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
1110
Q10663
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
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IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK
4FUJ_1_k12
0
-4.3
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174
P39045
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4NV4_3_k12
0
-1.9
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444205
P00734
[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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1D3T_1_k12
0
-4
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s764
P04181
[CH1][=CH0][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][S][CH1][=CH0][Ring1][Branch2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][=Branch2][Ring1][Ring1][=CH1][CH0][Branch1][N][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][=CH1][Ring1][#C][CH2]...
Oc1c2cc(S(O)(O)O)cc1Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)C2
AdEdFaKdAaGaSaAlKvKlGlAvTvLcFcKvTvRaCpLvQqCqHeTaVqEdKdGvGdPdHgKrVvGhPaNhLqHaGpIlFaGqRaHfSfGpQpArEpGpYdSdYfTdDvAqNrIvKvKlNrVdLrWdDdElNvNvMvSlEvYcLqTlNaPvKcKvYsIrPpGpTgKdMdApFhGgGhLdKnKdEpKnDnRsNnDnLnIvTnYnLnKvKvAsTnEd
AEFKAGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGRHSGQAEGYSYTDANIKKNVLWDENNMSEYLTNPKKYIPGTKMAFGGLKKEKDRNDLITYLKKATE
6RSJ_1_k12
0
-4.9
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[0,0,0,0,0,1,1,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,1,0,0]
s734
Q63JF5
[C@H1][Branch1][Ring1][OH0][CH3][C@H1][Branch1][N][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][N][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][=N][CH2][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][OH0][Ring2][Ring1]...
CO[C@@H]1O[C@H](COS(O)(O)O)[C@@H](O)[C@H](OS(O)(O)O)[C@H]1OS(O)(O)O
GdSdPaVpDpIlCqTvAdKdPcRvDvIdPpMqNfPaMdCdIaYdRaSpKpIaPfEpApTdNdRpRlVlWlEvLvSlKlAlNlSqRqFlAvTlTvFlYlQlHlLvAcDvSpKdNdDqNqDdNkIwFkLfSfPsLlSqIvSlTlAlFlAvMlTlKcLsGqAfCdNdDvTlLvQvQlLsMcEvVnFsKvFvDrTvIgSdErKvTcSrDrQcIvHlFsFsFsAlKnLvNvCsRvLvYvRcKvAdNvKpSaSwKdLkVfSkAdNkRaLkFeGfDaKqSpLfTaFwNqEvTvYsQqDvIsScEcLrVsYvGvAgKgLhQhPhLdDh...
GSPVDICTAKPRDIPMNPMCIYRSKIPEATNRRVWELSKANSRFATTFYQHLADSKNDNDNIFLSPLSISTAFAMTKLGACNDTLQQLMEVFKFDTISEKTSDQIHFFFAKLNCRLYRKANKSSKLVSANRLFGDKSLTFNETYQDISELVYGAKLQPLDFKENAEQSRAAINKWVSNKTEGRITDVIPSEAINELTVLVLVNTIYFKGLWKSKFSPENTRKELFYKADGESCSASMMYQEGKFRYRRVAEGTQVLELPFKGDDITMVLILPKPEKSLAKVEKELTPEVLQEWLDELEEMMLVVHMPRFRIEDGFSLKEQ...
1AZX_2_k12
0
-4.9
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444205
Q64537
[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
VdPdQdKfPkKaVkSaLkNvPvPlWfNlReIeFaKqGqEdNkVmTkLiTfCiNdGcNvNqFpFvEnVpSwSfTkKwWkFaHfNqGhSdLtSdEpEhTrNdSrSmLdNiIaVgNsAhKdFqEsDrSfGgEwYmKwCmQgHtQpQdVdAdEiSyEdPiVdYtLhEgVyFdSdDdWaLwLaLwQtAkSsAdEqVeVdMeEfGfQaPkLiFkLiRfCtHaGgWpRvNsWaDwVwYaKfVkIfYkYdKfDqGpEhAtLdKdYtWdYrEgNgHdAmIdSiIdTrNgAdAdAqEsDpSwGgTkYmYwCmTwGtKaVgWpQrLhDiYd...
VPQKPKVSLNPPWNRIFKGENVTLTCNGNNFFEVSSTKWFHNGSLSEETNSSLNIVNAKFEDSGEYKCQHQQVAESEPVYLEVFSDWLLLQASAEVVMEGQPLFLRCHGWRNWDVYKVIYYKDGEALKYWYENHAISITNAAAEDSGTYYCTGKVWQLDYESEPLNITVIKAP
1F6A_3_k12
0
-4.3
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8172
Q01166
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5HX0_2_k12
0
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1478396
P42556
[CH1][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][NH0][Branch1][C][CH3][CH1][=CH0][Ring1][O][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][ClH0][=CH0][Ring1][#Branch1][ClH0]
Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(N)=O
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QTQQLHAAMADTFLEHMCRLDIDSPPITARNTGIICTIGPASRSVETLKEMIKSGMNVARLNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVEVGSKIYVDDGLISLQVKLVTEVENGGSLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKASDVHEVRKVLGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNRAGKPVICATQMLESMIKKPR...
5X1V_1_k12
1
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177
P63757
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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6YTU_2_k12
0
-1.7
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444205
A5U8S4
[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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HGFVSGIVADGKYYGGYLVNQYPYMSNPPDTIAWSTTATDLGFVDGTGYQSPDIICHRDAKNGKLTATVAAGSQIEFQWTTWPESHHGPLITYLAPCNGDCATVDKTTLKFVKIAAQGLIDGSNPPGVWADDEMIANNNTATVTIPASYAPGNYVLRHEIIALHSAGNLNGAQNYPQCFNIQITGGGSAQGSGTAGTSLYKNTDPGIKFDIYSDLSGGYPIPGPALFNHGFVSGIVADGKYYGGYLVNQYPYMSNPPDTIAWSTTATDLGFVDGTGYQSPDIICHRDAKNGKLTATVAAGSQIEFQWTTWPESHHGPLIT...
6HAQ_1_k12
0
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444205
P51570
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5T7N_1_k12
0
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s32
Q01063
[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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7LR4_1_k12
0
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57270128
415787
[NH0][Branch1][P][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][C@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][CH2][CH2][CH2][CH2][Ring1][#C]
O=C(NCC1CCCC1)N1CCCC1
GdDvDlRlElLvAqIlLlAvTqAvElNvLvLlEvDvRdPaLlAvDpIaSaVlDqDsLsAqKvGrAsGvIhShRsPvTvFsYcFvYnFpPvSgKvEvAvVsLlLvTvLvLvDvRvVlVlNvQqAlDvMvAvLlQvTvLpAvEvNpPdAdDpTdDdRdElNvMsWvRlTvGnIlNvVsFcFlEvTsFcGlSvHrKvAsVsTlRvAnGlQvAvAcRcAvTpSdVpEsVsAvEvLvWvSvTvFsMlQvKvWqIlAvYvTqAlAvVvIlDvAvEcRvDvRvGvAqAaPpRpTdLdPnAsHsEvLvAsTnAvLlNsLvMvNsEsRv...
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
5IOY_1_k12
2
-7
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446996
Q8ZRZ3
[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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LLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLS
5YC5_3_k12
0
-4.5
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12224369
P51857
[ClH0][CH0][=CH0][Branch1][#Branch1][OH0][C@H1][Branch1][C][CH3][CH3][CH1][=CH1][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][Ring1][=C]
CC(C)Oc1ccc(CN)cc1Cl
SdGaPwVaPfSdRaAdRpVpYlTgDcVpNvTvHpRdPdScEvYlWaDvYlEvSpHdVdVdEdWaGdNeQcDvDqYkQdLfVdRdKfLpGdRdGdKpYfSwEtVkFtEwAiIaNrInTvNpNrEaKiVkViVkKiIfLgKnPpVpKdKpKsKlIvKsRnElIvKsIlLlEvNlLcRaGpGaPqNqIaIwThLfApDhIwVhKaDyPpVvSvRrTtPtAmLtViFtEhHdVaNdNaTdDdFcKvQvLvYlQlTvLdTfDlYvDlIlRlFlYvMlYlEsIvLlKsAvLlDvYvCvHvSnMvGqIkMaHqRqDaVdKdPpHvNq...
SGPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEH...
5MOD_2_k12
2
-6.1
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4H2W_3_k12
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1567
O95271
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1C6H_1_k12
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s638
Q8TF76
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3P4T_1_k12
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2IYZ_1_k12
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P0DTC1
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AALKDQLIHNLLKEEHVPQNKITVVGVGAVGMACAISILMKDLADELALVDVMEDKLKGEMMDLQHGSLFLRTPKIVSGKDYSVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPHCKLLVVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHALSCHGWILGEHGDSSVPVWSGMNVAGVSLKTLHPELGTDADKEQWKQVHKQVVDSAYEVIKLKGYTTWAIGLSVADLAESIMKNLRRVHPISTMLKGLYGIKEDVFLSVPCVLGQNGISDVVKVTLTSEEEAHLKKSAD...
4I8X_1_k12
2
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753
P76015
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3PNK_1_k12
0
-3
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753
Q5RB23
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8BA2_1_k12
0
-2.8
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444205
B0YN54
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2E59_2_k12
0
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s989
P50613
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NC1=C2NCN([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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6A7X_4_k12
2
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8172
P28720
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5I06_4_k12
0
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753
Q58734
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6HUZ_2_k12
0
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1110
P95629
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
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8EIL_2_k12
0
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s677
P04050
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8BB2_3_k12
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C5D5K7
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4MLV_1_k12
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8172
P31206
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8T27_4_k12
0
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8117
P0A2K1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7LKL_1_k12
0
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284
P02945
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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3O6V_2_k12
0
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s856
P08039
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5OOK_2_k12
2
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131839650
Q9P2W7
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5X5M_2_k12
1
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s108
Q9U6Y8
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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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LLSDKNVAIIGGGPVGLTMAKLLQQNGIDVSVYERDNDREARIFGGTLDLHKGSGQEAMKKAGLLQTYYDLALPMGVNIADEKGNILSTKNVKPENRFDNPEINRNDLRAILLNSLENDTVIWDRKLVMLEPGKKKWTLTFENKPSETADLVILANGGMSKVRKFVTDTEVEETGTFNIQADIHQPEINCPGFFQLCNGNRLMASHQGNLLFANPNNNGALHFGISFKTPDEWQVDFQNRNSVVDFLLKEFSDWDERYKELIHTTLSFVGLATRIFPLEKPWKSKRPLPITMIGDAAHLMPPFAGQGVNSGLVDALILSD...
2Y6Q_2_k12
1
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174
O14965
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
4MC9_1_k12
0
-2.2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s232
P08709
[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][=CH1...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
HdMeIeLeVeTeGpScAlGhRdVlGnRvAvVlVvAvAvLcRvTvQvGvRhThVyReGyFeDeLcRdPdSnGpTpGpGhEhEyVdVnGdSaLlElDdGlQvAsLlSlDvArIqMpGpVhSqAeVyLeHyLpGdAaFdMdSdWqAdPpAvDcRlDvRvMrFlAsVrNlVqEvGsTlRlRsLsLvDvAsAnSqAvAnGnVhRaReFyVeFyAeSaSaGcElVqYlPpElNqRdPfEpFdLpPaVaTeEpDpHrPdLgCdPhNdSgPsYnGsLvTsKrLvLsGsEvEvLsVvRvFvHpQlRvSdGgAnMhEfTyVfIyLeRhFe...
HMILVTGSAGRVGRAVVAALRTQGRTVRGFDLRPSGTGGEEVVGSLEDGQALSDAIMGVSAVLHLGAFMSWAPADRDRMFAVNVEGTRRLLDAASAAGVRRFVFASSGEVYPENRPEFLPVTEDHPLCPNSPYGLTKLLGEELVRFHQRSGAMETVILRFSHTQDATELLDEDSFFSGPRFFLRPRIHQQQNFGNAAIAELLQSRDIGEPSHILARNENGRPFRMHITDTRDMVAGILLALDHPEAAGGTFNLGADEPADFAALLPKIAALTGLPIVTVDFPGDGVYYHTSNERIRNTLGFEAEWTMDRMLEEAATARRQ...
4IDG_1_k12
1
-10.8
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62551
O31680
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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TRTRGYVTTKDGIKWYYEQEGSGPDVVLIPDGLGECQMFDKPMSLIASNGFRVTTFDMPGMSRSSDAPPETYQDITGRKLAGYIITLLDTLDIKIASVWGCASGASTVLALCSDYPERVRNGMPHEVPTENPDILLHIHEVDPATISQEMAANSRAYSGNVEAWDALGPEVHARLHDNYPRWAYGYPRTIPPSAPVKTEDLHKVPIDWTVGASTPTKLFFENIVIAAREGINIGTLPGNHFPYVSHPEEFAKYVVETSRKYLK
5XO6_1_k12
0
-4.6
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5288834
Q05655
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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YELTQPSSVSGSLGQRVSVTCSGSSSNVGNGYVSWYQLIPGSAPRTIIYGDTSRASGVPERFSGSRSGNTATLTISSLQAEDEADFFCASPDDSSSNAVFGSGTTLTVLGQPKSPPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS
6OO0_1_k12
0
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s1036
P16442
[CH0][Branch2][Ring1][C][CH2][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][=CH1][CH0][Branch1][=C][CH0][=CH1][NH0][CH1][=CH1][CH1][=CH0][Ring1][Branch1][NH0][Ring1][Branch2][H][=CH1][CH1][=CH1][Ring2][Ring1][#Branch2]
O=C(NCc1cccc(-c2cn3cccc3[nH]2)c1)c1ccccc1
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6DAK_1_k12
1
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679
Q7Z2E3
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5SBY_2_k12
0
-1.6
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1531
P15291
[C@][Branch1][C][CH3][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
CC(N)(CO)CO
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KTNIEAYRDGLKLKTEEDFFACDRQYVCQNYAPVPVVISKGKGARVWDINGNEYYDFLAGVSSLSQGHCHPRVIAALCRQAERLTLTLRAFGNDVTGPACRFMAEMFGYDRVLLMNTGAEAGESALKIARKWAYEVKEIPPDSAKVILCNNNYWGRTITACSSSTTFDCYNNFGPFTPGFELIDYDDVGALEEALKDPNVAAFFVEPIQGEGGVNVPKPGYLKRAHELCRSKNVLLIVDEIQTGLCRTGRLLAADHDEVHPDILLLGKSLSAGVVPISAVMGRADVMDVLKPGTHGSTFGGNPLACAVAVEALTVLKDEK...
5DJ9_2_k12
0
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3776
Q04957
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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3WNS_1_k12
0
-2.3
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439357
P09546
[C@@H1][Branch1][Ring1][OH0][H][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][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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4A45_2_k12
0
-4.2
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284
Q22000
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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VTAITKVEREAVLVCELPSFDVTDVEFDLFRARESTDKPLDVAAAIAYRLLLGSGLPQKFGCSDEVLLNFILQCRKKYRNVPYHNFYHVVDVCQTIHTFLYRGNVYEKLTELECFVLLITALVHDLDHMGLNNSFYLKTESPLGILSSASGNTSVLEVHHCNLAVEILSDPESDVFDGLEGAERTLAFRSMIDCVLATDMAKHGSALEAFLASAADQSSDEAAFHRMTMEIILKAGDISNVTKPFDISRQWAMAVTEEFYRQGDMEKERGVEVLPMFDRSKNMELAKGQIGFIDFVAAPFFQKIVDACLQGMQWTVDRIK...
6RB6_4_k12
0
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Q6WY08
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OCCOCCO
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3WG3_6_k12
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753
P29476
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5NPZ_3_k12
0
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753
Q7YRU4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TLVLRYAARSDRGLVRANNEDSVYAGARLLALADGMGGHAAGEVASQLVIAALAHLDDDEPGGDLLAKLDAAVRAGNSAIAAQVEMEPDLEGMGTTLTAILFAGNRLGLVHIGDSRGYLLRDGELTQITKDDTFVQTLVDEGRITPEEAHLIMRALTGHEVEPTLTMREARAGDRYLLCSDGLSDPVSDETILEALQIPEVAESAHRLIELALRGGGPDNVTVVVADVVD
2CM1_1_k12
0
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446996
Q6EZC3
[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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7EE4_3_k12
0
-3.7
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57496888
Q76LV2
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CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OC[C@@H](O)CO
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
5X1B_5_k12
1
-7.4
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5288834
P97438
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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RLIHVSRCEMGTSTHRCWPRPCDTSSDEPISFWPPFENTPNVIVSFGMLDVDNSNNLRVNSSADDVTVGGFTLHYNSWYTTTVWNYKLIWIACDRLIHVSRCEMGTSTHRCWPRPCDTSSDEPISFWPPFENTPNVIVSFGMLDVDNSNNLRVNSSADDVTVGGFTLHYNSWYTTTVWNYKLIWIACD
3WMP_2_k12
2
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753
Q06124
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7PPL_1_k12
0
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s837
P00734
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C[C@@H](O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
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6EO6_1_k12
1
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90655273
Q9HY79
[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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ASSRAQVLALYRAMLRESKRFSAYNYRTYAVRRIRDAFRENKNVKDPVEIQTLVNKAKRDLGVIRRQVHIGQLYSTDKLIIENTIEERVKKIIGEQLGVKQEEVTNNASFVEDLGADSLDTVELVMALEEEFDTEIPDEEAEKITTVQAAIDYINGHQ
6WI2_7_k12
0
-3.9
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130215601
P04693
[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][H]
NC1=C2NCNC2NCN1
KdVaKeVeGeIeIeGeGeSpGlFpDqDdPlNpLlFdKqKfVdGdVwRdQwVdTaTdPlFqGgKtPaSqDdTiLwVtEwGhFdVlGpDpVhAtCyViVyLdPyRqHcGhKsGvHnLpIrPfPlSlErVgNqYlRlAnNnVlWvAvLcKvDvLvGpChTqHaIyLeAyTeAeCwGaSwLlQdEdDlLdVfPqGlDaFkVeVfLeNfQaFeMdDeKpTaWdGpRhEdNqTeFqYeGdSdKdPsDsShLdKhGfVdLfHdMfPdMpApErPlFaCqEvRvTlRlQvIlLlIvQvAlAcRvNvKvSvIaNaVeYdDeKvKvTpMd...
KVKVGIIGGSGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRQDLL
4L5C_1_k12
2
-6.6
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8146
P37472
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCO
EdRdKpYdGdFlDlTvLlQlLaHpAfGlQdFdVqDdRpEpTpKsSdRpAaVqPdIlYqQqTdTqSaYdIdFqEpTdPpEvEsAlAvDcLcFlAlLvKvKdAdGdNtIgYgTqRlIlGnNdPsTlTlDrVsLlEqKrRsIlAlAvLlDlGlGfVpGtAkVaAkTfSqSaGlQlAlAqIlTvYlAlIqLvNlIqAaRfSaGqDaEeVeVeAeAaSlTqLaYfGlGsTnYnTcLcFqAcHpTvLvRvKvLrGnIyThVyKhFyVfNnPlDvYdLlEvErFlElKvAvIdTdDlKrTyKaAeIyFeVyEeTcLqGrNvPaNlIg...
ERKYGFDTLQLHAGQFVDRETKSRAVPIYQTTSYIFETPEEAADLFALKKAGNIYTRIGNPTTDVLEKRIAALDGGVGAVATSSGQAAITYAILNIARSGDEVVAASTLYGGTYTLFAHTLRKLGITVKFVNPDYLEEFEKAITDKTKAIFVETLGNPNINIPDFEAIAEIAHKHGIPFIVDNTFATPYLFRPIEHGADIVVYSMTKFLGGHGTSIAGIVVDSGKFEWNEKFPDLIQPDPSYHGLIYTKEFGNAAYIAKLRLTLLRDIGACLSPFNSFLVLLGVETLSLRMQKHVDNAMKLAKFLNDHPKVEWVNYPALE...
8SF6_2_k12
0
-3.8
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6503
Q86W56
[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
SdNpRcAfLaReVeLaVeDeMpDdGpVaLfAfDpFlEpGvGlFlLvRvKvFlRcAvRvFcPvDpQdPdFaIaAdLlElDrRaRaGdFdWqVrSlEvQvYlGcRvLvRdPpGpLvSsEvKvAsIvSvIqWvElSdKpNpFsFlFlEpLtEdPtLfPpGlArVlEvAlVvKvEvMqAcSpLdQpNrTyDhVyFaIhCeTySePfIdKpMnFpKpYhCgPvYvEsKvYlAvWnVcEcKvYrFpGnPdDvFnLsEvQrIyVdLyTdRpDqKcTqVpVpSaAgDaLaLyIeDeDqRhPqDdIrTpGvTpGhApEhPpTdPrSnWy...
SNRALRVLVDMDGVLADFEGGFLRKFRARFPDQPFIALEDRRGFWVSEQYGRLRPGLSEKAISIWESKNFFFELEPLPGAVEAVKEMASLQNTDVFICTSPIKMFKYCPYEKYAWVEKYFGPDFLEQIVLTRDKTVVSADLLIDDRPDITGTGAEPTPSWEHVLFTACHNQHLQLQPPRRRLHSWADDWKAILDSKRP
4MUM_1_k12
2
-5
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8141
P02945
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
IdTvGvRdPlElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAsFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTvIsLvAlLlVnGvAlDsGnIlMlIsGvTlGlLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSpMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5H2P_6_k12
0
-3.1
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174
Q6EZC3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdQkYfIkIkGkIkGkTaNfIdGaFlTqIlEvNlIvHvLlAlIvTvAlLqEcSpQdQpNfIkRaIwIdRfKwAfSfLkYkSkSfKwAqVdLaKdEpDdAdPpKcEqWqDgIfRiFmLiNmTaAiVtKmImSgSgSpLdKdPqDvErLvLvVvLsLsKvDvIsEqLvKvIsGpRfDdLvNvApPdApWsShPgRtVgImDdLmDdItLqAaAdEqDqLdIaLdEdTdDpKvLdTgIpPnHpKpEcLqIlNqRdSlFrAnLvAvPnLvLcErLvSvKvGqWdHdHrPnKvYcVnEvWdDdLsNvIvRsLsKvEvLnGdErIm...
MQYIIGIGTNIGFTIENIHLAITALESQQNIRIIRKASLYSSKAVLKEDAPKEWDIRFLNTAVKISSSLKPDELLVLLKDIELKIGRDLNAPAWSPRVIDLDILAAEDLILETDKLTIPHKELINRSFALAPLLELSKGWHHPKYVEWDLNIRLKELGEIVKLKQTLANTIRMGIVNLSSDGNFDDNQRKLNLDELIQSGAEIIDIGAESTKPISIEEEFNKLDEFLEYFKSQLANLIYKPLVSIDTRKLEVMQKILAKHHDIIWMINDVECNNIEQKAQLIAKYNKKYVIIHNLGITDRNQYLDKENAIDNVCDYIEQK...
4PZV_1_k12
0
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s398
Q8NKS6
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3K1J_1_k12
1
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637516
P50128
[CH0][Branch1][#Branch1][C@@H1][Branch1][C][CH3][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
C[C@@H](O)c1ccccc1
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1ZJY_1_k12
0
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s330
P29473
[ClH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][C@@H1][NH0][CH0][=CH0][Branch2][Ring1][C][CH1][=CH1][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][=CH1][Ring1][O][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH0][Ring1][P][NH0][Branch1][C][H][NH0][Ring2][Ring1][Branch1][H]
CNC(=O)c1ccc2c(c1)N1C(=C(C)N2)NN[C@@H]1c1ccccc1Cl
IdQdPaVvAvAvIvDpSvNcFlAlSpFlTqYdTdPlRlSpLdPdEpDvDcTlSlMvAvIlLvSnMlLcQvDvMvNpFvIcNvNvYvKvIfDdCvPqTlLsAsRlFqCsLvMlVlKqKvGqYaRdDdPaPlYaHlNhWqMsHlAlFsSqVlSlHsFvClYsLsLcYvKvNqLfEvLvTvNvYqLdEdDpIlElIsFvAlLlFsIvSlCsMsCqHqDqLgDnHpRpGlTdNaNdSvFlQcVvAvSvKvSpVvLlAcAvLvYpSvSvEpGdSpVsMrElRvHvHsFlAvQvAsIvAvIqLcNpTdHpGsChNvIrFcDvHvFp...
IQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPS...
6C7E_1_k12
1
-9.5
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444791
P43020
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][C]
O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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KTIIRVGHNQSQNHPTHLGLLAFEEYVEDKLGDKYDIQVYPSELLGSQIDMVQLTQTGAINICVASNAILETFNDVWEIFNLPYLFASSEAYHHVMDDPEIVKPIFESTREGGFEGVTWLDAGSRSFYTKDKPVNSPEDLSGLKIRVQQSPTNVRMMDLLGSSASPMGFGEVYTALQSGIIDGAENNEMSLTDNGHGEVCKYYSYDMHQMVPDIVIANYSWLEGLPEEDRKVFDEGFKVLNEVQRKEWKVAVDKAKEKASEMGVEFIYPDQKPFVDAVAPLTKEVLERNDKLAPFYDAIQKYNEEYPA
4N91_3_k12
1
-8.1
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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
TdGqVdEpNdSfGwAfGaPvTqSqFdKkTdMaKfVdIdDdPdQpHpSdDdKaPfNeVeLeIeLeGaSqGeWlGqAvIlSlFlLlKlHfIfDqTqKvKrYyNeVySeIyIeSaPlRdSqYkFyLfFlTlPlLcLlPlSlAdPlVqGfTlVdDpErKvSlIgIiEgPgIsVvNvFsAvLvKnKhKrGhNiVyTtYyYgEnAfEhAfTfSaIqNdPfDvRvNaTwVgTpItKdShLpStAtPvAvEtIdKhYgDrYfLyIeSyAeVhGfAfEdPfNdTpFpGpIqPaGpVdTvDvYaGaHqFeLsKdEhIsPvNsSsLlEvIq...
TGVENSGAGPTSFKTMKVIDPQHSDKPNVLILGSGWGAISFLKHIDTKKYNVSIISPRSYFLFTPLLPSAPVGTVDEKSIIEPIVNFALKKKGNVTYYEAEATSINPDRNTVTIKSLSAPAEIKYDYLISAVGAEPNTFGIPGVTDYGHFLKEIPNSLEIRRTFAANLEKANLLPKGDPERRRLLSIVVVGGGPTGVEAAGELQDYVHQDLRKFLPALAEEVQIHLVEALPIVLNMFEKKLSSYAQSHLENTSIKVHLRTAVAKVEEKQLLAKTKHEDGKITEETIPYGTLIWATGNKARPVITDLFKKIPEQNSSKRGL...
5YJX_1_k12
2
-5.1
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1176
P31723
[CH0][=Branch1][C][=OH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=O
FdLdYfVqVwGpRvKvKqMqMvDvAqQvYvKvCqYvDvRvMlQvQpLdPdAdYdQdGdEdGdPaYwCaNdRwTdWdDpGsWrLhCtWdDhDiTgPaAaGpVdLwSdYkQdFfCdPdDdYtFgPpDqFfDdPrSrEdKmVkTiKwYhCqDhEnKnGhVyWtFdKaHdPpEpNpNrRhThWdSiNgYrTcMvCrNrAvFdTdTdPdRdTdNdTdGdSpGpTd
FLYVVGRKKMMDAQYKCYDRMQQLPAYQGEGPYCNRTWDGWLCWDDTPAGVLSYQFCPDYFPDFDPSEKVTKYCDEKGVWFKHPENNRTWSNYTMCNAFTTPRTNTGSGT
5II0_1_k12
0
-3.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0]
s630
Q3Z354
[CH3][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][=Branch2][CH2][NH0][Branch1][C][H][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][H][=CH0][Branch1][=N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][CH2][NH0][Ring2][Ring1][=C][H]
CC1=C(O)C(CNNC(=O)C2=CCNC=C2)=C(COP(=O)(O)O)CN1
LdTpPqEvQvIvIqAvVcDcGlAqHdLdWdHdPdYvSdSdIrGnRpEdApVdSgPdVwVdAwVdAdAwHdGfAqWwLtTfLtIdRdDpGnQdPtIfEiVfLgDaAqMaSlSvWpWlTfAqIqHrGtHpGpHdPpAlLlDvQvAlLlTvTvQlLvRvVpMpNqHaVdMfFpGvGvLdTdHdEdPlAlAvRlLlAlKvLvLvVqDvIpTaPqAdGqLfDnTdVkFwFkSdDfSaGqSlVvSlVvEvVlAlAlKlMlAlLqQlYlWcRlGlRvGvLqPnGlKaRrRaLeMeTeWeRaGlGaYaHrGdDdTdFqLaAsMqSlIp...
LTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACA...
4MQR_1_k12
1
-9.5
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45758687
P02945
[C@H1][Branch2][Ring1][Ring1][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][SH0][Ring1][=Branch1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CN(C(=O)c1ccc(Br)s1)C(c1ccccc1)c1ccccc1
EdCcYpSvDlVcSvVvHvEvEqMqIvAvDfRcVlRnTlDvAlYlRlLcGlIlLlRlNqWlAvAlLaRaGcKfTeVeLeDeVaGqAcGqTlGvIsLsSvIvFsCsAvQvAsGhAhRqRaVyYeAdVeEhAaSdApIsWlQvQnAnRvEvVvVcRvFvNvGvLnEcDnRhVyHpVyLdPyGrPqVlElTpVdEdLdPpEaQaVgDqAeIyVeSyEdWlMdGaYdGwLdLsHsEvSvMsLlSvSsVvLlHsAcRcTvKpWrLhKdEdGvGgLfLyLvPqAqSkAkEwLkFkIkVfPwIfSdDaQvMvLlEvWcRqLlGcFvWq...
ECYSDVSVHEEMIADRVRTDAYRLGILRNWAALRGKTVLDVGAGTGILSIFCAQAGARRVYAVEASAIWQQAREVVRFNGLEDRVHVLPGPVETVELPEQVDAIVSEWMGYGLLHESMLSSVLHARTKWLKEGGLLLPASAELFIVPISDQMLEWRLGFWSQVKQHYGVDMSCLEGFATRCLMGHSEIVVQGLSGEDVLARPQRFAQLELSRAGLEQELEAGVGGRFRCSCYGSAPMHGFAIWFQVTFPGGEKPLVLSTSPFHPATHWKQALLYLNEPVQVEQDTDVSGEITLLPSPRRLRVLLRYKVGDQEEKTKDFAM...
6WAD_1_k12
1
-10.7
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174
P39072
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
TdVcMwRaEwLfYqLwIqDfKlNvGgYhVgVdAtQdTiLdPdLdPdKdSdEpScTvAlKqQvAsLvEqYlLlVeQfGpGgPpVvSpEvIvLdPdNpGrFtRgAhVqLfPyAhDpTkThVwNdVwDdIqKdKqDvGqTeAiIeAtDeFiSeNpEsFrKlNvYdKdKqEvDcEvQvKvIvVvQvSrVsTqWvTrLnTcQvFdSpSsIhDfKfVyKfLyRhIyNpGpHhEgLdKcEaMrPpVpGhGgThPgIdSdDrDgLhSgRpKvDd
TVMRELYLIDKNGYVVAQTLPLPKSESTAKQALEYLVQGGPVSEILPNGFRAVLPADTTVNVDIKKDGTAIADFSNEFKNYKKEDEQKIVQSVTWTLTQFSSIDKVKLRINGHELKEMPVGGTPISDDLSRKD
6GZ8_1_k12
0
-2.7
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174
P46531
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
DdPcCcAvSvNpPqCaApNpGpGwQdCwLdPpScYiIaCtHhCePdPvSqFaHdGdPrTrCrRpQhDgVdNfEpCcGvEvKpPvGlLqCqRdHdGpGwTdCwHaNdEdVrGsSgYiRaCtVhCdRdAlTqHaTdGdPrNrCrEpRhPgYdVdPaCcSvPpShPlCaQpNdGpGwTdCwRdPaTdGdDsVrTdHiEaCtAdCdLdPqGqFfTdGdQrNrCsEpEhNgIdDaDpCpPpGpNdNqCaKdNdGpGwAdCwVaDdGdVrNpTdYiNaCtRrCePdPvEpWfTdGdQrYrCrTpEd
DPCASNPCANGGQCLPSYICHCPPSFHGPTCRQDVNECGEKPGLCRHGGTCHNEVGSYRCVCRATHTGPNCERPYVPCSPSPCQNGGTCRPTGDVTHECACLPGFTGQNCEENIDDCPGNNCKNGGACVDGVNTYNCRCPPEWTGQYCTE
5FMA_1_k12
0
-2
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78225628
Q5XIM7
[CH2][Branch1][=N][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
DdTdKpElQvRvIlLlRvYqVcQvQvNfAaKaPfGqDaPlQvSrVnLlEvAsIsDlTvYcCcTqQpKpEnWpAdMqNdVqGaDdAwKvGlQvIvMvDlAvVvIcRvEvYqSlPwSqLeVeLeEeLeGaAqYqCqGqYnSvAvVsRsMnAlRvLnLhQdPpGnArRaLyLeTyMeEhIaNdPpDvCrAlAvInTnQcQvMsLcNnFrAnGvLsQnDvKrVyTdIyLhNhGrAhSlQvDvLcIlPlQcLcKcKpKpYvDvVaDqTaLgDqMeVyFeLyDdHdWpKlDqRcYpLvPvDsTvLvLvLcEvKvCsGnLhLhRdKq...
DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQGP
5PA6_2_k12
0
-3.8
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s742
P12497
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KMATDSKAPLIELFDERDGCKGPAANKASDVGEPGLCVKVSMQKVAMNAAAAKSVATNYMRKMLDAFSKVITSADGKAAYVGGADLQALKKFVSDGNKRMDAVNAIVSNASCIVSDAVSGMVCENPALIAPNGGVYSNRKMAACLRDAEIILRYVSYSLLSGDSSVLEDRCLNGLKETYASLGVPAAGNARAVAIMKATVNGFINNTAQQKKLSTPAGDCSALASEAGGYFDKVSSALA
4LM6_1_k12
1
-8.3
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174
P42330
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdMaNdFfPqIdDdEpKvLlIlRvEvKlQcNvEvLvHpInKdDfLqGqMpAdSdIvRvDsLlVvAsLsVlTvNvLvEcKvAvThGvThKaFfCqReMqEaMdGlVfPfGqLdPdAfPdQpIlGlIvEvTlElIvQvKvLvRvEvGdVpAqSvIpYqPaNdLlDqGgLnPlElLlKlQvElAvSqRlFlAcKcLfFfVvNvIdDhIfPhAsRsAqCkVgPkTfVlGfScMvQrGvClFlVlScFqLvVqAlNqRqTlHdKvNpRaEqYaGeTeLeFeIaDdPlGaFdNlLvNsKvLvQsCcRvIvLvGvQgKdFyEhSyFa...
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3G0T_1_k12
0
-2.5
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174
Q9UIF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
5PFC_1_k12
0
-2.8
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70258
B8NJH3
[CH1][=CH1][CH0][=Branch1][C][=OH0][CH2][CH0][Ring1][=Branch1][=OH0]
O=C1C=CC(=O)C1
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2CIX_5_k12
0
-4.9
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174
Q99835
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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YMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKPMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLHKVLLETRRD
5FH8_2_k12
0
-2
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72187569
P29274
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch2][Ring1][Branch1][CH2][CH2][CH0][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][CH1][=CH1][Ring1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][=Branch2][H]
O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccccc1C(F)(F)F
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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W2N_3_k12
1
-8.5
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s657
P08709
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CC(=O)N[C@@H](COP(=O)(O)O)CN1C=CC[C@@H]1C(=O)NCCc1c[nH]c2ccccc12
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3NTP_2_k12
2
-6.6
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444205
P79066
[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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EAPTAVLNGNEVISGVLEGKVDTFKGIPFADPPLNDLRFKHPQPFTGSYQGLKANDFSPACMQLDPGNSLTLLDKALGLAKVIPEEFRGPLYDMAKGTVSMNEDCLYLNVFRPAGTKPDAKLPVMVWIYGGAFVYGSSAAYPGNSYVKESINMGQPVVFVSINYRTGPFGFLGGDAITAEGNTNAGLHDQRKGLEWVSDNIANFGGDPDKVMIFGESAGAMSVAHQLIAYGGDNTYNGKKLFHSAILQSGGPLPYHDSSSVGPDISYNRFAQYAGCDTSASANDTLECLRSKSSSVLHDAQNSYDLKDLFGLLPQFLGFG...
1THG_1_k12
0
-3.8
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s59
Q60675
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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5JDY_2_k12
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s624
P23141
[CH0][=Branch1][=C][=CH1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][=Branch1][H]
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2DD9_2_k12
2
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444205
Q9Y233
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4CSI_2_k12
0
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444205
Q96RI1
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7RST_2_k12
0
-4.4
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s609
Q81BL7
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@@H1][Branch2][Ring1][=C][OH0][C@@H1][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][S][C@H1][Branch2][Bran...
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
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MLTDPIADMLTRIRNATRVYKESTDVPASRFKEEILRILAREGFIKGYERVDVDGKPYLRVYLKYGPRRQGPDPRPEQVIHHIRRISKPGRRVYVGVKEIPRVRRGLGIAILSTSKGVLTDREARKLGVGGELICEVW
4DR2_1_k12
2
-5.6
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1176
Q6F6A2
[CH0][=Branch1][C][=OH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=O
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SPAHPSRVRVIHPGGGKPGGPVVYWMLRDQRLADNWALLHAAGLAAASASPLAVAFALFPRPFLLSARRRQLGFLLRGLRRLAADAAARHLPFFLFTGGPAEIPALVQRLGASTLVADFSPLRPVREALDAVVGDLRREAPGVAVHQVDAHNVVPVWTASAKMEYSAKTFRGKVSKVMDEYLVEFPELPAVVPWDREQPEGVDWDALIARVCSEAENVPEIDWCEPGEEAAIEALLGSKDGFLTKRIKSYETDRNDPTKPRALSGLSPYLHFGHISAQRCALEAKKCRHLSPKSVDAFLEELVVRRELADNFCYYQPQYD...
3UMV_2_k12
0
-2.9
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753
A2Y5T7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GVVEEAHNVKVIGSGEATIVLGHGFGTDQSVWKHLVPHLVDDYRVVLYDNMGAGTTNPDYFDFDRYSNLEGYSFDLIAILEDLKIESCIFVGHCVSAMIGVLASLNRPDLFSKIVMISASPRYVNDVDYQGGFEQEDLNQLFEAIRSNYKAWCLGFAPLAVGGDMDSIAVQEFSRTLFNMRPDIALSVGQTIFQSDMRQILPFVTVPCHILQSVKDLAVPVVVSEYLHANLGCESVVEVIPSDGHLPQLSSPDSVIPVILRHIRNDI
8U33_1_k12
0
-4
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8117
Q05323
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
GdPdKdIpTdLvLvTvLlIlKvTvAlEvHvWvAlRpQdDdIpRpTpIdEdDpSvKvLlRlAvLlLlTvLsClAlVvMlTlRlKlFaSdKpSvQcLlSlLvLlClEvTqHlLcRvRvEvGvLhGdQpDvQcAsEvPvVsLsEvVlYsQvRcLsHnSvDpKdGpGcSpFvEvAvAvLcWvQvQpWdDdRpQvSvLsIsMsFsIsTsAsFnLsNvIvAsLvQvLdPdCrEySdSdApVvVvVvSvGvLvRvTvLvVdPdQdPdTdVdAdPdPdAdPdVdYdRd
GPKITLLTLIKTAEHWARQDIRTIEDSKLRALLTLCAVMTRKFSKSQLSLLCETHLRREGLGQDQAEPVLEVYQRLHSDKGGSFEAALWQQWDRQSLIMFITAFLNIALQLPCESSAVVVSGLRTLVPQPTVAPPAPVYR
5VAO_1_k12
0
-3
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753
G3XCV0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdPdLqPaAfTkHeDkLeHwIeSwGeSdIaNaGpHhEtFwDiLkEiGwSmGwKgGaNaAlKqEfGqYkQiEkLiHkLiKfStNpKpGdDfLaSqFwSaPpWcIvLcVpPpNvIpFaYnQsYsLaPqFaPpDpGrAhMrSaPlYqQvAvAlMlHvDpGfGhYkVkMkHwRkSwMwQqFwEpDqGgAkMiLkHiSkDiHwRdYwIdYdKdGrNnHyIiKyGiEyFmRyLmTyGiShGdFdPdAcDpGdPcVtMsTvNnSfLfTdAfAkDdWkCwVkDkKwLwLaYdPpNfDqNfTkIiIkGiKwFiDwWiTwYtTqTgTvSv...
SPLPATHDLHISGSINGHEFDLEGSGKGNAKEGYQELHLKSNKGDLSFSPWILVPNIFYQYLPFPDGAMSPYQAAMHDGGYVMHRSMQFEDGAMLHSDHRYIYKGNHIKGEFRLTGSGFPADGPVMTNSLTAADWCVDKLLYPNDNTIIGKFDWTYTTTSGKRYQSDVQTNVTFGKPIAADILKKQPMFVFRKVELKHTKTELNFKQWQKAFQDISPLPATHDLHISGSINGHEFDLEGSGKGNAKEGYQELHLKSNKGDLSFSPWILVPNIFYQYLPFPDGAMSPYQAAMHDGGYVMHRSMQFEDGAMLHSDHRYIYKG...
4JGE_2_k12
0
-3.5
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5056
Q8RN05
[CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][#C][CH1][=CH1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring2][Ring1][Ring2]
Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
LdPlPdAfPdRpYaFeQdGaElNcTcAfGfFlMnRpPaVpRqFdEfGfDkIdTfNfLfEdVkVdGfEfIdPpKqSpIfEfGfTkFwYkRfVwMaPfEgPaHnLgPhSaFsIePhNcDaPfWrFvNlGgDaGiNkImSwGiFwYgFdKhDrGrHtVtDmLiKgQiRgYtVaRpTaEvKqFvVvRvEcAvEvAvRvRgShLfLdGhKhYdRqNqRqYlTpDgLnVdEhFdKpIfRsSdTsAlNgTfNeIwVdYfWaRdGqQwLiLwArLfKdEqDqSaPaPtYfAtMaDhPnEpTrLrEdTtFpGgVgYdDqFlDvGvQpLn...
LPPAPRYFQGENTAGFMRPVRFEGDITNLEVVGEIPKSIEGTFYRVMPEPHLPSFIPNDPWFNGDGNISGFYFKDGHVDLKQRYVRTEKFVREAEARRSLLGKYRNRYTDLVEFKIRSTANTNIVYWRGQLLALKEDSPPYAMDPETLETFGVYDFDGQLPSLTFTAHPKFDPVTREMVCFGYEAKGDGTRDICYYSFGPDGKIAETVWLVSPVCGMIHDFAVTENFVIFPIIPLVCDVERMKQGGDHWQWDYSIPMYIGVLPRRGAQGSDVKWFEAPHGFAGHVANAFEDDKGHIQLQMAYAKDNVFFWWPDANGKGPR...
5U90_1_k12
0
-4.9
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2093
P50120
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CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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4GKC_1_k12
1
-10.2
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68999732
P29736
[CH0][=CH0][Branch1][P][OH0][CH1][=CH0][Ring1][Branch1][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][CH1][=CH1][Ring1][#Branch1][CH1][=CH0][Branch1][=N][OH0][CH2][CH1][=CH1][CH2][NH0][Branch1][C][CH3][CH2][CH1][=CH2][CH1][=CH1][Ring2][Ring1][#Branch2]
C=CCN(C)CC=CCOc1ccc2c(-c3ccc(Br)cc3)coc2c1
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AYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPAD...
1O6Q_1_k12
1
-10.4
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446207
P0A6N2
[CH2][Branch1][O][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
N[C@H](C=O)Cc1ccccc1
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1OB2_3_k12
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5L6M_1_k12
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s37
P80188
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COc1cc2c(cc1Oc1ccc(C(=O)O)cc1)[C@@](C)(CC(=O)NC1NC=CS1)NCC2
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6U2N_1_k12
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174
Q9UK55
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3F1S_2_k12
0
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