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
5288331
P15316
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring1][=C]
O=C(O)C1=C[C@H](O)[C@@H](O)CO1
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KEETNSKITKLESSKADKSAVYSKAESKIELDKKLSLTGGIVTGQLQFKPNKSGIKPSSSVGGAINIDMSKSEGAAMVMYTNKDTTDGPLMILRSDKDTFDQSAQFVDYSGKTNAVNIVMRQPSAPNFSSALNITSANEGGSAMQIRGVEKALGTLKITHENPNVEAKYDENAAALSIDIVKKQKGGKGTAAQGIYINSTSGTAGKMLRIRNKNEDKFYVGPDGGFHSGANSTVAGNLTVKDPTSGKHAATKDYVDEKIAELKKLILKKLEHHHHEETNSKITKLESSKADKSAVYSKAESKIELDKKLSLTGGIVTGQL...
6WXA_3_k12
0
-4.2
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6503
Q5SHZ3
[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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SYSGPIVVDPVTRIEGHLRIEVEVENGKVKNAYSSSTLFRGLEIILKGRDPRDAQHFTQRTCGVCTYTHALASTRCVDNAVGVHIPKNATYIRNLVLGAQYLHDHIVHFYHLHALDFVDVTAALKADPAKAAKVASSISPRKTTAADLKAVQDKLKTFVESGQLGPFTNAYFLGGHPAYYLDPETNLIATAHYLEALRLQVKAARAMAVFGAKNPHTQFTVVGGVTCYDALTPQRIAEFEALWKETKAFVDEVYIPDLLVVAAAYKDWTQYGGTDNFITFGEFPKDEYDLNSRFFKPGVVFKRDFKNIKPFDKMQIEEHV...
4U9I_2_k12
0
-3.7
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445184
P29422
[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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5D6D_6_k12
0
-3.3
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439709
P24627
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2DVC_5_k12
0
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753
P15090
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4XEO_1_k12
0
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679
P0ABN4
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7BD6_1_k12
0
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446996
A0A0S2UQQ5
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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5IJ1_2_k12
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753
Q8XP19
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8UGT_1_k12
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8200
G8JZS4
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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8TVT_11_k12
0
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753
P40746
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3ZYR_5_k12
0
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
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7D1M_2_k12
0
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5393152
P0CU75
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O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12
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TYIPGRLDGKVALVTGSGRGIGAAVAVHLGRLGAKVVVNYANSTKDAEKVVSEIKALGSDAIAIKADIRQVPEIVKLFDQAVAHFGHLDIAVSNSGVVSFGHLKDVTEEEFDRVFSLNTRGQFFVAREAYRHLTEGGRIVLTSSNTSKDFSVPKHSLYSGSKGAVDSFVRIFSKDCGDKKITVNAVAPGGTVTDMFHEVSHHYIPNGTSYTAEQRQQMAAHASPLHRNGWPQDVANVVGFLVSKEGEWVNGKVLTLDGGAA
4FJ0_3_k12
1
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602
B1MDL6
[NH0][Branch1][C][H][Branch1][O][CH1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][H]
CC(N)C(=O)O
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3CEP_4_k12
2
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8172
P28845
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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HHSGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQLSDPNYDALLISMTNHSFSVQKHIANLRVVGHAMQGTLLKLTVDVANPSTPAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSVGYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKYCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIMGV
7T40_1_k12
0
-3.7
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984
P02699
[CH2][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC=O
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MNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVTT...
6PH7_5_k12
0
-2.5
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s708
P0DTC1
[OH0][=CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][#Branch1][CH3][CH2][CH0][=CH1][CH0][Branch1][=Branch1][C@@H1][CH2][CH2][Ring1][Ring1][=CH1][CH1][=CH1][Ring1][=Branch2]
CC1=CCNC=C1NC(=O)Cc1cccc(C2CC2)c1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GCC_2_k12
2
-6.6
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40539
P29274
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1P1O_1_k12
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176
Q15119
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QSINFRTARGNLSEVLNNVEAGEEVEITRRGREPAVIVSKATFEAYKKAALDAEFASLFDTLDSTNKELVN
3K33_1_k12
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s45
P12931
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2SRC_1_k12
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6BQL_1_k12
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445318
P25926
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4FC4_1_k12
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132275069
P12821
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CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1C[C@H](O)CO
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RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTD...
5W2U_6_k12
2
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753
P00805
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdHdHdHdLaPfNaIeTeIeLeAeTaGaGaTaIlAaGqGaTvKaSqNdYdTdVdGdKpVdGrVvEvNrLnVcNsArVqPvQvLlKvDvIhAhNnVyKdGyEdQyVqVhNhIdGaScQvDpMdNdDfNvVsWlLlTsLvAqKqKvIcNqTvDcClDvKvTgDqGfFyVeIyTeHhGhTqDpTcMqElElTsAqYlFlLsDfLaTaVrKqCrDqKaPeVyVeMyVeGyAwMlRdPhSnTnSdMpSpArDqGrPnFvNqLvYsNlAsVsVlTlArArDdKpAvSnAtNpRqGgVhLwVyVgMfNdDqTfVtLaDhGsRqDqVw...
HHHHLPNITILATGGTIAGGTKSNYTVGKVGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQ...
6NXB_2_k12
0
-4.2
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444655
P47811
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
IdVaGqGfYdTfCcGdAfNlTpVqPqYqQwVkSfLkNdSqGpYhHgFfCeGiGwSgLaIaNfSqQwWkVtVkSfAfAqHvCpYdKdSpGwIiQwViRwLgGrEdDfNqIqNvVdVdEdGdNrEiQdFtIfStAwSpKdSkIaVqHpPpSpYqNdSvNvTlLrNdNsDgImMiLmItKtLtKpSdAtAhSdLdNdSsRsVhAdSgIfSaLaPdTpSdCaAdSdAfGfTfQkCwLkIaSkGfWqGaNaThKdSlSpGdTgSdYtPdDrVgLmKtCiLdKiAkPtIwLhSdDpSvSlCvKcSvAlYpPpGpQrIdTdSpNqMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
2BLW_1_k12
2
-5.9
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s450
P16932
[CH1][=CH1][CH0][=CH0][NH0][Branch2][Ring2][Ring2][CH1][Branch2][Ring1][=Branch1][SH0][CH2][CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring1][#Branch2][H][NH0][=CH0][Ring2][Ring1][Ring1][CH1][=CH1][Ring2][Ring1][#Branch1][NH0][Branch1][C][H][CH1][Branch1][C][CH3][...
CC1NC2=c3ccccc3=NC(SCC3Nc4ccccc4N3)N2N1
WdQvGcLlMlQpFdTdLdPdVvRvLcCvKvEvIlElLdFlHqFdDqIcGvPvFpEvNvMcWlPlGnIsFlVvYvMlVcHcRvSqClGnTpSpCqFfEdLsEqKlLsCsRvFlIsMvSvVqKqKvNqYaRdRpVaPlYaHlNhWqKsHlAlVsTqVlAlHsCnMvYsAnIlLcQvNlNvHvTvLlFdTdDsLlElRnKvGlLlLsIvAlCsLnCqHlDqLgDnHpRpGlFdSdNlSvYvLcQcKvFvDvHpPvLqAcAvLvYpSvTpSlTsMrElQqHvHsFlSvQvTsVvSvIsLcQpLdEvGsHnNvIrFcSpTpLdSd...
WQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE
2Y0J_1_k12
1
-8.9
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753
Q47746
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5ZHF_2_k12
0
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5232593
Q3Z267
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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TLRSVCVFCGASPGASPVYQEAAVALGRHLAERGLTLVYGGGAVGLMGTVADAALAAGGEVIGIIPQSLQEAEIGHKGLTRLEVVDGMHARKARMAELADAFIALPGGLGTLEELFEVWTWGQLGYHAKPLGLLEVNGFYDPLLTFLDHLVDERFVRAEHRGMLQRGASPEALLDALAAWTPSVA
5ZBJ_1_k12
0
-1.9
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8117
Q5R651
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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QLLEESGPGLVQPSQSLSITCTVSGFSLTSYGVHWVRQSPGKGLEWLGVIWSGGSTDYNAAFISRLSISKDNSKSQVFFKMNSLQADDTAIYYCARNRGYSYAMDSWGQGTSVTVSSAKTTPPSVYPLAPGSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDELVMTQSPLSLPVSLGDQASISCRSSQSLVHSSGNTYLHWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLTISRVEAEDLGVYYCFQSSHVPLTFGAGTK...
2D03_3_k12
0
-3.3
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s194
Q8DIQ1
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6DCF_1_k12
1
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s692
P02945
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8SZN_1_k12
1
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s872
Q5HHS1
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8SWP_2_k12
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19893137
P28482
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CCOCCOCCOCCOCCOCCOCCOCC
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3ODK_2_k12
0
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s691
P01877
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4DL9_2_k12
1
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447315
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1Q1K_1_k12
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s520
P00338
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4A3J_1_k12
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753
P00163
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1S36_2_k12
0
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22278154
P0AES2
[OH0][Branch1][#Branch2][CH2][CH2][OH0][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCCCCCOCCOCCOCCOCCO
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IKDSKASIELRNFYFNRDFRSQSKAEEWAQGFLLRYESGYTEGTIGFGVDAIGLLGVKLDSQDDYGEAGITAKLRASKSTLKIGTLTPKLPVIMPNDSRLLPQTFQGGALNSMEIDGLTLDAGRLKKVNQRDSDNEDMTITGGGKRQIVVRSGLTSDKFDFAGGSYKWTDNLSTSYHYGKLDNFYKQHYLGLVHTLPIADKQSLKSDIRWARSTDDGSSNVDNKALNAMFTYSLGYHAFGVGYQKMSGDTGFAYINGADPYLVNFIQIGDFANKDEKSWQARYDYNFAGVGIPGLTFMTRYVKGDNIDLLTTSGEGKEWE...
3T24_1_k12
0
-4
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984
P07738
[CH2][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC=O
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QARGLGTARLQLVEFSAFVEPPDAVDSYQRHLFVHISQHAPPLESVDVRQIYDKFPEKKGGLRELYDRGPPHAFFLVKFWADLNWSGGFYGVSSQYESLEHMTLTCSSKVCSFGKQVVEKVETERAQLEDGRFVYRLLRSPMCEYLVNFLHKLRQLPERYMMNSVLENFTILQVVTNRDTQELLLCTAYVFEVSTSERGAQHHIYRLVRD
6S64_1_k12
2
-6.3
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174
Q9P999
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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90655273
O82413
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8HOD_2_k12
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12374
P10335
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
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6ZM2_7_k12
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62551
A7LXT7
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OCCOCCOCCOCCOCCO
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6HAA_7_k12
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445184
338829
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3MW3_2_k12
0
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s592
P07617
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CN1CN([C@@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(O)O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)N2
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1AV6_1_k12
1
-7.2
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753
P71411
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2NQN_1_k12
0
-3.2
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753
Q40287
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8J2V_1_k12
0
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s868
Q95460
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CC1=CNC2=C(N1)C(N)NC(N)N2
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5U17_1_k12
2
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s677
Q939D2
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CCC=CC[C@@H]1O[C@H]1CCCCCCCCCCC(=O)O
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4H6B_2_k12
1
-7.8
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1005
P07711
[CH0][=Branch1][C][=CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
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1RZM_1_k12
2
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444205
P06737
[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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5E30_1_k12
0
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753
P06804
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5NP4_1_k12
0
-3.3
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s583
Q8NK89
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NC(=[NH2+])c1ccc2c(c1)NC(c1ccc(C3Nc4ccc(C(N)=[NH2+])cc4N3)[se]1)N2
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KIRLYQFLLDLLRSGDMKDSIWWVDKDKGTFQFSSKHKEALAHRWGIQKGNRKKMTYQKMARALRNYGKTGEVKKVKKKLTYQFSGEVLGR
8UFF_1_k12
2
-6.1
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444299
P12915
[CH2][Branch2][Ring1][Ring1][CH1][=CH1][C@@H1][Branch1][N][C@@H1][Branch1][Ring2][CH2][OH0][H][NH0][Branch1][C][H][H][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC=C[C@H](O)[C@H](N)CO
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QVIKSAVRSTVENTVQSTHSITTEATPALQAAETGATSNASDESMIETRNVVNTHGVAETSLEAFYGRAGLVAMFSTDGGIYRWYINFGEYVQLRAKLELLTYARFDMEFTIVAQVVNAQSKVQDFNVDYQVMFVPPGASVPENQDSYQWQSSCNPSVISNTGLPPARVSVPFMSSANAYSFSYDGYTQFGDASGSSYGIVPSNYLGMLVVRTCEDLDGTRLRVRVYAKPKHVKGWIPRSPRMTPYKSRYTGVYTDTTKFCANRARITTAGIPTLYTPGSGQFLTTDDFQTPCMLPKFQPTPVIDIPGEVKNFLEVVQVE...
5OSN_1_k12
1
-7.2
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s706
P36837
[CH0][=Branch1][C][=OH0][C@H1][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][C@@][Branch1][C][CH3][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][CH2][CH2][Ring2][Ring1][=Branch1]
COC(=O)[C@@]1(C)CCC(=O)[C@H](C(=O)OCc2ccccc2)C1
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8PT1_2_k12
2
-5.5
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s856
P05889
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8FIU_2_k12
1
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679
P18895
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4YRE_2_k12
0
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753
P07097
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3EOZ_1_k12
0
-4
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679
P45568
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5S7I_3_k12
0
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174
Q736M3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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176
P18031
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5KCX_2_k12
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753
P28482
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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9GN7_1_k12
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657107
P02945
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1XJI_5_k12
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311
Q04609
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3FXM_1_k12
2
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s627
P00782
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CCNC(=O)c1ccc(C(=O)NCCC2CCN(C3NCNc4cc(C(N)=O)sc43)CC2)s1
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4JSR_1_k12
1
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867
Q6P988
[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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STQYPVVDHEFDAVVVGAGGAGLRAAFGLSEAGFNTACVTKLFPTRSHTVAAQGGINAALGNMEEDNWRWHFYDTVKGSDWLGDQDAIHYMTEQAPASVVELENYGMPFSRTEDGKIYQRAFGGQSLKFGKGGQAHRCCCVADRTGHSLLHTLYGRSLRYDTSYFVEYFALDLLMENGECRGVIALCIEDGSIHRIRARNTVVATGGYGRTYFSCTSAHTSTGDGTAMVTRAGLPCQDLEFVQFHPTGIYGAGCLITEGCRGEGGILINSQGERFMERYAPVAKDLASRDVVSRSMTLEIREGRGCGPEKDHVYLQLHHL...
3AE2_3_k12
2
-5.1
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753
Q9I0I4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4G5A_1_k12
0
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176
Q4L751
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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ARYTNILVPVDSSDAAQAAFTEAVNIAQRHQANLTALYVVDDSAYHTPALDPVLSELLDAEAAHAKDAMRQRQQFVATTSAPNLKTEISYGIPKHTIEDYAKQHPEIDLIVLGATGTNSPHRVAVGSTTSYVVDHAPCNVIVIRARYTNILVPVDSSDAAQAAFTEAVNIAQRHQANLTALYVVDDSAYHTPALDPVLSELLDAEAAHAKDAMRQRQQFVATTSAPNLKTEISYGIPKHTIEDYAKQHPEIDLIVLGATGTNSPHRVAVGSTTSYVVDHAPCNVIVIR
3S3T_2_k12
0
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s448
P42556
[NH0][Branch1][C][H][NH0][Branch1][C][CH3][C@H1][Branch1][C][CH3][CH0][=CH0][Ring1][Branch2][CH2][SH0][CH2][CH1][NH0][Branch1][C][H][NH0][Branch1][C][CH3][CH0][=Branch1][Ring2][=CH1][Ring1][#Branch1][CH2][SH0][CH0][=CH1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=Branch1][Ring2][=CH1][Ring1][#Branch2][OH0]...
C[C@@H]1C2=C(CSCC3C=C(CSc4cc(c5ccccc5c4)OCCCc4c(C(=O)O)n(C)c5c2c(Cl)ccc45)N(C)N3)NN1C
GdPdLdGlSvEvDdDlLlYlRlQlSqLlEvIlIlSlRqYlLlRvEcQlAqTvGvSdKhDdSpKdPaLdGpErApGgAvAlGsRvRlAlLnEvTlLlRvRvVlGlDvGvVcQcRvNvHcEvTvAvFlQvGvMvLcRvKvLlDpIdKqNaElDvDsVlKvSvLvSlRvVvMlIlHvVvFlSlDpGdVdTdNdWlGnRsIlVsTvLlIsSsFsGlAsFvVvAsKnHvLcKsTvIsNvQnEnSvCcIsEsPvLnAsEsSsIsTsDcVsLcVcRvTrKcRvDvWvLcVvKvQcRvGhWsDnGnFsVsEvFvFsHpVd
GPLGSEDDLYRQSLEIISRYLREQATGSKDSKPLGEAGAAGRRALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
6FS0_1_k12
1
-16
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18609349
391858
[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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GQKLKDWHDKEAIRRDAQRVGNGEQGRPYPMTDAERVDQAYRENGFNIYVSDKISLNRSLPDIRHPNCNSKRYLETLPNTSIIIPFHNEGWSSLLRTVHSVLNRSPPELVAEIVLVDDFSDREHLKKPLEDYMALFPSVRILRTKKREGLIRTRMLGASVATGDVITFLDSHCEANVNWLPPLLDRIARNRKTIVCPMIDVIDHDDFRYETQAGDAMRGAFDWEMYYKRIPIPPELQKADPSDPFESPVMAGGLFAVDRKWFWELGGYDPGLEIWGGEQYEISFKVWMCGGRMEDIPCSRVGHIYRKYVPYKVPAGVSLA...
2D7R_2_k12
0
-4.2
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s52
P06611
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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MKIRDLLKARRGPLFSFEFFPPKDPEGEEALFRTLEELKAFRPAFVSITYTRERSVAWAQRIQSLGLNPLAHLTVAGQSRKEVAEVLHRFVESGVENLLALRGDPPRGERVFRPHPEGFRYAAELVALIRERYGDRVSVGGAAYPEGHPESESLEADLRHFKAKVEAGLDFAITQLFFNNAHYFGFLERARRAGIGIPILPGIMPVTSYRQLRRFTEVCGASIPGPLLAKLERHQDDPKAVLEIGVEHAVRQVAELLEAGVEGVHFYTLNKSPATRMVLERLGLRPA
8EAC_1_k12
1
-11.7
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967
P56817
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][#Branch2][CH0][=Branch1][C][=OH0][OH0][H]
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4ZMG_3_k12
1
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8200
A5IKR2
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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EVKLEESGPELVKPGASMKMSCKASGYTFTSYIIHWLKQKPGQGLEWIGYINPYNDGSKYNEKFKGKATLTSDKSSSTAYMELSSLASEDSAVYYCTRNYGSDSLDYWGQGTTLTVSSAKTTPPSVYPLAPSMVTLGCLVKGYFPEPVTVTWNVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRD
5LGH_4_k12
0
-3.2
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753
P49058
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8A28_2_k12
0
-2.2
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s732
P0DOX5
[CH2][Branch1][N][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
C1=CNCC(CNc2ccccc2)=C1
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VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVY...
3FTV_2_k12
1
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90655273
P0DTC1
[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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4OBQ_2_k12
0
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174
P12044
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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APVVGIIMGSQSDWETMRHADALLTELEIPHETLIVTAHRTPDRLADYARTAAERGLNVIIAGAGGAAHLPGMCAAWTRLPVLGVPVESRALKGMDSLLSIVQMPGGVPVGTLAIGASGAKNAALLAASILALYNPALAARLETWRALQTASVPNSPISAPVVGIIMGSQSDWETMRHADALLTELEIPHETLIVTAHRTPDRLADYARTAAERGLNVIIAGAGGAAHLPGMCAAWTRLPVLGVPVESRALKGMDSLLSIVQMPGGVPVGTLAIGASGAKNAALLAASILALYNPALAARLETWRALQTASVPNSPIT
4ZC8_2_k12
0
-2.7
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s144
P68370
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGD...
4I50_3_k12
2
-5.1
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15600
P29274
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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6LPL_11_k12
0
-4
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444205
P05068
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7LFK_1_k12
0
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174
Q9H9B1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5TUZ_2_k12
0
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8172
P18891
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4I6S_1_k12
0
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s120
P26839
[C@@H1][Branch2][Ring1][O][NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][Branch2][Ring1][=N][NH0][Branch1][C][H][C@@H1][Branch...
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpThTqTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDcMqLqNpPnNpYsEvDvLsLqIvRpKdSdNqHvNrFmLwViQdAqGpNnVdQtLfRrVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDdTgAhNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCaYaNnGrSgPtSdGdViYgQmCwAgMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGSGFRKMAFPSGKVEGCMV...
7MB0_1_k12
1
-7.9
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679
Q9Y2J2
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
PdKdSwMdQwCaKwVeIqLeLlDvGrSdEiYdTiCdDiVdEdKqRqSaRaGqQlVvLvFlDvKvVvCcEvHvLlNvLhLdEpKsDpYqFkGfLkTwYdRqDeApEvNrQdKtNfWtLrDdPrAgKhEgIpKcKvQpVnRvSpGhAhWnHyFiSyFiNaVgKlFaYfPdPlDqPpAvQpLdSpEdDlIsTvRlYvYsLvClLsQrLlRqDcDcIfVlSvGvRvLfPdCdSdFlVlTlLlAlLlLlGlSlYlTvVcQcSlEpLvGnDaYdDdPcDvEqCdGdSlDqYdIdSdEpFdRrFrAhPvNdHdTdKsEvLsErDvKs...
PKSMQCKVILLDGSEYTCDVEKRSRGQVLFDKVCEHLNLLEKDYFGLTYRDAENQKNWLDPAKEIKKQVRSGAWHFSFNVKFYPPDPAQLSEDITRYYLCLQLRDDIVSGRLPCSFVTLALLGSYTVQSELGDYDPDECGSDYISEFRFAPNHTKELEDKVIELHKSHRGMTPAEAEMHFLENAKKLSMYGVDLHHAKDSEGVEIMLGVCASGLLIYRDRLRINRFAWPKVLKISYKRNNFYIKIRPGEFEQFESTIGFKLPNHRAAKRLWKVCVEHHTFFRLL
5RZK_2_k12
0
-2.4
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172502
Q5SJC8
[P@][=Branch1][C][=OH0][Branch2][Ring2][N][OH0][C@@H1][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][N][OH0][CH0][=Branch1][C][=CH2][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][#Branch1][Branch1][...
C=C(O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O)C(=O)O
FdMwRdVwEdRkVdLaLcKlDvYqTaTlLqGsVaGgGaPiAaEiLeWtTeVaEaTdRlEvEsLvKlRvAlTpEpAwPfYeRdVeLgGaNsGnSlNqLeLlVhLaDhEhGhVdPdEhRyVyIyRaLyAdGhEvFlQqTdYdDdLlKqGdWkVhGrAqGnThLwLlPcLvLvVlQvEvAcAlRvAvGqLkSdGdLcElGqLvLpGpIpPgAtQrVnGqGqAqVlKaMqNqAdGgTdRpFvGhEtMsAlDrAfLfEqAkVwEwVkFdHdDpGsAdFiHdViYdCgPsEvEvLfGcFdGdYhRrKhStHrLdPdPvGvGiIgVt...
FMRVERVLLKDYTTLGVGGPAELWTVETREELKRATEAPYRVLGNGSNLLVLDEGVPERVIRLAGEFQTYDLKGWVGAGTLLPLLVQEAARAGLSGLEGLLGIPAQVGGAVKMNAGTRFGEMADALEAVEVFHDGAFHVYCPEELGFGYRKSHLPPGGIVTRVRLKLKERPKEEILRRMAEVDRARKGQPKRKSAGCAFKNPPGQSAGRLIDERGLKGLRVGDAMISLEHGNFIVNLGQARAKDVLELVRRVQEELPLELEWEVWP
2GQU_1_k12
1
-9.6
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23727979
P49748
[CH2][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][SH0][CH2][CH2][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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3B96_1_k12
1
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1060
P30376
[CH0][=Branch1][C][=OH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][OH0][H]
CC(=O)C(=O)O
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8UFY_4_k12
0
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163325
P68873
[CH1][=Branch1][Branch1][=CH1][CH2][OH0][H][CH1][=OH0]
O=CC=CCO
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6KAI_1_k12
0
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753
P46849
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3TUX_2_k12
0
-2.8
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64960
P00396
[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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1H49_2_k12
2
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174
A4VNZ7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3PEI_1_k12
0
-2.1
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