYJ_1_k12
2
-5.8
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s14
P00415
[C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=Branch2][OH0][C@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@H1][Ring2][Ring1][=N][OH0][CH2][CH2][CH2][CH2]...
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
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7W3E_5_k12
2
-5.4
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s562
Q6R2V0
[CH0][Branch2][Ring1][Branch2][CH0][=CH1][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][Branch2][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][S][CH2][NH0][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][CH3][CH2][CH2][Ring1][#Branch2][CH0][Br...
COCCN1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4c3C=CNC4)cc2OC)CC1
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6HM0_1_k12
1
-8.1
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s362
Q988D4
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Ring1][=C][CH1][=CH1][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)CCCC(=O)CCCC=Cc1cc(O)cc(O)c1C(=O)O
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NIFVSHRFPERQVDLGEVVMNFAEAGSPDNPALLLLPEQTGSWWSYEPVMGLLAENFHVFAVDIRGQGRSTWTPRRYSLDNFGNDLVRFIALVIKRPVVVAGNSSGGLLAAWLSAYAMPGQIRAALCEDAPFFASELVPAYGHSVLQAAGPAFELYRDFLGDQWSIGDWKGFVEAAKASPAKAMQLFPTPDEAPQNLKEYDPEWGRAFFEGTVALHCPHDRMLSQVKTPILITHHARTIDPETGELLGALSDLQAEHAQDIIRSAGVRVDYQSHPDALHMMHLFDPARYAEILTSWSATLPA
8CLV_1_k12
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