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
s48
257618
[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...
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
KdIqIaVaKaHeVeTeVeIeGdGlGpLqMaGrAlGlIvAlQqVlAsAlAlTlGrHhTqVyVeLyVeDyQaTdEpDvIvLvAvKvSsKlKvGvIsElEvSvLlRlKvVvAlKcKvKvFvAvEvNpPvKvAvGsDvEvFsVsEvKsTsLsSvTsIyAhTySdThDdApAlSvVpVqHqSeThDqLeVyVeEyAdIhVpElNdLlKvVvKlNlEvLvFvKlRvLnDlKvRrAhAdElHnTyIaFyAeSyNqThSqSfLdQqIqTvSsIrAlNvAsThTpRnQlDqRrFyAwGyLwHhFaFdNpPpVrPvVvMaKqLeViEeVt...
KIIVKHVTVIGGGLMGAGIAQVAAATGHTVVLVDQTEDILAKSKKGIEESLRKVAKKKFAENPKAGDEFVEKTLSTIATSTDAASVVHSTDLVVEAIVENLKVKNELFKRLDKRAAEHTIFASNTSSLQITSIANATTRQDRFAGLHFFNPVPVMKLVEVIKTPMTSQKTFESLVDFSKALGKHPVSCKDTPGFIVNRLLVPYLMEAIRLYERGDASKEDIDTAMKLGAGYPMGPFELLDYVGLDTTKFIVDGWHEMDAENPLHQPSPSLNKLVAENKFGKKTGEGFYKYK
3HAD_1_k12
1
-9.3
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444675
Q99036
[CH2][Branch2][Ring1][N][C@H1][Branch2][Ring1][=Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][OH0][H][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C
IdDdClGvHlVlDcSvLlVqRvPqCcLqScYqVqQlGvGhPdGdPdSdGlQsCnClDvGsVvKvNvLqHvNvQpAqRdSdQlSvDsRqQlSvAsClNvCsLvKlGvIvAqRvGvIrHpNnLgNrEfDvNsAvRqSvInPcPvKvCsGpVnNdLdPpYdTgIdSdLsNpIdDdCsSnRvVd
IDCGHVDSLVRPCLSYVQGGPGPSGQCCDGVKNLHNQARSQSDRQSACNCLKGIARGIHNLNEDNARSIPPKCGVNLPYTISLNIDCSRV
1BWO_1_k12
2
-6.9
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174
P00760
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
DdNpRfPpEdIvSvNqRfLqFaRdSwNpAlVvEvKvEvIlLvRvVlQlKvLlLaKpNdAvKlLlAsWlMlFlTvNrCfFqPcNnTqLrDgTaTfVwHdFwRdKqGdSpDvGrKaPiDaTiFfVgYaTqGwDvIpHgAwMgWfLlRvDlSlGlAlQlVcWvPlYvVlQlLvAcNvSvDtPvErLsKlEsMsLlAlGnVsIlLlRnQlFlKvCvIcNlIvDpPvYqAaNgAtFfNhDpGdAfIdPcDpGaHpWcMpSpDwLpTwDdMdKdPrEgLgHnEgRrKaWgEaIlDvSsLlClYsPsLlRlLsAvYlHsYnWcKvTn...
DNRPEISNRLFRSNAVEKEILRVQKLLKNAKLAWMFTNCFPNTLDTTVHFRKGSDGKPDTFVYTGDIHAMWLRDSGAQVWPYVQLANSDPELKEMLAGVILRQFKCINIDPYANAFNDGAIPDGHWMSDLTDMKPELHERKWEIDSLCYPLRLAYHYWKTTGDASIFNEEWIQAITNVLKTFKEQQRKDGVGPYKFQRKTERALDTVSNDGLGAPVKPVGLIVSSFRPSDDATTLQFLVPSNFFAVSSLRKAAEILEKVNKKTALSKECKDLAQEVETALKKYAVYNHPKYGKIYAFEVDGFGNHHLMDDANVPSLLAMP...
3P2C_1_k12
0
-2.9
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11987686
P77258
[CH1][=CH1][CH0][=Branch1][C][=OH0][CH1][=CH0][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][O][Ring1][=Branch1][CH3][CH1][Branch1][Ring1][OH0][H][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][O][CH2][CH2][C@][Ring1][=Branch1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO
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1H61_2_k12
1
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449085
P19549
[P@][Branch1][C][CH3][=Branch1][C][=OH0][Branch1][Ring2][OH0][CH2][CH3][OH0][H]
CCO[P@](C)(=O)O
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8P7T_2_k12
0
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s607
P03367
[CH2][CH2][NH0][Branch1][S][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][NH0][Branch1][C][H][NH0][Ring1][Branch2][H][CH2][CH2][NH0][Ring1][#C][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][C@H1][CH2][CH2][Ring1][Ring1][CH1][=CH1][Ring1][=Branch2]
O=C(Cc1ccc(C2CC2)cc1)N1CCN(C2=CC=C(Cl)NN2)CC1
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7UE4_2_k12
2
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s867
O08795
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6HQB_4_k12
1
-8.5
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679
P00517
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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ADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE
6TOI_1_k12
0
-1.6
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174
O96017
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRHRLSRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWEEFY
7QZI_2_k12
0
-2.7
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753
O00408
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6OE1_1_k12
0
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753
Q9X024
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3RS8_2_k12
0
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s700
P42556
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COC1=C2C=C(Oc3c(C)cc(C(=O)c4cccc(C)c4)cc3C)C=CC2C(O)=C(C(=O)NCC(=O)O)N1
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7WMN_1_k12
1
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s74
P49841
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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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ADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGD...
7PSC_2_k12
1
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s1
P0A2K1
[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
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TQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI
2R56_1_k12
1
-7.5
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445318
P05979
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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1CQE_1_k12
0
-4.5
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s664
O59493
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2EJU_2_k12
1
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92209568
P49841
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1X1Z_2_k12
1
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284
P24863
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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4F7S_3_k12
0
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174
P09874
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8FZ1_2_k12
0
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446996
673268
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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5JSE_2_k12
0
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753
P07337
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SKFDVEQLLSELNQDEKISLLSAVDFWHTKKIERLGIPAVRVSDGPNGIRGTKFFDGVPSGCFPNGTGLASTFDRDLLETAGKLMAKESIAKNAAVILGPTTNMQRGPLGGRGFESFSEDPYLAGMATSSVVKGMQGEGIAATVKHFVCNDLEDQRFSSNSIVSERALREIYLEPFRLAVKHANPVCIMTAYNKVNGEHCSQSKKLLIDILRDEWKWDGMLMSDWFGTYTTAAAIKNGLDIEFPGPTRWRTRALVSHSLNSREQITTEDVDDRVRQVLKMIKFVVDNLEKTGIVENGPESTSNNTKETSDLLRKIAADSI...
3ABZ_1_k12
0
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679
Q9I685
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8CFR_4_k12
0
-1.9
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3240229
O60885
[CH2][Branch2][Ring1][#Branch1][SH0][CH0][=CH1][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring1][CH2][CH3][CH0][=CH0][Ring1][=Branch2][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][NH0][Branch1][=Branch2][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][CH2][Ring1][N]
CCn1c(=O)cc(SCC(=O)N2CCN(C3CCCCC3)CC2)c2ccccc21
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6G0E_2_k12
1
-7.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
169452761
P24397
[NH0][Branch1][#C][CH2][CH0][=CH0][Branch1][Ring2][OH0][CH2][CH3][CH1][=CH1][CH1][=CH1][Ring1][=Branch2][CH0][=Branch1][C][=OH0][C@@H1][Branch1][Ring1][OH0][H][CH0][=CH1][CH0][Branch1][C][BrH0][=CH1][CH1][=CH0][Ring2][Ring1][#Branch1][Ring1][#Branch1]
CCOc1ccccc1CN1C(=O)[C@@H](O)c2cc(Br)ccc21
SdGaFdRdKqMdAaFpPdScGpKlVqElGlCqMwVkQwVkTaCaGpThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLaNpPhNdYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQqAqGpNhVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGhViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GDY_2_k12
2
-6.5
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s897
P07986
[C@@H1][Branch2][Ring2][N][OH0][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][OH0][C@H1][C@H1][Branch1][Ring1][OH0][H][CH2][NH0][Branch1][C][H][CH2][C@@H1][Ring1][=Branch2][CH2][OH0][H][OH0][C@@H1][Ring2][Ring1][#Branch1][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1...
OC[C@H]1CNC[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
AdTpTeLqKqEvAlAqDvGvAlGqRfDfFeGeFeAaLdDqPlNvRcLcSvEvAvQlYqKvAvIcArDlSpEhFgNqLeVyVeAhElNpAcMqKeWqDcAnTfEdPvSdQqNpSdFgSdFnGpArGvDvRsVrAlSvYvAcAvDvTsGvKhEaLyYaGyHdTaLlVaWdHqSpQpLhPhDvWnAlKlNpLdNaGdSvAvFnElSvAsMsVlNvHsVlTqKvVsAlDlHvFcEaGpKrVhAqSeWyDqVlVaNeEqAqFfAdDvGqGaGdRgRdQdDrSgAsFcQcQvKrLpGnNdGcYsIvElTvAsFqRvAsAnRcAvAn...
ATTLKEAADGAGRDFGFALDPNRLSEAQYKAIADSEFNLVVAENAMKWDATEPSQNSFSFGAGDRVASYAADTGKELYGHTLVWHSQLPDWAKNLNGSAFESAMVNHVTKVADHFEGKVASWDVVNEAFADGGGRRQDSAFQQKLGNGYIETAFRAARAADPTAKLCINDYNVEGINAKSNSLYDLVKDFKARGVPLDCVGFQSHLIVGQVPGDFRQNLQRFADLGVDVRITELDIRMRTPSDATKLATQAADYKKVVQACMQVTRCQGVTVWGITDKYSWVPDVFPGEGAALVWDASYAKKPAYAAVMEAFGA
3CUG_1_k12
1
-7.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
s637
B8XA40
[CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH0][NH0][Branch1][C][H][CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][Branch1][#Branch2][NH0][Branch1][C][H][C@@H1][CH2][CH2][Ring1][Ring1][=CH0][Ring2][Ring1][Ring1][CH2][Ring2][Ring1][#Branch2]
NC1=CCC2=C(NC3CC3)NC(c3ccccc3)NC2=C1
EdRdPaTdFwYdRwQdEdLdNdKhTdIiWdEiVdPhEpRqYwQdNdLwSdPwVdGdSeYcGfStVkCtAwAtFqDgTnKvTqGrLaRiVkAiVkKtKkLrSpRqPcFqQpSfIlIvHsAlKlRvTlYlRvEvLlRqLvLqKcHfMdKdHaEqNqVaIwGhLfLqDaVkFdTdPpAdRpSdLlEvEvFdNgDiViYmLtVmTtHhLdMfGdAaDfLqNpQaKaLdTdDlDvHlVlQlFvLlIlYlQsIvLlRlGsLlKqYaIcHvSlAqDqIhIaHlRqDqLdKdPrSrNqLwAgVaNhEpDvCrErLiKhIgLhDnAvTs...
ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEV...
4EH5_1_k12
1
-9.9
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5RC7_5_k12
0
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753
Q9UIF8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7F5M_1_k12
0
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679
P07550
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5RZ2_3_k12
0
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2406
P11838
[SH0][Branch2][Ring1][Ring1][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][ClH0][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch2][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][ClH0][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch2]
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
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EFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISGFTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDALLALWRVERKQLKNIITVVIKCSLEIHGLFETQEWEEGLDIRVKIGLAAGHISMLVFGDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESVPDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLACTLKPDPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKAEEIGPAIQDAYMHITSVLK...
5D0R_5_k12
1
-7.9
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8117
P49424
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DETIAIVDADATAETRSLLSYLDGVRGEGILFGHHGTTSSGLTTGPTDGTTSDVKNVTGDFPAVFGWSTSIIEGNQRPGLAENTRDENIALFADYIRKADAIGGVNTVGAGVENFVTGGSFYDDTLRAVLPGGSHHAELVAYLDDIAELADASRRDDGTLIPIVFRPWHENAGSWFWWGAAYGSPGEYQELYRFTVEYLRDVKGVSNFLYAWGPGGGFGGNRDVYLRTYPGDAFVDVLGLDTYDSTGSDAFLAGLVADLRMIAEIADEKGKVSAFTRFGVSGGVGTNGSSPAQWFTKVLAAIKADPVASRNAYMETGENA...
3TP4_2_k12
0
-3.3
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311
P22869
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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5E12_1_k12
0
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s527
P42212
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8BVG_1_k12
2
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s126
P00178
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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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STRRATSLELPMAMRFRHLKKTSKEAVGVYRSAIHGRGLFCKRNIDAGEMVIEYSGIVIRSVLTDKREKFYDGKGIGCYMFRMDDFDVVDATMHGNAARFINHSCEPNCFSRVIHVEGQKHIVIFALRRILRGEELTYDYKFPIEDAKLPCNCGAKRCRRFLNSTRRATSLELPMAMRFRHLKKTSKEAVGVYRSAIHGRGLFCKRNIDAGEMVIEYSGIVIRSVLTDKREKFYDGKGIGCYMFRMDDFDVVDATMHGNAARFINHSCEPNCFSRVIHVEGQKHIVIFALRRILRGEELTYDYKFPIESNKLPCNCGAKR...
7BRE_1_k12
1
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O43765
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4GOF_1_k12
0
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s552
135165
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1IYE_1_k12
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3776
Q6FCH1
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6ACS_3_k12
0
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MIIPALNLIDGTVVRLQRDYGNDPLPRLQDYAAQGAGVLHLVDLTGAKDPAKRQIPLIKTLVAGVNVPVQVGGGVRTEEDVAALLKAGVARVVIGSTAVKSPDVVKGWFERFGAQALVLALDVRIDEHGTKQVAVSGWQENSGVSLEQLVETYLPVGLKHVLCTDISNVSLYEEVCARYPQIAFQSSGGIGDIDDIAALRGTGVRGVIVGRALLEGKFTVKEAIQCWQN
5AHF_1_k12
0
-2.6
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679
P09979
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
EdSaVdTaAlNaIpEvNvVlKvKqVqAlHvHvIvQcKvLvTdSvIfVqPaEqIeGeIeIeCeGaSqGlLaGpKcLvAlDvGqVfKpDpKkIdTkIaPfYqTvKnIgPpNrFqPdQwTdSdVdVpGhHgStGwNiLwImFwGhTdLfSlGnRgKtVyVtVyMtQrGgRaFdHfMvYvEvGvYdSaNlDrTnVrAlLsPvIlRsVnMsKvLvLsGnVyKaIaLyMeVySeNyAaAwGaGfLlNpRpSvLaKdLaGqDaFkVaIkLeKqDeHeIdYeLvPcGvLvGvLpNnNqIsLcVpGdPdNhQrEvAvFqGaTdRnFdPf...
ESVTANIENVKKVAHHIQKLTSIVPEIGIICGSGLGKLADGVKDKITIPYTKIPNFPQTSVVGHSGNLIFGTLSGRKVVVMQGRFHMYEGYSNDTVALPIRVMKLLGVKILMVSNAAGGLNRSLKLGDFVILKDHIYLPGLGLNNILVGPNQEAFGTRFPALSNAYDRDLRKLAVQVAEENGFGNLVHQGVYVMNGGPCYETPAECTMLLNMGCDVVGMSTIPEVVIARHCGIQVFAVSLVTNISVLDVESDLKPNHEEVLATGAQRAELMQSWFEKIIEKLPKD
3E9R_1_k12
0
-2.6
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174
P01008
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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QSTVDTRQMPIQRVGVRAVRHPLTVRTAEGETQATVGTWNLDVHLPADQKGTHMSRFVALLEERGGPLTADAFRTMLATMLEKLEARAGRIEVSFPYFVNKTAPVSGVRSLLDYEVTLTGDVRDGLTRVFAKVLVPVTSLAPSKKISQYGAHNQRSHVTIDAELAADVPVEDLIRIAEEEASCELWGLLKRPDEKFVTERAYENPKFVEDLVRDVARRLDADERIVAYVLEAENFESIHNHSAYALIERDKRR
8G8V_1_k12
0
-2.8
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753
P52699
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SSVALIVGVTGIVGNSLAEILPLADTPSGPWKVYGVARRPRPAWNEDNPINYIRCDISDPKDTQEKLSPLTDITHVFYVTWANRSTEVERCEANGKMLKNVLDVVIPNCPDLKHISLQTGRKHYVGPFELIGKIETHDPPFTEDLPRLKFDNFYYTQEDLLFEEVEKKEGLTWSVHRPGNIFGFSPYSMMNLVGTLCVYAAICKHEGKVLRFPGCKAAWDGYSDCSDADLIAEHHIWAAVDPYAKNEAFNVSNGDVFKWKHFWKVLAEQFGVECGEYEEGENLKLQDLMKGKEPVWEEIVRENGLASTNLEDVAVWWFSD...
5MLH_3_k12
0
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5231521
Q06187
[NH0][Branch1][C][H][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][CH1][=CH1][Ring1][N]
NC(=O)C1=CC=CNC1
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IVPTRELENVFLGRCKDYEITRYLDILPRVRSDCSALWKDFFKAFSFKNPCDLDLGSYKDFFTSAQQQLPKNKVMFWSGVYDEAHDYANTGRKYITLEDTLPGYMLNSLVWCGQRANPGFNEKVCPDFKTCPVQARESFWGMASSSYAHSAEGEVTYMVDGSNPKVPAYRPDSFFGKYELPNLTNKVTRVKVIVLHRLGEKIIEKCGAGSLLDLEKLVKAKHFAFDCVENPRAVLFLLCSDNPNARECRLA
3I9J_2_k12
2
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445318
A0A4P7TN82
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3O0E_1_k12
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4HFI_3_k12
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78798
Q24451
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OCCOCCOCCOCCOCCOCCOCCOCCO
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8DP2_3_k12
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11096158
O60885
[C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Ring2]
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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NPCLTGPRTCKDLLDRGHFLSGWHTIYLPDCRPLTVLCDMDTDGGGWTVFQRRVDGSVDFYRDWATYKQGFGSRLGEFWLGNDNIHALTAQGTSELRTDLVDFEDNYQFAKYRSFKVADEAEKYNLVLGAFVEGSAGDSLTFHNNQSFSTKDQDNDLNTGNCAVMFQGAWWYKNCHTSNLNGRYLRGTHGSFANGINWKSGKGYNYSYKVSEMKVRPA
2J0G_1_k12
0
-4.2
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s657
P33981
[C@@H1][Branch2][Ring2][Branch1][NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][Ring1][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][CH2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][C@@H1][Branch1][C][CH3][CH3][H][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1...
CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)[C@H]1O[C@@H]1Cc1ccccc1
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
3TOF_3_k12
1
-9.8
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s124
P07711
[C@][Branch1][C][FH0][Branch1][C][FH0][Branch1][P][C@H1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][Ring1][#Branch2][SH0][CH1][NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH1][=CH1][NH0][Ring1][Branch2][H]
CC1C=CNC(SC(F)(F)[C@H]2Nc3ccccc3O2)N1
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2YKM_1_k12
1
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s836
P02766
[NH0][Branch1][S][CH0][Branch1][N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][=OH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][=Branch2]
COC1C=CC(NC(=O)Nc2cccs2)=CN1
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5RWH_1_k12
2
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s655
P0A2K1
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CC1=C(O)C(C[NH+]=C(C[C@]2(O)C(=O)Nc3ccccc32)C(=O)O)=C(COP(=O)(O)O)CN1
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6XT0_4_k12
1
-12.7
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79718
Q70LL3
[CH2][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCO
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MNYPAEPFRIKSVETVSMIPRDERLKKMQEAGYNTFLLNSKDIYIDLLTDSGTNAMSDKQWAGMMMGDEAYAGSENFYHLERTVQELFGFKHIVPTHQGRGAENLLSQLAIKPGQYVAGNMYFTTTRYHQEKNGAVFVDIVRDEAHDAGLNIAFKGDIDLKKLQKLIDEKGAENIAYICLAVTVNLAGGQPVSMANMRAVRELTEAHGIKVFYDATRCVENAYFIKEQEQGFENKSIAEIVHEMFSYADGCTMSGKKDCLVNIGGFLCMNDDEMFSSAKELVVVYEGMPSYGGLAGRDMEAMAIGLREAMQYEYIEHRVK...
2VLF_1_k12
0
-2.9
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356
P28845
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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VSPPPPIADEPLTVNTGIYLIECYSLDDKAETFKVNAFLSLSWKDRRLAFDPVRSGVRVKTYEPEAIWIPEIRFVNVENARDADVVDISVSPDGTVQYLERFSARVLSPLDFRRYPFDSQTLHIYLIVRSVDTRNIVLAVDLEKVGKNDDVFLTGWDIESFTAVVKPANFALEDRLESKLDYQLRISRQYFSYIPNIILPMLFILFISWTAFWSTSYEANVTLVVSTLIAHIFFNILVETNLPKTPYMTYTGAIIFMIYLFYFVAVIEVTVQHYLKVESQPARAASITRASRIAFPVVFLLANIILAFLFFVSPPPPIAD...
4IL9_2_k12
0
-3.7
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753
Q6JHU9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
6VJ3_1_k12
0
-4
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90655273
P06010
[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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7SH4_4_k12
0
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s750
P11838
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CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)N(CN)Cc1ccccc1)C(C)(C)C
SdGaFdRdKfMdAaFdPdScGvKlVqElGlCfMwVkQwVkTaCaGpThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLaNpPhNdYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQdAdGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKmLtKgVtDdTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCaYaNrGrShPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGFRKMAFPSGKVEGCMVQV...
8QDC_1_k12
1
-7.3
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174
Q9F234
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8PJG_1_k12
0
-2.5
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753
Q06365
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdNvAvEvTvVvAvAvIvKvTvLvIvQvQvLvAlQvSpTdDdQpFqGvRvAvEvIvNvDlAvLvRvEvLvQcYvSvLpEdTdPpFvDrTvVvMvRcMvSvLpDpTvAvQvVlAvVlAlRvIvGcSvDvLqGvLnFlKvHvLqSqQpCdApSdPfQaSaAlEvEvLsAcDvHvLrGvChGdRsEvLvMsSlRvLsLvRvYvMcAcSvVvRqMcVwQpQaTdDpDvIgKtYiIhShSgNpInTsQnTqLcAnVqPlGlLsEvAlGvMsRvHcAcFvEpNpLqWpPlVlLvMvAqLqPvDvFlLcAvEvRvKvYnPdDqIqVf...
SNAETVAAIKTLIQQLAQSTDQFGRAEINDALRELQYSLETPFDTVMRMSLDTAQVAVARIGSDLGLFKHLSQCASPQSAEELADHLGCGRELMSRLLRYMASVRMVQQTDDIKYISSNITQTLAVPGLEAGMRHAFENLWPVLMALPDFLAERKYPDIVDAKDTAFQKAFNTDQDCFHWLATQPTRIANFKVLLTDERTPNFLSTFPLEKELGSWSAEPEKALFVDIGGGMGHACIRLREKYPNQPGRVILQDLPPVLQAAQATLPLSGIESMPHNFHTPQPVQGAKFYFLRLILRDFPDHQALEILQNIVPAMDAESR...
6IX9_3_k12
0
-3.2
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753
P0AEX9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdEeFfTeIqDaFlSqTaQlQvSsYrVvSvSrLlNlSvIvRcTvEvIfSwTaPaLqEpHqIqSdQdGdTsTqShVaStVaIgNdHdTdPdPfGqSdYwFyAkVyDfIyRhGcLlDpVhYpQdApRpFlDgHqLkRiLfIiIaEgQrNqNaLrYdVgAqGfFiVaNrTnAvTqNqTeFtYqRgFaSqDvFrTpHsIhSdVdPpGpVgThTyVqSaMaTpThDhSdSdYpTvTrLlQcRvVqAqAvLhEdRlSaGfMdQkIdSaRsHvSvLqVsSvSlYsLvAvLvMnEpFdSdGdNrTyMdThRnDsAvSsRsAsVvLsRr...
REFTIDFSTQQSYVSSLNSIRTEISTPLEHISQGTTSVSVINHTPPGSYFAVDIRGLDVYQARFDHLRLIIEQNNLYVAGFVNTATNTFYRFSDFTHISVPGVTTVSMTTDSSYTTLQRVAALERSGMQISRHSLVSSYLALMEFSGNTMTRDASRAVLRFVTVTAEALRFRQIQREFRQALSETAPVYTMTPGDVDLTLNWGRISNVLPEYRGEDGVRVGRISFNNISAILGTVAVILNCHQPECQITGDRPVIKINNTLWESNTAAAFLNRKSQFLYTTGKADCAKGKIEFSKYNEDDTFTVKVDGKEYWTSRWNLQP...
7VHF_2_k12
0
-3
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174
P11309
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdTdPpMqQlQvKlLqNvEqVlYlEcAlVlKqNcYdTdDdKpRvGrRhRrLlSlApIvFqLaRdLdPdSdRcSvEvLpPvDvYlYcLvTqIaKpKdPeMaDgMsEvKvIlRvSvHcMsMvAvNvKvYdQpDgInDvSvMsVlEvDrFlVvMsMnFlNvNsAqCpTrYvNdEpPcEpSdLpInYnKvDsAsLvVvLsHnKvVsLsLvEvTsRvRvDvLvEd
MTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKPMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLHKVLLETRRDLE
6ZS4_1_k12
0
-2.1
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174
P24324
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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YNIQKEIDRLNEVAKNLNESLIDLQELYNIQKEIDRLNEVAKNLNESLIDLQEL
7OWX_1_k12
0
-2.4
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s589
P10474
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O]...
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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9BA7_1_k12
1
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s973
P0A4F8
[C@H1][Branch1][#C][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][H]
C[C@@H](N[C@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O
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5ORG_4_k12
1
-8.6
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867
P67693
[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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TQVLFEHPLNEKMRTWLRIEFLIQQLSINLPIADHAGALHFFRNISDLLDVFERGEVRTELLKELERQQRKLQAWVEVPGVDQDRIEALRQQLKSAGSVLISAPRIGQQLREDRLIALVRQRLSIPGGCCSFDLPTLHIWLHLQQAQRDAQIESWLASLNPLTQALTLVLDLIRNSAPFRKQTSLNGFYQDNGDDADLLRLMLTLDSQLYPQISGHKSRFAIRFMPLDSENGLVPERLDFELACC
5GNP_1_k12
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5TTK_1_k12
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Q6NSJ0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8J51_1_k12
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90655273
P24863
[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
SdTdPdPdAdPqTdAlElDnLvAlRlAvQvIqPdEpQdQlRlDlQlVlAqScLlMeMeVaGeVdAqNfYlDvQrAqLlDvAsLvNvQsGrVhGqGeIyFeIdGeSlWnThDdElNcLlLqTpEpPvGcRrNhIvEvAvLsRcEvAvVnGvRdDdFhSaVySeIyDaFqEaGaGdRdVhQgRnAcTcNvIpLlGnDhFhPhSfPlRqVcMcAlQvTpMhTdPlEqQvVlElDqLvAlElIvLsGlTlGsLvAvAvHsGpVhTqVeNyFaAdPdVeVlDaVqDpAsWnGdLpPvFvSvNgDdPsAvVsAsAlTsYnArTqAs...
STPPAPTAEDLARAQIPEQQRDQVASLMMVGVANYDQALDALNQGVGGIFIGSWTDENLLTEPGRNIEALREAVGRDFSVSIDFEGGRVQRATNILGDFPSPRVMAQTMTPEQVEDLAEILGTGLAAHGVTVNFAPVVDVDAWGLPFSNDPAVAATYATAFAKGLSKVGITPVFKHFPGHGTPALDELKTYDLIPYGQALSETDGAVMVGHMIVPGLGTDGVPSSIDPATYQLLRSGDYPGGVPFDGVIYTDDLSGMHSPAEAVLASLKAGADQALWIDYGSLGSAIDRVDAAVSSGEYPQEQMLASALRVQLLYIPTAE...
5IOB_1_k12
0
-3.7
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753
P28039
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GTENLYFQSMMTANPTSIHQRLDRRLSGFSLEQPFYTSPEVYALDLQHIFYKQWLYAVPVCQLAKAGSYTTLRVGAYEVVIVRSRDGEVRAFHNSCRHRGSLICKARQGQVAKLVCPYHQWTYELDGKLIWANDMGPDFDASKYGLKPVNLRNLDGLIYICLSDTPPDFQTFAQLARPYLEVHDLKDAKVAFTSTIIEKGNWKLVWENNRECYHCSSNHPALCRSFPDPEVAGVQADGGVSKKLQAHFDRCEAAGTPAQFVLAGDGQYRLARMPLQEKALSYTMDGKAAVSRHLGRVAPPDAGTLLMFHYPSTWNHFLPD...
4QUP_2_k12
0
-3.6
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s669
P62262
[C@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][...
CCCCCCCC=CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC=CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
2ZXW_5_k12
2
-6
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174
A2RI47
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3CIH_1_k12
0
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45281255
Q2NRL9
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NAQIHPSAVIHEGVIIEDDVYIGPNCIIGYPPEDKAVFPQTPYTVHICSGTKITGNVTIDAGTIKNTYIGNDCFLMKGAYVAHDVVIGNNVTLSSHVMLGGHVEVMEGANLGMGCIIHQRQKIWHYCMIGMGAIVTKKLVIEPFSIYVGNPAKKIGTNDKGIEKSGIDERAMATIQEEFNARNAQIHPSAVIHEGVIIEDDVYIGPNCIIGYPPEDKAVFPQTPYTVHICSGTKITGNVTIDAGTIKNTYIGNDCFLMKGAYVAHDVVIGNNVTLSSHVMLGGHVEVMEGANLGMGCIIHQRQKIWHYCMIGMGAIVTKK...
8E62_1_k12
1
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s95
B0U232
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NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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5V96_2_k12
1
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753
C6CBG9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4IHC_1_k12
0
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s223
P00734
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6FWC_1_k12
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17472
Q9H7B4
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OCCOCCOCCOCCOCCOCCO
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7X5E_1_k12
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s227
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1VD1_1_k12
2
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P9WNX1
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1SX6_4_k12
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78225628
P20871
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4AE4_1_k12
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64960
Q9Y233
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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2BN0_1_k12
0
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284
Q07889
[CH1][=Branch1][C][=OH0][OH0][H]
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6D5G_1_k12
0
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s680
Q96XT2
[NH0][Branch1][C][H][CH2][CH1][=CH0][CH0][=CH0][Branch1][N][NH0][Branch1][C][H][CH1][=CH0][Ring1][#Branch1][CH2][Ring1][N][SH0][CH1][=CH1][Ring1][#Branch2]
C1=C2CNCC=C2c2ccsc2N1
QdSwMdSdVfKdGpRwIiYwSdIfLdKaQwIdGdSdGpGdSqSkKtVwFtQwVtLaNiEpKvKgQdIiYwAiIkKiYkVhNfLlEpEpApDdNvQqTlLvDvSlYvRvNvEfIvAvYvLlNvKvLcQvQvHpSdDpKqIaIwRaLfYdDdYwEdIdTdDnQgYiIiYiMtVtMtEhCdGfNdIfDqLqNvSvWvLlKvKpKdKpSaIdDdPlWvElRlKlSqYaWlKlNsMlLlEsAqVlHvTvIvHvQvHvGpIaVdHlSqDdLdKdPsArNqFwLgIhVhDpGsMhLiKhLgIhDtFsGvIsArNpQvVdGpTdVpNl...
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQVGTVNYMPPEAIKDISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ
4BI2_2_k12
2
-5.9
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753
P56419
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdKeVeWaLeVaGaAcYlGdIlVlSnTlTlAlMvVlGvAlRvAcIvEvRvGpInAdPdKlIpGlLfVpScEpLpPpHlFnEpGvIlEcKvYqAfPnFsSdFyEdFyGeGyHeEdIfRdLdLdSqNwAnYlEvAsAnKvEvHlWcEvLqNpRvHpFdDpRvEvIsLsEvAsVcKpSvDvLgEnGpIyVgAyRdKaGeTaAqLqNqCqGdSpGlIvKvElLsGpDhItKdThLpEvGvEvGvLdSfLlAvErMrVlSvRvIlElEvDvIvKvSvFvAdDdDlElTyVaVyIeNyVpAhSaTfEgPfLaPaNdYdSdEcEqYc...
MKVWLVGAYGIVSTTAMVGARAIERGIAPKIGLVSELPHFEGIEKYAPFSFEFGGHEIRLLSNAYEAAKEHWELNRHFDREILEAVKSDLEGIVARKGTALNCGSGIKELGDIKTLEGEGLSLAEMVSRIEEDIKSFADDETVVINVASTEPLPNYSEEYHGSLEGFERMIDEDRKEYASASMLYAYAALKLGLPYANFTPSPGSAIPALKELAEKKGVPHAGNDGKTGETLVKTTLAPMFAYRNMEVVGWMSYNILGDYDGKVLSARDNKESKVLSKDKVLEKMLGYSPYSITEIQYFPSLVDNKTAFDFVHFKGFLGK...
3QVX_1_k12
0
-2.4
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8117
Q9Y697
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
YdPdQdPdKdVpLpTdPdCqRdKpDpVdLdVqVaTdPpWvLgAfPgIaVdWaEpGrTpFdNdIvDvIvLvNvEvQvFcRvLvQvNlTaTeIeGeLeTeVeFeAqIeKdKpYsVlAvFlLqKvLqFaLvEvTqAcEqKvHaFpMaVpGpHgRaVyHeYyYeVyFeTyDcQdPpAvAsVnPdRdVhTdLhGdTpGnRyQdLySdVyLhEyVdGpRdRpMlEvMvIlSvGvCvEqRvRvFcLvSpEpVgDfYkLyVkCyVaDyVrDqMkEgFfRdDhHhVdGhVcEvIvLeTaPaLwFeGfTeLaHdPlSvFdYpGvShSdRq...
YPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVGRRMEMISGCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPSFYGSSREAFTYERRPQSQAYIPKDEGDFYYMGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVP
4FRE_1_k12
0
-3.4
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3776
P25440
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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5IGJ_3_k12
0
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667550
P42556
[CH0][Branch1][O][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][Ring2][Ring1][Ring2]
C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
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6OCK_5_k12
1
-7.7
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s107
Q07011
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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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SMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVDDSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGVLSLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDLLSMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVDDSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIA...
7RF0_1_k12
1
-8.6
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6335306
P26215
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][N][C@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][C]
O=C(O)[C@@H](O)[C@@H]1O[C@H](O)[C@H](O)[C@H]1O
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CTVKSVDDAKDIAGCSAVTLNGFTVPAGNTLVLNPDKGATVTMAGDITFAKTTLDGPLFTIDGTGINFVGADHIFDGNGALYWDGKGTNNGTHKPHPFLKIKGSGTYKKFEVLNSPAQAISVGPTDAHLTLDGITVDDFAGDTKNLGHNTDGFDVSANNVTIQNCIVKNQDDCIAINDGNNIRFENNQCSGGHGISIGSIATGKHVSNVVIKGNTVTRSMYGVRIKAQRTATSASVSGVTYDANTISGIAKYGVLISQSYPDDVGNPGTGAPFSDVNFTGGATTIKVNNAATRVTVECGNCSGNWNWSQLTVTGGKAGTI...
1KCD_1_k12
2
-5.8
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s1123
O31567
[C@@H1][Branch2][Ring2][Ring1][CH2][OH0][S@@][Branch2][Ring1][#Branch1][NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][C@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][H][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0]...
CC(C)(C)[C@@H](O)C(=O)NS(O)(O)OC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
IdPdAdFfHdPaGlEaLaNdVeYdSaAaPlGqDvVlAlDvVvSlRvAvLlRvLvTvGpRaRfVeMeLeVePeTeMqGdAlLdHdEvGqHsLvAlLqVvRvAvAqKvRpVpPpGsSyVaVyVeVySeIhFhVlNqPvMqQlFdGdApGdGcDpLsDvApYdPdRdTdPpDvDvDrLvAvQvLcRsAvEsGsVhEhIyAyFyTyPyTdTpAcAnMlYcPvDpGnLdRdTdTwVdQdPfGpPpLlAcAcEdLdEvGnGvPvRpPvTrHnFlAsGsVvLlTrVvVvLvKvLvLcQvIsVnRvPgDqReVyFeFdGeEcKfDpYl...
IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIG
3COW_1_k12
1
-10.6
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s775
Q04957
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6MU5_1_k12
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174
A6TAP7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7BRD_2_k12
0
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s124
206749
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4Q1D_1_k12
1
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6386
B0R5M0
[C@][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
CC(C)(C)O
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2WDC_3_k12
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78058
P0AEX9
[CH2][Branch1][#Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCOCCO
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2WWW_1_k12
0
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174
P0AEG4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4WF4_2_k12
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753
Q9H7B4
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6SFO_1_k12
0
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79689
B0BAN6
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OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
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4U5Q_1_k12
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