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
s199
C4Z158
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][S][CH2][N+1][Branch1][C][H][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][#Branch2]
CC(=[NH+]CC1=C(O)C(C)NC=C1COP(=O)(O)O)C(=O)O
NdYaPdAfEaPpFdRdIdKpSdVaEdTdVfSdMaIdPdRlDvEvRlLvKvKqMcQvEvAqGlYlNfTlFlLsLgNdSpKnDnIfYrIaDeLqLaTaDqSfGlTpNfAdMfSdDpKvQlWvAvGlMlMvMvGfDqEqAdYqAfGdSgEpNlFlYvHlLlEfRvTlVcQcEvLqFqGvFfKdHdIkVfPkTaHfQfGqRlGlAqElNlLlLvSlQlLlAqIdKdPaGqQaYeVeAeGeNqMdYdFaTaTsTnRvYvHsQnEvKvNnGhAyVdFyVdDhIqVqRdDpEvAlHlDvAqGaLdNaIdAaFqKsGsDfIgDdLvKv...
NYPAEPFRIKSVETVSMIPRDERLKKMQEAGYNTFLLNSKDIYIDLLTDSGTNAMSDKQWAGMMMGDEAYAGSENFYHLERTVQELFGFKHIVPTHQGRGAENLLSQLAIKPGQYVAGNMYFTTTRYHQEKNGAVFVDIVRDEAHDAGLNIAFKGDIDLKKLQKLIDEKGAENIAYICLAVTVNLAGGQPVSMANMRAVRELTEAHGIKVFYDATRCVENAYFIKEQEQGFENKSIAEIVHEMFSYADGCTMSGKKDCLVNIGGFLCMNDDEMFSSAKELVVVYEGMPSYGGLAGRDMEAMAIGLREAMQYEYIEHRVKQ...
2YCT_1_k12
1
-9.7
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25263223
A0A0B4J2H0
[CH0][Branch2][Ring2][Branch1][NH0][Branch1][=Branch1][C@H1][CH2][CH2][Ring1][Ring1][C@H1][CH2][CH2][NH0][Branch2][Ring1][C][CH2][C@][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][CH2][CH2][Ring1][Branch2][CH2][CH2][Ring1][#C][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][P][C@@][Branch1][...
C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C(N)=O)CC3)CC2)cc1)C(F)(F)F
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QPLNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPSRKILEFLYSTSYQQPLNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSH...
3FRJ_1_k12
1
-9.7
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6503
P0DOX7
[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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ELVMTQTPLSLPVSLGDQASISCRSSQSLVHSNGNTYLHWYLQKPGQSPKFLIYKVSNRFSGVPDRFSGSGSGTDFILKISRVEAEDLGVYFCSQSTHFFPTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE
3O2V_1_k12
0
-3.1
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679
P19549
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7H7E_1_k12
0
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679
P08953
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7BM1_2_k12
0
-2.5
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s552
P19156
[NH0][CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Ring1][N][CH0][Branch1][O][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH1][Ring2][Ring1][Branch2]
CC1=C(CCN)N2C=CC=C(OCc3ccccc3)C2N1
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5YLV_4_k12
1
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444205
P06009
[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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8AM1_1_k12
0
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174
P16092
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4F63_1_k12
0
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176
P00720
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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AVKYYTLEEIQKHNNSKSTWLILHHKVYDLTKFLEEHPGGEEVLREQAGGDATENFEDVGHSTDARELSKTFIIGELHPDDRSKIAK
3X35_1_k12
0
-2.7
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s95
P14768
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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SMGWAAAREAAGRDMLAADLRCSLFASALQSYKRDSVLRPFPASYARGDCKDFEALLADASKLPNLKELLQSSGDNHKRAWDLVSWILSSKVLTIHSAGKAEFEKIQKLTGAPHTPVPAPDFLFEIEYFDPANAKFYETKGERDLIYAFHGSRLENFHSIIHNGLHCEGTYLTSDLSLALIYSPHGHGWQHSLLGPILSCVAVCEVIDHPDKYFVVTNNQLLRVKYLLVYSQK
6HXS_3_k12
2
-5.9
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s63
Q46E79
[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][=OH0][Branch1][C][OH1][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
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MKTICLVGGKLQGFEAAYLSKKAGMKVVLVDKNPQALIRNYADEFYCFDVIKEPEKLLELSKRVDAVLPVNENLACIEFLNSIKEKFSCPVLFDFEAYRISRDKKKSKDYFKSIGVPTPQDRPSKPPYFVKPPCESSSVGARIIYDDKDEPDTLVEEYVEGEVVSLEVVGDGSHFAVVKETLVHIDETYDCHMVTPLPANPLFRQISHDLAANLPLKGIMDVEAIFGPKGLRVIEIDARFPSQTPTVVYYSSGINLIELLFRAFTDGVEEIENKYCIYEHLMFGENGVLIPVGEQVLSMGSDYGKFYEEPGIEIFLCKGE...
4FFR_1_k12
1
-8.6
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s231
O26232
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][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][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2]...
CCCCCCCCCCCCCO[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]2O)O[C@@H]1S
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GSQKERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQPKKTG
4X3O_1_k12
1
-10.2
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92851
Q13432
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N[C@H](CS)C(=O)O
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PTHITIGIYFKPELMPIPMISVYETNQRALAVRAYAEKVGVPVIVDIKLARSLFKTHRRYDLVSLEEIDEVLRLLVWLEEVENAGKD
3C01_1_k12
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67874
Q8GTB6
[CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][N]
Oc1ccc(C(F)(F)F)cc1
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EFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISVDGSYMKPTHTHDPTHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPGGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSR...
1E8G_1_k12
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753
P9WQA9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GLLAEAMVDLGAIEHNVRVLREHAGHAQLMAVVKADGYGHGATRVAQTALGAGAAELGVATVDEALALRADGITAPVLAWLHPPGIDFGPALLADVQVAVSSLRQLDELLHAVRRTGRTATVTVKVDTGLNGVGPAQFPAMLTALRQAMAEDAVRLRGLMSHMVDSINDVQAQRFTAFLAQAREQGVRFEVAHLSNSSATMARPDLTFDLVRPGIAVYGLSPVPALGDMGLVPAMTVKCAVALVKSIRAGEGVSYGHTWIAPRDTNLALLPIGYADGVFRSLGGRLEVLINGRRCPGVGRICMNQFMVDLGPGPLDVAEG...
8AHW_1_k12
0
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5288845
P40161
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][H]
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3AIK_1_k12
0
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8200
Q64610
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4W79_3_k12
0
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753
P50097
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3V7W_3_k12
0
-3.2
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24871495
P18946
[CH2][Branch2][Ring1][P][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch1][O][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch1][Branch...
CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO[P@](=O)(O)OC[C@@H](COC(C)=O)OC(=O)CC)OC(=O)CCC
MdAdPdNdIpRqKcSpHpPpLpLsKvMcIvNpNcSqLaIwDqLpPwAaPfSlNfIaSdAlWlWvNlFlGlSvLvLlAvVvClLlMvTlQlIlLvTlGvLvLvLlAvMvHqYaTdAqDaTlSvLcAlFqSvSsVlAvHcTlCcRvNpVdQdYcGsWvLvIsRvNlLcHnAvNlGsAlSvFlFnFvIvCsIlFvLsHnIvGlRvGcLlYqYqGvSvYcLlYlKvEvTlWqNvTlGsVlIvLlLvLvTlLsMvAlTlAvFlVlGvYlVlLrPsWqGfQaMlSsFfWvGvAcTqVvIvTlNvLlFqScAlIpPpYpIvGrHvTv...
MAPNIRKSHPLLKMINNSLIDLPAPSNISAWWNFGSLLAVCLMTQILTGLLLAMHYTADTSLAFSSVAHTCRNVQYGWLIRNLHANGASFFFICIFLHIGRGLYYGSYLYKETWNTGVILLLTLMATAFVGYVLPWGQMSFWGATVITNLFSAIPYIGHTLVEWAWGGFSVDNPTLTRFFALHFLLPFAIAGITIIHLTFLHESGSNNPLGISSDSDKIPFHPYYSFKDILGLTLMLTPFLTLALFSPNLLGDPENFTPANPLVTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAASVLILFLIPFLHKSKQRTMTFRP...
3H1K_1_k12
2
-6.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
879957
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdMpRaTfPlYlQrIlVvAvDqHlYvAvAcSvDqRvHvDnPlAcAsMnMcAvDqIaAdPqAqIaEwWeTaEeMdApGlFaPpClAgGdTtYdRrShAsDvEcIcVvRvNsVpFvRvRvLcGvEvEfWwDdGpYwTdFwKdLwDdAdLwHaDpApGgDqTkViIkGtVkGtRkYtSwGtTaYgRvRvTqGrKfSiFfEmCwRiVkAmHwViWwRgVdDdApGrKhItVrHyFiEyQiFdTiDdTsLvLrVvAvQvAnMvQdPd
MMRTPYQIVADHYAASDRHDPAAMMADIAPAIEWTEMAGFPCAGTYRSADEIVRNVFRRLGEEWDGYTFKLDALHDAGDTVIGVGRYSGTYRRTGKSFECRVAHVWRVDAGKIVHFEQFTDTLLVAQAMQP
3EC9_2_k12
0
-3.9
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0]
753
Q6EDY6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdLqSkAaWkVaGdYqSqVqLqGqAfVeLaDePlTsGhKdIgVpEdRgFlTdPdErVpAdPpIdSiEdEiRdVdIlDqVdAfPaPdSdYpAvSqRfVdGdVqRfEaPwLfIdTqGlVqRlAlIcDcGqLqLaTtCdGtVfGqQfReMeGeIeFeAeSaApGlCqGcKpTvMvLvMvHlMsLsIvEqQrTtEdAwDqVaFeVeIeGqLaIaGqEaRaGpRvEvVvTvEvFvVsDvMsLlRsApShHpKcKsErKrCyVgLyVyFyAdThSvDpFdPaSlVvDsRrClNsAsAlQsLvAsTlTvVnAlEvYnFvRqDvQvGl...
ALSAWVGYSVLGAVLDPTGKIVERFTPEVAPISEERVIDVAPPSYASRVGVREPLITGVRAIDGLLTCGVGQRMGIFASAGCGKTMLMHMLIEQTEADVFVIGLIGERGREVTEFVDMLRASHKKEKCVLVFATSDFPSVDRCNAAQLATTVAEYFRDQGKRVVLFIDSMTRYARALRDVALASGERPARRGYPASVFDNLPRLLERPGATSEGSITAFYTVLLESEEEADPMADEIRSILDGHLYLSRKLAGQGHYPAIDVLKSVSRVFGQVTTPTHAEQASAVRKLMTRLEELQLFIDLGEYRPGENIDNDRAMQMRD...
6RAE_1_k12
0
-3.1
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867
Q33862
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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4YTN_2_k12
2
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s161
P28822
[CH1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][N][CH2][CH2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][=N][H]
NC(=O)CC[C@H](N)[C@H]1NC(Cc2ccc(O)cc2)C(=O)N1CC=O
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4B30_1_k12
1
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767
Q8IE47
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2WA5_1_k12
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s668
P18031
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ERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQSALPKKG
8QT3_2_k12
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679
P15207
[OH0][=S@][Branch1][C][CH3][CH3]
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5FZC_3_k12
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176
P06276
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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VSYSLCTAAFTFTKIPAETLHGTVTVEVQYAGTDGPCKVPAQMAVDMQTLTPVGRLITANPVITESTENSKMMLELDPPFGDSYIVIGVGEKKITHHWHRSMDIVMSQSPSSLAVSVGEKITMSCKSSQSLLYSNNEKNYLAWYQQKPGQSPKLLIYWASARDSGVPDRFTGSGSGTDFTLTISSVKAEDLAVFYCQQYYSYPYTFGGGTKLEIKGQVQLQQPGAELLKPGASVKLSCKASGYSFSNYWMHWVKQRPGQGPEWIGMIHPNSGNTKYNEKFKNKATLTVDKSSSMVYMQLSSLTSEDSAVFYCARLGNDMD...
5KVE_2_k12
0
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6603822
B9VUU3
[CH2][Branch2][Ring1][Ring1][CH2][CH2][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]
CCCCCCCCCCCCCCC[C@H](O)[C@H](N)CO
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GDRVADVIESSIGDSVSRALTHALPAPTGQNTQVSSHRLDTGKVPALQAAEIGASSNASDESMIETRCVLNSHSTAETTLDSFFSRAGLVGEIDLPLEGTTNPNGYANWDIDITGYAQMRRKVELFTYMRFDAEFTFVACTPTGEVVPQLLQYMFVPPGAPKPDSRESLAWQTATNPSVFVKLSDPPAQVSVPFMSPASAYQWFYDGYPTFGEHKQEKDLEYGACPNNMMGTFSVRTVGTSKSKYPLVVRIYMRMKHVRAWIPRPMRNQNYLFKANPNYAGNSIKPTGASRTAITTLGFPTELKPGTNQFLTTDDGVSAP...
4N53_1_k12
1
-7.5
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s124
Q9S7N2
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch1][=C][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch2][OH0][C@@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H...
CCCCCCCCCCCCO[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
RdPpMfPqIkKwVwEaNqVfSwFaIwYpNpEpGpTdPpYnAtThVtAqLaKgDgIaNtFdSgIhDhDwElEfFaVeGeIeIeGfHdTdGsSlGrKpSvTvLvIvQcQcLqNlGvLvLdKaPtSpKdGtKfImYaIgNvGnIdDgIcTnDdKpKvVhSdLsKlDnIsRlKlQaVeGfLeVqFeQpYlPlElYvQpLqFdEdEqTaVlFlKvDsIlAlFvGnPvSvNvLsGpLdSdEpEvElVsKnEvRlVsYvEvAlMcEvIlVlGdIdSdKpEvLrArDgKpSgPlFvEpLdSdGsGlQvKsRlRsVsAsIvAsGsIsLc...
RPMPIKVENVSFIYNEGTPYATVALKDINFSIDDEEFVGIIGHTGSGKSTLIQQLNGLLKPSKGKIYINGIDITDKKVSLKDIRKQVGLVFQYPEYQLFEETVFKDIAFGPSNLGLSEEEVKERVYEAMEIVGISKELADKSPFELSGGQKRRVAIAGILAMRPKILILDEPTAGLDPKGKQEILNKIKEIHDKYKMITILVSHNMEDIARIADKIIVMNRGKIELIGTPREVFREAERLEKIGLSVPQITSLARELRKRGVPIPPDVLTIEEAKEHILRYLRGTMPIKVENVSFIYNEGTPYATVALKDINFSIDDEEF...
4MKI_1_k12
1
-7.6
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8761
P56081
[NH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
O=C(O)CN(CCO)CCO
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6YH8_1_k12
0
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s808
A7LXU3
[CH1][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=CH1][Ring2][Ring1][Branch1]
CNC1=CC(N2CCN(C)CC2)NC(N)N1
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6JVK_1_k12
2
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174
Q5R5H1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFHY...
6WKB_4_k12
0
-2.8
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s673
Q78EG7
[CH0][Branch2][Ring1][=Branch2][CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][=CH1][CH1][=CH0][Branch1][Branch1][OH0][CH1][=CH1][CH3][CH0][Branch2][Ring1][P][CH2][NH0][Branch2][Ring1][O][CH0][=Branch1][C][=OH0][CH0][=CH1...
CC=COc1ccc(C(=O)NS(=O)(=O)c2ccccc2)cc1CNC(=O)c1ccc(C2NC=CCN2)cc1
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ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKKSPFVIYDMNSLMMGEDKIKFKHKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIY
3WMH_1_k12
1
-11.5
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11715371
P22629
[CH2][Branch1][#Branch2][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)CCCO
EdAvGqIpTaGaTwWkYaNkQpLlGgSkTiFwIhVwTdAqGdAlDvGfAkLiTwGgTwYiEaSdApVdGdNqAaEdSdRiYfViLkTiGwRgYwDdSnApPdAdTpDpGqSdGfTiAwLiGkWmTkVtAqWrKdNdNpYpRdNhAqHqSkAmTkTmWwStGfQtYwVrGdGdApEwAtRkItNkTtQkWmLkLiTaShGdTdTdEvAvNcArWvKvSgTiLdViGdHiDiTiFiTtKgVdKd
EAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVK
6AVK_2_k12
2
-6.1
[0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
15906
Q858F5
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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5EH9_2_k12
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445395
Q02127
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4JS3_1_k12
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168300879
P00431
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O=c1cc(O)ccn1Cc1ccc(Cl)cc1
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7FYE_1_k12
1
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92209620
Q9L1E4
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Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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4KY5_1_k12
1
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79015
P15090
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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7FXW_1_k12
0
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s752
P11838
[CH0][Branch1][=N][OH0][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][=CH1][CH1][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][H][OH0][Ring1][P]
CNCc1ccc(OC2=CC=CNC2)o1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5MB0_5_k12
2
-5.9
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s609
Q9KD67
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1I10_1_k12
1
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7156966
P06010
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CCCC[C@H](O)[C@H](O)CO
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2I5N_1_k12
0
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174
P29317
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8BK0_1_k12
0
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s763
Q9Y233
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5SIN_1_k12
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679
Q92974
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7G95_2_k12
0
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s821
O77676
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6STH_1_k12
1
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174
Q15119
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5MAJ_1_k12
0
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444205
Q42578
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4A5G_1_k12
0
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s651
129845
[C@@H1][Branch1][S][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][C][ClH0][CH1][=CH1][Ring1][Branch2]
Clc1cccc(N[C@H](Cc2ccccc2)C2=CNC(Cl)C=C2)c1
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LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQKGEENELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFLIYGNY...
8R5Q_2_k12
1
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174
Q5SHF5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8A1P_2_k12
0
-2.4
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14656370
P97438
[C@@H1][Branch1][=Branch2][OH0][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][#Branch1]
CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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KWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGIIPLGASSNQVSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDKIRIISTIIFILFGCVLFVALPAVIFGWSALDAIYFVVITLTTIGFGDYVAGGSKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANVTS
6W7B_4_k12
0
-3.7
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P03372
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P0DOX4
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131953484
P40110
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5XAF_1_k12
1
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67412175
Q0PA35
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CCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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1LZI_2_k12
0
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444205
E1V7V7
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6QPR_1_k12
0
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4369116
P39333
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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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3RQP_4_k12
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753
Q5HHM4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FNO_1_k12
0
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445184
P42159
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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8QPX_2_k12
0
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90263
P0DOX5
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCO
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6W9G_5_k12
0
-2.5
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753
A0A2U7QU15
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7WHE_2_k12
0
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753
Q3URE9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7M86_1_k12
0
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753
P29473
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI
4KMK_2_k12
0
-3.4
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753
Q93ZN9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdYdKdTdKpVdSdRdNdSvNlMvSvKqLdQdAdGdYqLqFvPvEvIvAvRvRvRlSvAvHlLcLvKvYpPvDpAdQpVfIaSeLqGaIpGqDaTfTdEdPdIfPdEpVlIlTvSvAlMlAvKvKlAvHvElLcSpTdIpEvGrYnSdGdYfGdAqElQqGaAdKlPlLlRlAqAlIcAcKcTvFqYpGnGpLlGpIfGdDsDlDqVkFrVkSwDqGaAlKlCvDvIlSlRlLvQlVvMlFvGaSqNdVwTaIeAeVeQeDvPqSaYdPcAsYnVvDsSsSnVsIvMrGnQvTfGaQhFqNdTvDvVlQrKdYtGhNrIy...
EYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFY...
2Z20_2_k12
0
-3.3
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753
P30387
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
FdPdRwVwKaNqWqEvVvGgSdIiTaYdDfTpLlSqAvQfAfQdQdDdGfPqCdTdPpRvRdCdLpGlSpLdVpFaPrPqEpQvLlLlSvQlAlRlDvFlIlNqQvYvYcSvSvIvKvRnSpGpShQdAvHsEvQvRvLnQvEvVqEvAvEcVcAvApTpGvTgYdQdLdRdEpSvEsLvVvFvGqAqKlQvAqWlRqNfAePqRlCdVlGqRnIlQcWsGvKfLeQaVeFaDeAqRqDvCdRaSdAlQvEsMvFvTvYvIvClNvHqIlKqYqAqTpNvRlGqNaLgRgSkAyIkTyVfFyPhQwRdCdPpGpRkGfDa...
FPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAV...
7TSM_1_k12
0
-1.9
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6503
Q6P9V9
[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
NdWdYqNaDpTdYpPpLlSdPdPwQdRdTdPpAfGaIiRkYfRkIkAkVfIkAfDqLqDwTqEvSqRdAdQpEdEpNlTkWgFkSiYwLiKwKiGwYmLwTgLqSgDpSvGrDqKaViAdViEdWtDdKpDdHiGaVmLaEmSdHsLdAfEaKpGsRtGwMpErLwSaDaLwIdVdFaNsGsKfLiYwStVaDiDqRfTqGqVfViYfQtIcEdGrSnKyAtVhPtWqVeIfLaScDwGaDqGrTpVhEpKtGgFhKrAwEqWeLwAeVdKdDpEqRkLiYkVtGaGaLfGqKqEaWdTdTpTlTaGfDhVgVdNgErNr...
NWYNDTYPLSPPQRTPAGIRYRIAVIADLDTESRAQEENTWFSYLKKGYLTLSDSGDKVAVEWDKDHGVLESHLAEKGRGMELSDLIVFNGKLYSVDDRTGVVYQIEGSKAVPWVILSDGDGTVEKGFKAEWLAVKDERLYVGGLGKEWTTTTGDVVNENPEWVKVVGYKGSVDHENWVSNYNALRAAAGIQPPGYLIHESACWSDTLQRWFFLPRRASQERYSEKDDERKGANLLLSASPDFGDIAVSHVGAVVPTHGFSSFKFIPNTDDQIIVALKSEEDSGRVASYIMAFTLDGRFLLPETKIGSVKYEGIEFIYND...
1S18_2_k12
0
-4.4
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4Y2H_3_k12
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445318
P9WNY5
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5OMG_1_k12
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174
P01854
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7A4T_2_k12
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162678589
Q6DCU6
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7W2G_1_k12
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844390
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8Q6C_3_k12
0
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5289452
P24555
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7NE7_2_k12
1
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8019
O16098
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][CH3]
COCCO
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3HRG_2_k12
0
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753
Q32E34
[CH2][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
OCC(O)CO
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6HIU_1_k12
0
-3.9
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28557
P31947
[CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][Ring2][Ring1][C]
C1COCCOCCOCCOCCOCCO1
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6BTY_1_k12
2
-5.2
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702
P06608
[CH2][Branch1][C][CH3][OH0][H]
CCO
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KLPNIVILATGGTIAGSAATGTQTTGYKAGALGVDTLINAVPEVKKLANVKGEQFSNMASENMTGDVVLKLSQRVNELLARDDVDGVVITHGTDTVEESAYFLHLTVKSDKPVVFVAAMRPATAISADGPMNLLEAVRVAGDKQSRGRGVMVVINDRIGSARYITKTNASTLDTFRANEEGYLGVIIGNRIYYQNRIDKLHTTRSVFDVRGLTSLPKVDILYGYQDDPEYLYDAAIQHGVKGIVYAGMGAGSVSVRGIAGMRKALEKGVVVMRSTRTGNGIVPPDEELPGLVSDSLNPAHARILLMLALTRTSDPKVIQE...
1O7J_1_k12
0
-2
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s486
P31947
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
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4CM5_2_k12
1
-11.7
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s790
P19549
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH2][CH2][Ring2][Ring1][C]
O=CCN1CCN(CCS(O)(O)O)CC1
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4DKU_1_k12
0
-4.9
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64960
Q12718
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s256
P04642
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2IM0_2_k12
1
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s143
Q44467
[CH0][=Branch1][C][=OH0][CH0][=CH0][Branch2][Ring1][Ring2][CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][NH0][Ring1][N][H][C@H1][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][NH0][Ring2][Ring1][=Branch2][H]
O=C1N[C@@H](c2ccc(O)cc2)C2=C1NNC2c1ccccc1
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PIVQNQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRFYKTLRAETLLVQNANPDCKTILKALGPGATLEEMMTACQ
4U0F_2_k12
1
-9.3
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8200
P00760
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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DADKLPHTKVTLVAPPQVHPHEQATKSGPKVVEFTMTIEEKKMVIDDKGTTLQAMTFNGSMPGPTLVVHEGDYVQLTLVNPATNAMPHNVDFHGATGALGGAKLTNVNPGEQATLRFKADRSGTFVYHCAPEGMVPWHVVSGMSGTLMVLPRDGLKDPQGKPLHYDRAYTIGEFDLYIPKGPDGKYKDYATLAESYGDTVQVMRTLTPSHIVFNGKVGALTGANALTAKVGETVLLIHSQANRDTRPHLIGGFGDWVWETGKFANPPQRDLETWFIRGGSAGAALYTFKQPGVYAYLNHNLIEAFELGAAGHIKVEGKWN...
2XXF_3_k12
0
-3.8
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162104
P29094
[OH0][Branch2][Ring1][Branch2][CH2][CH0][=Branch1][C][=OH0][C@H1][Branch1][=C][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][OH0][H][OH0][H][C@@H1][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]
O=C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO
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4H8U_4_k12
1
-8.3
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s783
P26281
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6AN4_1_k12
1
-10.6
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1567
P00720
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEMAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
196L_1_k12
0
-1.9
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174
P15005
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MQSVTQLGSHVSVSEGALVLLRCNYSSSVPPYLFWYVQYPNQGLQLLLKYTSAATLVKGINGFEAEFKKSETSFHLTKPSAHMSDAAEYFCAVSESPFGNEKLTFGTGTRLTIIPNIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQSKDSDVYITDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTFF
6FR7_1_k12
0
-2.4
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64689
P47929
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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6QYL_2_k12
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s371
O60885
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NC1=CC(N2C=CNC2)=C2C(F)=CC=C(O)C2N1
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6LG8_1_k12
2
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185698
P29473
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OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
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4OIT_2_k12
0
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P26602
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P08069
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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