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
679
P33316
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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MQLRFARLSEHATAPTRGSARAAGYDLYSAYDYTIPPMEKAVVKTDIQIALPSGCYGRVAPRSGLAAKHFIDVGAGVIDEDYRGNVGVVLFNFGKEKFEVKKGDRIAQLICERIFYPEIEEVQALD
5H4J_2_k12
0
-1.8
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s607
Q8DIQ1
[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][CH3]
CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](OC)[C@H](O)[C@H]1O
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8IR5_10_k12
2
-5.6
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446875
O52547
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
O[C@H]1[C@H](O)COC[C@@H]1O
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5AOG_5_k12
0
-3.1
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1567
P00720
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3GUI_2_k12
0
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445184
Q87040
[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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1MOX_3_k12
0
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87110
C5D3T8
[ClH0][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH1][=CH1][NH0][Ring1][=Branch1][H]
Clc1ccc2[nH]ccc2c1
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3FUE_1_k12
1
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90655273
Q84FH6
[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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MVRGIRGAITVEEDTPEAIHQATRELLLKMLEANGIQSYEELAAVIFTVTEDLTSAFPAEAARQIGMHRVPLLSAREVPVPGSLPRVIRVLALWNTDTPQDRVRHVYLREAVRLRPDLESA
1UFY_1_k12
0
-4
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745887
Q5T0W9
[CH1][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Ring1][=Branch2][CH0][=CH1][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][Branch2]
Nc1ccc(-c2ccc(CO)o2)cc1
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GTHIDLLFHPPRAHLLTIKETIRKMIKEARKVIALVMDIFTDVDIFKEIVEASTRGVSVYILLDESNFNHFLNMTEKQGCSVQRLRNIRVRTVKGQDYLSKTGAKFHGKMEQKFLLVDCQKVMYGSYSYMWSFEKAHLSMVQIITGQLVESFDEEFRTLYARSCVPSSFGTHIDLLFHPPRAHLLTIKETIRKMIKEARKVIALVMDIFTDVDIFKEIVEASTRGVSVYILLDESNFNHFLNMTEKQGCSVQRLRNIRVRTVKGQDYLSKTGAKFHGKMEQKFLLVDCQKVMYGSYSYMWSFEKAHLSMVQIITGQLVES...
5QHL_2_k12
2
-6.3
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174
Q96JQ0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2GD9_1_k12
0
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P0AEX9
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2GPI_1_k12
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A7J2C6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4I76_1_k12
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Q7ATH7
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COCCOCCO
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5EYG_2_k12
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6102758
Q87041
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O=C(O)[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1
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RSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGTVDFRQSNHEGELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLPVVEVHISNIHQREPFRHHSYVSQRADGVVAGCGVQGYVFGVERIAALAGRSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGTVDFRQSNHEGELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLPVVEVHISNIHQREPFRHHSYVSQRADGVVAGCGVQGYVFGVERIAALAG
2BT4_2_k12
1
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753
P0DOX7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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9AXO_1_k12
0
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8117
P15121
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SMGPCDIYEAGDTPCVAAHSTTRALYSSFSGALYQLQRGSDDTTTTISPLTAGGIADASAQDTFCANTTCLITIIYDQSGNGNHLTQAPPGGFDGPDTDGYDNLASAIGAPVTLNGQKAYGVFMSPGTGYRNNEATGTATGDEAEGMYAVLDGTHYNDACCFDYGNAETSSTDTGAGHMEAIYLGNSTTWGYGAGDGPWIMVDMENNLFSGADEGYNSGDPSISYRFVTAAVKGGADKWAIRGANAASGSLSTYYSGARPDYSGYNPMSKEGAIILGIGGDNSNGAQGTFYEGVMTSGYPSDDTENSVQENIVAAKYVVG...
6SXT_2_k12
0
-2.7
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753
P19821
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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MASMSVSTASTEMSVRKIAAHMKSNPNAKVIFMVGAGISTSCGIPDFRSPGTGLYHNLARLKLPYPEAVFDVDFFQSDPLPFYTLAKELYPGNFRPSKFHYLLKLFQDKDVLKRVYTQNIDTLERQAGVKDDLIIEAHGSFAHCHCIGCGKVYPPQVFKSKLAEHPIKDFVKCDVCGELVKPAIVFFGEDLPDSFSETWLNDSEWLREKITTQQPLVIVVGTSLAVYPFASLPEEIPRKVKRVLCNLETVGDFKANKRPTDLIVHQYSDEFAEQLVEELGWQEDFEKILTA
1SZD_1_k12
0
-2.6
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123921
P19156
[OH0][Branch2][Ring1][Ring1][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO
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GMEINDHQLSVAELEQKYQTSATKGLSASLAAELLLRDGPNALRPPRGTPEYVKFARQLAGGLQCLMWVAAAICLIAFAIQASEGDLTTDDNLYLALALIAVVVVTGCFGYYQEFKSTNIIASFKNLVPQQATVIRDGDKFQINADQLVVGDLVEMKGGDRVPADIRILQAQGCKVDNSSLTGESEPQTRSPECTHESPLETRNIAFFSTMCLEGTAQGLVVNTGDRTIIGRIASLASGVENEKTPIAIEIEHFVDIIAGLAILFGATFFIVAMCIGYTFLRAMVFFMAIVVAYVPEGLLATVTVCLSLTAKRLASKNCV...
6JXI_4_k12
0
-3.9
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444205
Q9KEE7
[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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7VFR_1_k12
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s968
Q99835
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CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(C3C=CC=CN3)c2)c(Cl)c1
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5L7I_3_k12
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5803
U3KRF8
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O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
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2QPY_2_k12
2
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1110
P81377
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
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7F8B_1_k12
0
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79025
Q96WQ8
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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5I79_2_k12
2
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s148
P18819
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7ECT_2_k12
1
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445184
O22476
[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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3RJ0_2_k12
0
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174
P00811
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6XG1_1_k12
0
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174
Q9NXA8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7TC3_1_k12
0
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753
P9WP01
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8C25_2_k12
0
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s92
Q9NVS9
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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2H16_1_k12
1
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5288834
P11086
[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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1CXL_4_k12
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445184
P25779
[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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8PMR_1_k12
0
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s1060
P11609
[C@H1][Branch1][S][NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][H][Branch2][Ring2][Branch1][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Bra...
CCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc1ccccc1
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6CWE_4_k12
1
-9.6
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10531
P60020
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CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
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YIYQDSISLPWKVLLVMLLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTASIWHLCVIALDRYWAITDAVEYSAKRTPKRAAVMIALVWVFSISISLPPFFWRQASECVVNTDHILYTVYSTVGAFYFPTLLLIALYGRIYVEARSRILMAARERKATKTLGIILGAFIVCWLPFFIISLVMPIHLAIFDFFTWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKADLEDNWETLNDNLKVINAAQVKDALTKMRAAALDAQKATPDSPEMK...
4IAQ_1_k12
1
-14.2
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753
P23819
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
6FAZ_4_k12
0
-2.6
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s394
C3YWU0
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Ring2][C@@H1][NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring1][#Branch2][H][C@@H1][Ring2][Ring1][Ring2][OH0][H]
C[C@@H]1N[C@@H](C2Nc3ccccc3N2)[C@H](O)[C@H]1O
EdIpPdLfKpYqGaAaTdNdEdGfKaRdQdDdPvAlMsQlKvFvRqDlNlRqLeGeAaFeIeHeWeGdLlYlAlIvPcGqGqEdWdNpGhKdVrYhGlGaAaAsEvWcLvKcSvWvAvKvVpPaAlDvErWsLlKvLsMlDqQvWqNdPqTqKpFaDdAlKlKvWvAlKvMlAcKvElMlGsTgKqYaVyKeIyTeTqKaHdHlEqGgFqCgLlWaPpSaKpYlTdKpYrTyVnAcNsThPvYnKnRdDnIrLvGvEsLnVlKvAnYnNvDvEvGnIhDaVyHaFyYeFySeVlMnDhWsSnNqPpDlYdRdYlDaIdKp...
EIPLKYGATNEGKRQDPAMQKFRDNRLGAFIHWGLYAIPGGEWNGKVYGGAAEWLKSWAKVPADEWLKLMDQWNPTKFDAKKWAKMAKEMGTKYVKITTKHHEGFCLWPSKYTKYTVANTPYKRDILGELVKAYNDEGIDVHFYFSVMDWSNPDYRYDIKSKEDSIAFSRFLEFTDNQLKELATRYPTVKDFWFDGTWDASVKKNGWWTAHAEQMLKELVPGVAINSRLRADDKGKRHFDSNGRLMGDYESGYERRLPDPVKDLKVTQWDWEACMTIPENQWGYHKDWSLSYVKTPIEVIDRIVHAVSMGGNMVVNFGPQ...
4J28_1_k12
1
-7.4
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117071789
P16201
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch2][Ring1][C][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Br...
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@H](C(=O)O)C[C@@H]1NC(N)=[NH2+]
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EPEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPNECKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGKEWTYIGVDGPDNNALLKVKYGEAYTDTYHSYANKILRTQESACNCIGGNCYLMITDGSASGVSECRFLKIREGRIIKEIFPTGRVKHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTDTYLDTPRPNDGSITGPCESNGDKGSGGIKGGFVHQRMESKIGRWYSRTMSKTERMGMGLYVKYDGDPWADSDALAF...
4CPN_5_k12
1
-8.5
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s724
Q96JM7
[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][OH1][=Branch1][C][=OH0][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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INRVVQLLIISYFVGWVFLHEKAYQVRDTAIESSVVTKVKGSGLYANRVMDVSDYVTPPQGTSVFVIITKMIVTENQMQGFCPESEEKYRCVSDSQCGPERGGGILTGRCVNYSSVLRTCEIQGWCPTEVDTVETPIMMEAENFTIFIKNSIRFPLFNFEKGNLLPNLTARDMKTCRFHPDKDPFCPILRVGDVVKFAGQDFAKLARTGGVLGIKIGWVCDLDKAWDQCIPKYSFTRLDSVSEKSSVSPGYNFRFAKYYKMENGSEYRTLLKAFGIRFDVLVYGNAGKFNIIPTIISSVAAFTSVGVGTVLCDIILLN
5SVL_6_k12
2
-6.7
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6503
P08236
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7H7R_3_k12
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324093
Q8WZM4
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Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br
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2JHR_1_k12
2
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174
Q01782
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA
5L42_6_k12
0
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753
Q9C5D0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
3FGD_1_k12
0
-3.1
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s954
P20035
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Branch1][=Branch1][CH1][Ring1][O][OH0][H][NH0][Branch1][C][H][CH1][=CH0][Ring1][=Branch2][CH2][NH0][Branch1][C][H][C@@H1][Branch1][=N][CH2][CH2][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][CH2][OH0][H]
NC1Nc2c(CN[C@H](CO)CCP(=O)(O)O)c[nH]c2C(O)N1
MdPeIqPdNfNdPfGqApGlEpNpAaFdDdPaVaFeVqNdDpDpDaGfYaDaLpDvSpFdMdIwPdApHvYcKnKvYfLfTpKtVfLrVfPfNlGvVlIlKlNvRlIlElKvLlAlYvDvIvKcKvVhYcNvNqEpEeFaHeIeLeCeLaLpKdGqSlRpGlFsFvTvAsLsLcKvHnLnSvRcIvHdNvYvSpAdVdEpTpSgKdPdLrFyGhEyHhYyVkRyVwKdSaYdCaNfDqQdSgTpGlTdLiEdIiVdSdEdDpLpSlCvLqKaGqKhHhVyLeIyVgEeDaIeIqDeTlGvKsThLrVvKvFvCvEvYvLc...
MPIPNNPGAGENAFDPVFVNDDDGYDLDSFMIPAHYKKYLTKVLVPNGVIKNRIEKLAYDIKKVYNNEEFHILCLLKGSRGFFTALLKHLSRIHNYSAVETSKPLFGEHYVRVKSYCNDQSTGTLEIVSEDLSCLKGKHVLIVEDIIDTGKTLVKFCEYLKKFEIKTVAIACLFIKRTPLWNGFKADFVGFSIPDHFVVGYSLDYNEIFRDLDHCCLVNDEGKKKYKATSL
7TUX_2_k12
1
-8.8
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s685
Q9H2K2
[OH0][=CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH2][Ring1][Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C(NC1=CNCNC1)c1ccccc1
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SSFKAADLQLEMTQKPHKKPGPPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLH...
5I5W_3_k12
1
-7.2
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174
P18031
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QY0_1_k12
0
-2.1
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3776
Q86A79
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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EGETLYIQVLGAGCEVGRSCVVVSFKGRSVMFDCGIHPAFSGIGSLPVFDAIDVSTIDLCLITHFHLDHSGATPYFVSLTDFNGKVFMTEPTKAICKLVWQDYARVNKFSAGSIESEEAPLSSINLYTEKDIEKAINMTEIIDFRQQVELDGIRFSCYGAGHVLGACMFLVEIGGVRILYTGDYSREDDRHVPRAEIPPIDVHVLICESTYGTRIHEPRIDREKRFLGGVQSIITRKGKCLLPVFAIGRAQELLLILEEHWSRTPSIQNVPIIYASPMSIKCMRVFETYINQCGESVRRQADLGINPFQFNYIKTVNSLN...
6Q55_2_k12
0
-2.9
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s587
P9WNX1
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][SH0][CH0][Branch1][C][CH3][=CH0][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][CH2][CH2][Ring1][Branch1]
CC1=C(C(=O)N2CCCC2)NC(C)S1
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A0A172J1V3
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A4IYR4
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6HCN_1_k12
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s99
Q96RI1
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O=C(c1ccccc1)c1ccc(C2Nc3ccccc3N2[C@H](C(=O)NC2CCCCC2)C2CCCCC2)cc1
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5Q0O_1_k12
1
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s151
P13702
[OH0][Branch2][Ring1][Ring1][PH0][Branch1][=C][CH2][CH2][CH2][NH0][Branch1][C][H][NH1][NH0][Branch1][C][H][H][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCOP(O)CCCNNN
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MSEQYPVLSGAEPFYAENGPVGVLLVHGFTGTPHSMRPLAEAYAKAGYTVCLPRLKGHGTHYEDMERTTFHDWVASVEEGYGWLKQRCQTIFVTGLSMGGTLTLYLAEHHPDICGIVPINAAVDIPAIAAGMLPRYLDSIGSDLKNPDVKELAYEKTPTASLLQLARLMAQTKAKLDRIVCPALIFVSDEDHVVPPGNADIIFQGISSTEKEIVRLRNSYHVATLDYDQPMIIERSLEFFAKHAG
4KE7_1_k12
2
-5.7
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174
P0DTU3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SNAIAVGSERSADGKGMLLANPHFPWNGAMRFYQMHLTIPGRLDVMGASLPGLPVVNIGFSRHLAWTHTVDTSSHFTLYRLALDPKDPRRYLVDGRSLPLEEKSVAIEVRGADGKLSRVEHKVYQSIYGPLVVWPGKLDWNRSEAYALRDANLENTRVLQQWYSINQASDVADLRRRVEALQGIPWVNTLAADEQGNALYMNQSVVPYLKPELIPACAIPQLVAEGLPALQGQDSRCAWSRDPAAAQAGITPAAQLPVLLRRDFVQNSNDSAWLTNPASPLQGFSPLVSQEKPIGPRARYALSRLQGKQPLEAKTLEEMV...
3L94_1_k12
0
-2.3
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3239748
P15090
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NC(=O)c1cccn1Cc1ccccc1Cl
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7FWK_1_k12
1
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176
O15865
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4RVB_3_k12
0
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284
P16219
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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s611
A2SXS5
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FC(F)(F)Cc1cc2c(s1)NCNC2N1CCN(C2NNC(C(F)(F)F)S2)CC1
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GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAW...
5DDC_4_k12
1
-9.5
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2093
P29563
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH1][=CH1][CH0][=Branch1][Ring1][=CH1][CH3][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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QAGFDLLNDGRPETLWLGIGTLLMLIGTFYFIARGWGVTDKEAREYYAITILVPGIASAAYLAMFFGIGVTEVELASGTVLDIYYARYADWLFTTPLLLLDLALLAKVDRVTIGTLIGVDALMIVTGLIGALSKTPLARYTWWLFSTIAFLFVLYYLLTSLRSAAAKRSEEVRSTFNTLTALVAVLWTAYPILWIVGTEGAGVVGLGIETLAFMVLDVTAKVGFGFVLLRSRAILGET
2EI4_1_k12
1
-11.3
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdApDdPlEvIdVdEpGpLfPfIdPfLdAdVdApGfHfHpQgPgAwPtFwYdLaTaAqDpMhFpGnGgLdPqVkQtLkAtGkGdEaLcSqTvLfVaGvKnPwVgAgAfPfHdTfHaPqVfDkEkLkYkLaLkVaSaPpNdKfGqGqAwRkIkEwVkQaLwDlGrRdRtHdEmLdLgSpPgAdVmMdRiIhPgAgGpStEgHmCtFmLhTtLnEgAhEdVgGgSiYmCiFmGiImLtLrGgDnRgLd
PADPEIVEGLPIPLAVAGHHQPAPFYLTADMFGGLPVQLAGGELSTLVGKPVAAPHTHPVDELYLLVSPNKGGARIEVQLDGRRHELLSPAVMRIPAGSEHCFLTLEAEVGSYCFGILLGDRL
6J4C_2_k12
0
-3
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753
P19483
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdLlEqEfTkGwRwVfLaSdIdGdDlGqIkAtRwVtHfGgLvRvNpVdQdAaEqEaMwVkEaFwSpSlGgLwKiGwMtSfLpNdLdEdPpDgNtVtGtVtVgVtFfGdNdDcKvLsIgKdEgGgDtImViKgRrTdGvAdIaVqDkVaPqVaGdElElLlLfGlRfVeVaDeAlLrGhNaAgIdDvGpKpGdPgIrGpSgKpAdRmRdRhVlGdLdKfAaPdGdIdIpPqRaIdSaVfRfEaPwMqQaTlGlIqKlAlVcDcSqLqVaPtIdGtRfGlQfReEeLeIeIeGeDaRpQpTlGcKrTvSlIsAvIlDsTsIl...
DLEETGRVLSIGDGIARVHGLRNVQAEEMVEFSSGLKGMSLNLEPDNVGVVVFGNDKLIKEGDIVKRTGAIVDVPVGEELLGRVVDALGNAIDGKGPIGSKARRRVGLKAPGIIPRISVREPMQTGIKAVDSLVPIGRGQRELIIGDRQTGKTSIAIDTIINQKRFNDGTDEKKKLYCIYVAIGQKRSTVAQLVKRLTDADAMKYTIVVSATASDAAPLQYLAPYSGCSMGEYFRDNGKHALIIYDDLSKQAVAYRQMSLLLRRPPGREAYPGDVFYLHSRLLERAAKMNDAFGGGSLTALPVIETQAGDVSAYIPTNVI...
2JJ2_1_k12
0
-3.9
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s223
P11310
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C...
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
LdGdFdSdFpEdFdTdEvQvQlKvEvFlQlAvTlAlRqKcFcAqRvEpEpIqIqPvVcAvAlEvYcDvKvTvGlEaYqPpVpPvLsIlRqRvAcWlEvLvGqLlMaNlTqHcIqPdEvNvClGpGhLvGnLdGfTlFlDsAnClLsInSlElEnLnAlYlGrCpTpGlVnQsTvAqIsEcGqNqSlLlGfQcMlPlIcIsIvAfGaNdDvQvQlKsKnKvYpLvGsRvMcTnEvEdPsLaMgCeAwYeCfVqTaEaPpGpAdGdSqDpVsAlGpIdKaTwKeAwEeKdKpGpDfEwYtIkItNfGfQkKtMfWqIiTfNp...
LGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKERPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYA...
1EGC_2_k12
1
-12.7
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174
P06276
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdSdLpTvEvIlEvHvLlVlQvSqVlClKvSlYcRvEvTlClQpLdRdLlEvDvLlLvRvQqRqSvNfIaFdSdRpEvErVlTvGvYlQqRpKdSaMlWlEvMvWlEvRqCvAvHvHvLlTlEvAqIlQlYsVvVlEsFsAlKvRrLnSvGlFsMvEpLaCdQpNqDvQnIvVlLlLsKvAqGfAsMsElVlVvLlVlRsMqClRsAqYaNdAlDvNvRlTwVgFdFdEpGrKhYtGdGhMlEsLsFnRvAnLlGvCpSsEvLlIsSvSlIsFsDvFvSsHnSlLsSnAvLlHdFdSdEsDsElIsAsLlYvTsAvLlVs...
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVV
5ZA1_1_k12
0
-2.3
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174
P20287
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MSRAKVGINGFGRIGRLVLRAAFLKNTVDVVSVNDPFIDLEYMVYMIKRDSTHGTFPGEVSTENGKLKVNGKLISVHCERDPANIPWDKDGAEYVVESTGVFTTIDKAQAHIKNNRAKKVIISAPSADAPMFVVGVNENSYEKSMSVVSNASCTTNCLAPLAKVIHDKFEIVEGLMTTVHSFTATQKVVDGPSSKLWRDGRGAMQNIIPASTGAAKAVGKVIPALNGKLTGMAFRVPTPDVSVVDLTCRLGKGASYEEIKAAVKAAASGPLKGILEYTEDEVVSSDFVGSTSSSIFDAKAGISLNNNFVKLVSWYDNEFG...
7JH0_4_k12
0
-2.3
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90655273
Q50LF2
[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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SPRSQYNFIADVVEKTAPAVVYIEILDRHPFLGREVPISNGSGFVVAADGLIVTNAHVVADRRRVRVRLLSGDTYEAVVTAVDPVADIATLRIQTKEPLPTLPLGRSADVRQGEFVVAMGSPFALQNTITSGIVSSAQEYIQTDAAIDFGNSGGPLVNLDGEVIGVNTMKVTAGISFAIPSDRLREFLHQRRYIGVMMLTLSPSILAELQLREPSFPDVQHGVLIHKVILGSPAHRAGLRPGDVILAIGEQMVQNAEDVYEAVRTQSQLAVQIRRGRETLTLYVTPEVTEHH
5M3N_1_k12
0
-3.8
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168451633
P00490
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7W33_1_k12
1
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753
Q9VW26
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6LBT_1_k12
0
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174
Q9SG95
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8GF3_3_k12
0
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s822
P02879
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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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8OWX_2_k12
1
-9
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s34
Q13231
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COC1=C(C2=C(N)NC(N)=C(C(=O)NC(N)=[NH2+])N2)CNC(OC)N1
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6AG3_1_k12
1
-8.1
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356
P02945
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
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2YNK_3_k12
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8200
Q57IS0
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5V7N_4_k12
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15745046
P0A2K1
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][O][Ring1][=Branch1]
c1ccc2c(c1)NCN2
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7LGX_4_k12
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8117
P23458
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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KMNRETVITEALDLLDEVGLDGVSTRRLAKRLGVEQPSLYWYFRTKRDLLTAMAQAAMAPHAAEPLPEPGEDWHGWFLRNTRSFRRTLLARRDGARLHAGSRPTADLDRVRRKMDFLVASGVPERHAQMAMLAAGRFTVGCVLEEQAEIDHESAFEAGLALITDGLVRHVDARMNRETVITEALDLLDEVGLDGVSTRRLAKRLGVEQPSLYWYFRTKRDLLTAMAQAAMAPHAAEPLPEPGEDWHGWFLRNTRSFRRTLLARRDGARLHAGSRPDLDRVRRKMDFLVASGVPERHAQMAMLAAGRFTVGCVLEEQAEID...
3FIW_1_k12
0
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753
Q6P9V9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6V9J_2_k12
0
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679
Q6R2V0
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7E6K_2_k12
0
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Q6P988
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P01911
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s577
P46881
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6GY9_2_k12
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8200
Q04771
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s644
P0DTC1
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6WOJ_1_k12
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15331497
Q9XVR6
[OH0][CH1][=CH1][NH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1]
CN1C=COC=C1
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5LLE_2_k12
0
-3.5
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s656
P07900
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O=C(N[C@@H]1c2ccccc2-c2c([C@@H]3Nc4ccc(F)cc4N3)cccc21)C1=CCNc2[nH]ccc21
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METFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE
5LR7_1_k12
1
-16.8
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49835948
P00533
[CH0][Branch1][P][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC(=O)N(CCO)C[C@@H](O)CO
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AELLSQQWEAGMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVALRVYREAKEQSRVMLMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLLAAELLSQQWEAGMSLLMALVVLLIVAGNVLVIAAI...
2Y01_3_k12
2
-5.1
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176
P22862
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
PdGaSdIaPdLdIfGqEaRfFpPdEwMdEwVfTqTwDlHvGgViIdKtLpPpDcHvYlVlSvQvGqKaWkFeVkLeFkSeHaPfAdDqFpTdPpVlSvTlTvEqFlVqSvFcAqRvRcYvEvDvFcQvRvLlGrVyDaLyIeGyLeSkVqDaSdVsFvSsHvIvKvWsKqEvWvIcEcRvHqIlGvVtRhIrPpFhPiIyItAhDrPnQvGcTpVvAvRrRhLrGrLqLdHdApElSdApThHiTgVfRiGkViFfItVaDgAsRvGrVgItRhTdMmLdYgYhPgMnEpLdGhRdLlVvDlEvIvLsRlIvVsKlAqLv...
PGSIPLIGERFPEMEVTTDHGVIKLPDHYVSQGKWFVLFSHPADFTPVSTTEFVSFARRYEDFQRLGVDLIGLSVDSVFSHIKWKEWIERHIGVRIPFPIIADPQGTVARRLGLLHAESATHTVRGVFIVDARGVIRTMLYYPMELGRLVDEILRIVKALKLGDSLKRAVPADWPNNEIIGEGLIVPPPTTEDQARARMESGQYRCLDWWFCWDTPASRDDVEEARRYLRRAAEKPAKLLYEEPGSIPLIGERFPEMEVTTDHGVIKLPDHYVSQGKWFVLFSHPADFTPVSTTEFVSFARRYEDFQRLGVDLIGLSVDS...
3A2X_1_k12
0
-3.2
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53932567
P02945
[C@H1][Branch2][Ring1][#C][CH2][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch2][Ring1][=C][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][C...
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
IdTvGvRdPlElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAsFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTvIsLvAlLlVnGvAlDsGnIlMlIsGvTlGlLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSpMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5H2N_7_k12
2
-5.3
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753
P68453
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdKfTdVkHdYfLpKvDpYdQdTdPdAqYkHaIwLaKaTkDeLwHeFwDeIdNdEvPfQkTiVkViKkSiRkLtTwViEaPgQpRnVfGqEaPkLdVkLwDfGaSdAfKaLwLdSfVkKdIkNqGpAhAgAaDdYwVdLdEdGdErTiLiTiIgArGdVdPdSrEgRtFiTmVmEmVtEmTgEmIdLrPqApEvNaKlSqLqMaGaLwYhAdSaGpGlNkLiFkThQaCcEpPpEhGrFvRrKhIvTtFiYhIpDqRwPwDqVhMwSyKwFyTkTyTkIyVkAdDqKcKvRfYfPvVdLkLdSwNaGaNdKwIdDdGkGa...
SKTVHYLKDYQTPAYHILKTDLHFDINEPQTVVKSRLTVEPQRVGEPLVLDGSAKLLSVKINGAAADYVLEGETLTIAGVPSERFTVEVETEILPAENKSLMGLYASGGNLFTQCEPEGFRKITFYIDRPDVMSKFTTTIVADKKRYPVLLSNGNKIDGGEFSDGRHWVKWEDPFSKPSYLFALVAGDLAVTEDYFTTMSGRNVKIEFYTTEADKPKVGFAVESLKNAMKWDETRFGLEYDLDIFMVVAVGDFNMGAMENKGLNIFNTKFVLADSRTATDTDFEGIESVVGHEYFHNWTGNRVTCRDWFQLSLKEGLTVF...
4QME_1_k12
0
-2.6
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7Q7M_4_k12
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5288834
Q91WR5
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2P5N_2_k12
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P0ABQ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8DX4_1_k12
0
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s144
P00396
[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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8U5F_2_k12
0
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679
P07711
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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8PRX_1_k12
0
-2.1
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753
P69907
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKIRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
4L5U_1_k12
0
-3.2
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174
P68512
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMlDvDvDlQlVvAvFlSlFvIlLlDlNcIlVlTpQvKfMlMvApVqPpDpSlWvPvFaHaHdPwVdNdKcKvFvVvPvDcYlYcKvVqIqVvNdPtMaDgLsEvTvIlRnKvNcIsSvKvHsKvYdQlSaRpEvSvFsLlDvDrVlNvLsIqLlAvNsScVcKrYpNpGnPcEpSdQpYsTnKvTsAsQvEsIsVsNvVsCsYvQvTvLcTvEvYcDvEvHsLrTvQvLsEsKvDvIsCvTvAvKvEvAvAvLvEvEvAvEvLvEvSvLvDd
SMDDDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMDLETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNVCYQTLTEYDEHLTQLEKDICTAKEAALEEAELESLD
5MG2_1_k12
0
-2.6
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137088
P32169
[CH1][Branch1][Ring1][OH0][H][=CH1][OH0][H]
OC=CO
GdRaReLeVeIeVeEaSdPpTlKlAqRvKlLlAcSvYqLvGdSpGrYyIrVyEdShSqRvGaHaIqRkDaLqPaRpAdApSvDqVqPdApKvYcKpSpQpPpWcArRnLlGqVfNdVvDvApDlFrEdPgLdYiIgIgSdPpEvKrRvSvTvVlSvEvLvRlGvLvLlKvDpVhDqEeLyYeLyAeTyDeGqDaRlErGsElAlIrAvWvHvLnLcEvTsLnKvPhRpIhPyVyKfRyMfVyFfHfEfIrTdEnPvArIrRvAvArArEvHpPgRdDpLrDqIvDlLsVpDlAlQvEvTlRvRsInLvDqRsLvYcGqYv...
GRRLVIVESPTKARKLASYLGSGYIVESSRGHIRDLPRAASDVPAKYKSQPWARLGVNVDADFEPLYIISPEKRSTVSELRGLLKDVDELYLATDGDREGEAIAWHLLETLKPRIPVKRMVFHEITEPAIRAAAEHPRDLDIDLVDAQETRRILDRLYGYEVSPVLWKKVAPKLSAGRVQSVATRIIVARERDRMAFRSAAYWDILAKLDASVSDPDAAPPTFSARLTAVAGRRVATGRDFDSLGTLRKGDEVIVLDEGSATALAAGLDGTQLTVASAEEKPYARRPYPPFMTSTLQQEASRKLRFSAERTMSIAQRLYE...
8TFG_2_k12
0
-2.4
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46861554
P0DTC1
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CC(C)(C)c1cc(C(=O)N2CCOCC2)ccc1O
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2XHT_1_k12
1
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s601
P9WNX1
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CCC1NC(N)NC(N)=C1OCCCNc1ccccc1N1CCC(C(=O)O)CC1
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7KI8_2_k12
1
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867
P9WFX9
[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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6USA_2_k12
0
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P20917
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s441
O35403
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753
P03452
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SYDSSSIKVLKGLDAVRKRPGMYIGDTDDGTGLHHMAFEVVDNAIDEALAGHCKDIVVTIHADNSVSVTDDGRGIPTGIHPSEGVSAAEVIMTVLHAGGKFDDNSYKVSGGLHGVGVSVVNALSQKLELVIQRDGKIHRQIYEHGVPQAPLAVTGDTDKTGTMVRFWPSKSTFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHYEGGIKAFVEYLNKNKTPIHPNIFYFSTEKDGIGVEVALQWNDGFQENIYCFTNNIPQRDGGTHLAGFRAAMTRTLNAYMDKEGYSKKAKVSATGDDAREGLIAVV...
6J90_1_k12
0
-3.4
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s149
P0A2K1
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CC1NC=C(COP(=O)(O)O)C(CN[C@@H](CO)C(=O)O)=C1O
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6XSY_3_k12
1
-9.9
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s70
P37353
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5C5H_1_k12
1
-10.9
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s976
P42556
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Cc1cc2cc(OC3C=CNC(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)N3)ccc2[nH]1
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