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
90263
Q9I931
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCO
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1G8I_1_k12
0
-3.1
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444205
O34918
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6RI6_1_k12
0
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64960
Q04957
[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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1L5U_1_k12
0
-3.2
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117765
Q02251
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79015
P15090
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13548560
P33644
[CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][CH3][=CH1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][P][Ring1][=Branch1]
COC(=O)Cc1cc(=O)[nH]c2ccccc12
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PIVQNGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAATETLLVQNANPDCKTILKALGPGATLEEMMTACQ
8QV1_1_k12
2
-6.8
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s280
Q5XC60
[CH0][Branch2][Ring1][#Branch2][CH0][=CH1][CH0][Branch1][=N][NH0][Branch1][C][H][S@][Branch1][C][CH3][=Branch1][C][=OH0][=OH0][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][=N][=CH1][CH0][Branch1][N][NH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][H][=CH0][NH0][Branch1][=Branch1][NH0][Ring2][Ring1][#Branch2][H...
CCOC(=O)NC1=C2NNC(C)N2NC(c2ccc(C)c(NS(C)(=O)=O)c2)=C1
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7LB4_1_k12
1
-7.6
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s150
P31939
[C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=N][NH0][CH0][=CH0][Branch1][P][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Ring1][=Branch2][H][NH0][Branch1][C][H][CH2][Ring1][=C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][N...
O=c1[nH]c2c(c(=O)[nH]1)NCN2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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GQLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSELTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNLYPFVKTVASPGVTVEEAVEQIDIGGVTLLRAAAKNHARVTVVCEPEDYVVVSTEMQSSESKDTSLETRRQLALKAFTHTAQYDEAISDYFRKQYSKGVSQMPLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINLCDALNAWQLVKELKEALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPISAAYARARGADRMSSFGDFVALSD...
1P4R_1_k12
1
-11.1
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P18891
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6T9A_3_k12
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753
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OCC(O)CO
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5WLO_2_k12
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P0C0Y7
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Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccccc2c1=O
SdMaNdPdPdPdPdEdTqSdNdPvNpKqPdKfRdQdTwNvQlLlQvYlLcLqRpVpVqLlKvTvLlWcKvHdQpFlAqWvPcFqQlQdPwVdDgAcVvKvLvNvLpPvDcYlYcKvIfIqKvTpPtMaDgMvGvTsIlKnKsRnLsEvNvNrYvYdWhNdApQvEvCsIvQvDrFlNvTsMnFlTvNsCqYpIrYpNdKdPpGpDpDpInVnLvMsAsEvAvLsEvKvLsFnLvQvKsIvNvEpLrPdTdEtEd
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8E3W_2_k12
1
-8.8
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172502
P33038
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C=C(O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O)C(=O)O
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MDKFRVQGPTRLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDIDTTMKLLTQLGTKVERDGSVWIDASNVNNFSAPYDLVKTMRASIWALGPLVARFGQGQVSLPGGCAIGARPVDLHIFGLEKLGAEIKLEEGYVKASVNGRLKGAHIVMDKVSVGATVTIMSAATLAEGTTIIENAAREPEIVDTANFLVALGAKISGQGTDRITIEGVERLGGGVYRVLPDRIETGTFLVAAAISGGKIVCRNAQPDTLDAVLAKLREAGADIETGEDWISLDMHGKRPKAVTVRTAPHPAFPTDMQAQFTLLNLVAEGT...
3SWQ_3_k12
1
-9.3
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174
P01011
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6FTP_1_k12
0
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445184
Q9X6P4
[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
VdEfYfRdNaWqSpKfPaQaCdQdIfTpGaFwAdPfFdSeKwDqNlSqIqRqLcSlAlGpGaDwIaWfVfTwRdElPkYeVkSaCdDaPqGpKfCiYkQiFkAtLwGtQpGqTgTtLfDlNgKvHvSqNfDqTqVvHdDqRaIdPqHnRtTfLiLwMiNdEgLgGrVhPgFrHhLpGvTiRdQgVlCgIgAaWsSaSwSeSwCyHdDrGnKpAwWiLwHiVwCgIwThGdDdDqKqNkAiTkAtSfFiIqYiDrGsRhLtVdDdSiIdGiSaWpSrQrNgIhLwRhTwQaEsSyEyCwVdChIhNrGqTkCtTkVtVkMi...
VEYRNWSKPQCQITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPGKCYQFALGQGTTLDNKHSNDTVHDRIPHRTLLMNELGVPFHLGTRQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYDGRLVDSIGSWSQNILRTQESECVCINGTCTVVMTDGSASGRADTRILFIEEGKIVHISPLSGSAQHIEECSCYPRYPGVRCICRDNWKGSNRPVVDINMEDYSIDSSYVCSGLVGDTPRNDDSSSNSNCRNPNNERGTQGVKGWAFDNGNDLWMGRTISKESRSGYETFKVIGGWSTPNSKSQVNRQVIVDNN...
3TIA_3_k12
0
-4.8
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447053
A0A386JVA3
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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QFMQNTEALCDVKGFAPFSKDNGIRIGSRGHVFVIREPFVSCSPTECRTFFLTQGSLLNDKHSNGRSPYRTLMSVEIGQSPNVYQARFEAVAWSATACHDGKKWMTIGVTGPDAKAVAVVHYGGIPTDVINSWAGDILRTQESSCTCILGECYWVMTDGPANRQAQYRAFKAKQGKIIGQVEISFNGGHIEECSCYPNDGKVECVCRDNWTGTNRPVLVISPDLSYRVGYLCAGLSSDTPRGEDSQFTGSCTSPVGNQGYGVKGFGFRQGNDVWMGRTISRTSRSGFEILKVRNGWVQTSKEQIKRQVVVDNLNRSGYSG...
4WA4_3_k12
0
-3.1
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174
P37584
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdGdEdIdSdYvAvDvFvEvKvVqDwIkRwVkGwTfIwVaEfAkVdPwFdPvEvAaRpKaPtAkIiKkVtKwItDqFqGdPdEpIlGgIiKfKiSdSmAdQnIqTvVpHpYdTdPrEvSpLrVgGgRfQiVwLmGwVrVqNpFdPdPwRdQdIrGpPpFdRtSgErViLdTtLdGfFdAqDdApNvGgDhItVdLtAdAhVdEpRdPdVdPhNrGnEdKtMdCd
SGEISYADFEKVDIRVGTIVEAVPFPEARKPAIKVKIDFGPEIGIKKSSAQITVHYTPESLVGRQVLGVVNFPPRQIGPFRSEVLTLGFADANGDIVLAAVERPVPNGEKMC
2Q2I_1_k12
0
-2.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
1102
P06996
[NH0][Branch1][C][H][Branch1][#Branch2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCNCCCN
MdDvWlKvKvIlYqEvDvRqTeCdTaAlDlEvAvVlKvSlIdKeSeGpDfReVeLeFeAaHaCeVlAfEgPdPqVrLnVvEvAnMnVvAvNvAqAvArYyKaNeVyTeVySeHyMaVeTyLpGdKqGlEpYcSlKdPpEvYsKlErNrFyTeFyEeGyWqFwTdSaPdSnTrRlGvSsIcAvEvGpHsGhQhFyVdPaVdFeFqHlEcVpPlSvLcIlRvKvDcIvFsHqVhDqVeFyMeVtMeVwSaPaPaDdHpNqGqFkCtCfVsGlVfSaSqDaYnTvMlQsAcIlKvSrAyKnIaVyLeAyEeVhNeDnQqVrPf...
MDWKKIYEDRTCTADEAVKSIKSGDRVLFAHCVAEPPVLVEAMVANAAAYKNVTVSHMVTLGKGEYSKPEYKENFTFEGWFTSPSTRGSIAEGHGQFVPVFFHEVPSLIRKDIFHVDVFMVMVSPPDHNGFCCVGVSSDYTMQAIKSAKIVLAEVNDQVPVVYGDTFVHVSEIDKFVETSHPLPEIGLPKIGEVEAAIGKHCASLIEDGSTLQLGIGAIPDAVLSQLKDKKHLGIHSEMISDGVVDLYEAGVIDCSQKSIDKGKMAITFLMGTKRLYDFAANNPKVELKPVDYINHPSVVAQCSKMVCINACLQVDFMGQ...
3GK7_2_k12
0
-4
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71940129
O60885
[CH0][=Branch1][C][=OH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][N][OH0][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][Ring1][=N][CH0][=CH0][Branch1][Ring1][CH2][CH3][CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][=CH0][Branch1][C][CH3][NH0][Ring1][O][H]
CCc1c(C(=O)Nc2cccc(OCC(N)=O)c2)[nH]c(C)c1C(C)=O
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5D24_1_k12
1
-8.3
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8117
P11838
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RCI_3_k12
0
-3.1
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446996
B9L1A9
[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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TSFTRNIVGRDGLCVDVRNGYDTDGTPLQLWPCGTQRNQRWTFDSDDTIRSMGKCMTANGLNNGSNIVIFNCSTAAENAIKWEVPIDGSIINPSSGLVMTAPRAASRTILLLEDNIYAASQGWTVTNNVKPIVASIVGYKEMCLQSNGENNGVWMEDCEATSLQQQWALYGDRTIRVNSTRGLCVTTNGYNSKDLIIILKCQGLPSQRWFFNSDGAIVNPKSRLVMDVRASNVSLREIIIFPATGNPNQQWVTQVLP
3CA4_4_k12
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s643
Q5R4M0
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4FAT_2_k12
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s601
P14697
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2YGQ_2_k12
0
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2969
P39597
[CH2][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC(=O)O
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8F4C_3_k12
0
-3.2
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1567
P51643
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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1R8S_3_k12
0
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s614
P0A3B4
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5A9W_1_k12
2
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91153130
P15500
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CC[C@]1(C)O[C@@H]1CCC(C)=CCCC(C)=CC(=O)OC
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3AOS_1_k12
1
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311
O31567
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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7UQ0_4_k12
0
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s251
P55818
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6TM3_1_k12
1
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6503
P42212
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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VSKGEELFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKRHDFFKSAMPEGYVQERTISFKDDGTYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNFNSHNVYITADKQKNGIKANFKIRHNVEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSVLSKDPNEKRDHMVLLEFVTAAGITHSKGEELFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKRHDFFKSAMPEGYVQER...
4J89_2_k12
0
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753
P23458
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPNHIADLKKEIEILRNLYHENIVKYKGICTEGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIEKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
6N79_2_k12
0
-3.4
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s4
P00327
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STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIACGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
7UHW_2_k12
1
-11.4
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679
P0C0Y8
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNsFiLwViQgAdGpNpVdQtLwRgVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGsSgPtSdGdViYgQiCwAtMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIaDdYpDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GM6_1_k12
0
-1.9
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12389
717805
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC
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TQELGANFENFIGATEGFSEIAYQFTSHILTLGYAVMLAGLLYFILTIKNVDKKFQMSNILSAVVMVSAFLLLYAQAQNWTSSFTFNEEVGRYFLDPSGDLFNNGYRYLNWLIDVPMLLFQILFVVSLTTSKFSSVRNQFWFSGAMMIITGFIGQFYEVSNLTAFLVWGAISSAFFFHILWVMKKVINEGKEGISPAGQKILSNIWILFLISWTLYPGAYLMPYLTGVDGFLYSEDGVMARQLVYTIADVSSKVIYGVLLGNLAITLSKN
6RF9_1_k12
0
-3.7
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702
P31074
[OH0][Branch1][C][H][CH2][CH3]
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4OSG_5_k12
0
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5460538
P54582
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][Se][CH3]
C[Se]CC[C@@H](N)C(=O)O
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4DLP_1_k12
0
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174
P0DOX8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4R2S_1_k12
0
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s369
Q8N6R0
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][SH0][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
CdCdEqHvHlKvAvMqIvAlGlLvAlLlLqRdNqPlEvLcLqLlEvIdPaLfAeLeLeVeVeGaLqGqGlGnSvLnPvLvFlVcHvDvHqFrPvKrSyCaIyDeAyVeEyIqDdPvSvMsLvEvVcAsTvQvWpFvGvFdSdQaSdDrRrMyKdVyHdIhAdDdGvLlDvYvIlAvSvLlAlGvGpGpEpApRhPaCeYgDqVeIyMeFyDqVfDaSdDdPpTpLaGqMfSgCqPpPgPcAvFcVqEdQqSvFnLvQvKsVvKvSsIrLyTpPqEsGhVkFyIkLgNwLgVaCgRpDpLvGvLvKvDvSvVsLvAvGsLl...
CCEHHKAMIAGLALLRNPELLLEIPLALLVVGLGGGSLPLFVHDHFPKSCIDAVEIDPSMLEVATQWFGFSQSDRMKVHIADGLDYIASLAGGGEARPCYDVIMFDVDSDPTLGMSCPPPAFVEQSFLQKVKSILTPEGVFILNLVCRDLGLKDSVLAGLKAVFPLLYVRRIEGEVNEILFCQLHPEQKLATPELLETAQALERTLRKPRGWDDTYVLSDML
5WCJ_1_k12
1
-7.1
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s889
Q9X0Z6
[OH0][Branch2][=Branch1][Branch1][P@][=Branch1][C][=OH0][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][CH2][NH0][Branch1][C][H][C@@H1][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H...
CCCC1=CC([C@H](O)C2=C([C@@H](N)O)CN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@@H](N5CN[C@@H]6[C@@H](N)NCN[C@@H]65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C=C2)=CCN1
AdGaLfLqEaGpKaReIeLeVfSeGdIdIdTaDcSlSaIlAsFvHlIlAqKqVvAnQvEvArGhAyQaLyVaLyTeGdFdDdRpLpRvLnIvQvRvIrAvDvRpLhPpDdKdAhPhLyIyEyLdDdVlQvNdEvEvHsLlAqTcLvAqEvRvVvTcAvErIvGdEpGpNaKfLhDqGeVyVeHaSeIwGfFdMaPpQlTcGqMfGqTpNhQdFlFvDpAdPdYvEvDrVlSvKvGrIlHsItSlTaYvSsYlAvSsLvAlKvArLrLlLvIrMhNaSaGlGgSeIyVeGyMeDaFaDdPlTpRdAdMdPhAtYcNgWsMv...
AGLLEGKRILVSGIITDSSIAFHIAKVAQEAGAQLVLTGFDRLRLIQRIADRLPDKAPLIELDVQNEEHLATLAERVTAEIGEGNKLDGVVHSIGFMPQTGMGTNQFFDAPYEDVSKGIHISTYSYASLAKALLLIMNSGGSIVGMDFDPTRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGAFGEEAGAQMQLLEEGWDQRAPIGWNMKDPTPVAKTVCALLSEWLPATTGSIIYADGGASTQLL
2NTV_1_k12
1
-11.6
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s598
P29475
[NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH0][CH1][=CH1][CH0][Branch2][Ring1][C][CH0][=CH1][CH1][=CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][O][=CH1][CH1][Ring2][Ring1][#Branch2][Ring1][P]
CC1=C2C=CC(c3ccc(CCN)cc3)=CC2NC(N)=C1
CdPdRqFwLdKwVwKaNqWpEvTpErVdViLfTiDfTrLvHcLvKqSfTdLdEdTpGlCdTdEpYpIgCdMpGlSpIpMpHdPsPaElDpVaAdTfKlDvQrLqFlPvLlAqKlEvFqIlDqQvYvYcSvSvIvKvRqFhGpShKpAvHsMvEvRvLsEvEvVqNnKvEcIcDvTvTqSvThYdQdLdKdDpTsEsLvIlYvGqAqKlHvAqWlRqNqApSqRlCdVlGqRnIvQcWsSnKqLeQaVeFaDeAaRqDvCdTaTdAqHvGsMvFvNvYvIvClNvHvVlKqYqAqTqNvKqGqNpLgRgSkAyIkTyIfFy...
CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTS...
6PNA_2_k12
1
-9.4
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s621
P19549
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1S3F_1_k12
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79025
D4N500
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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5IJ1_4_k12
0
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1567
Q15059
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3HXU_3_k12
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447053
P04058
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5NUU_4_k12
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O34453
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4DN4_1_k12
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s42
P9WMC1
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NC1=C2NCN([C@@H]3O[C@@H](COP(O)O)[C@@H](O)[C@H]3O)C2NCN1
DdPlSvGvYqNdPlAlKdNdNpYaHdPlVvEpDrAaCdWdKdPaGpQdKfVaPfYvLsAnVlAlRnTlFlEvKvIlElEvVdSqAdRlLvRsMnVlEsTsLlSlNsLvLlRlSnVcVqAqLgSpPqPvDlLnLlPlVsLlYcLlSvLqNlHhLlGfPdPlQaQvGdLfAdLlGpVdGaDpGlVlLlLlKvAlVlAcQvAlTqGvRhQdLsEvSvVlRvAvEvAcAlEqKqGqDaVnGlLvVsAsEqNpSgRqSpTvQlRpLpMdLpPaPdPdPgLhTgAsSvGrVlFsSvKlFsRvDvInAsRpLdTdGdSdApSsTsAv...
DPSGYNPAKNNYHPVEDACWKPGQKVPYLAVARTFEKIEEVSARLRMVETLSNLLRSVVALSPPDLLPVLYLSLNHLGPPQQGLALGVGDGVLLKAVAQATGRQLESVRAEAAEKGDVGLVAENSRSTQRLMLPPPPLTASGVFSKFRDIARLTGSASTAKKIDIIKGLFVACRHSEARFIARSLSGRLRLGLAEQSVLAALSQAVSLTPPGQEFPPAMVDAGKGKTAEARKTWLEEQGMILKQTFCEVPDLDRIIPVLLEHGLERLPEHCKLSPGIPLKPMLAHPTRGISEVLKRFEEAAFTCEYKYDGQRAQIHALEG...
7SUM_1_k12
1
-8.3
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243
P32890
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
AdPdQdTdIpTvErLvClSvEvYdRdNqTkQdIkYdTfIfNqDfKaIwLpSdYwTdEaSdMpAdGpKlRaEgMwViIkItTdFdKpSvGgEqTiFeQiVaEdVdPdGdSpQvHdIdDvSvQcKpKvAvIsEvRvMvKsDvTvLnRvIvTsYnLvTvErTaKtIwDgKiLfCiVfWrNvNvKdTvPsNtShIgAdAdItSdMgKdNd
APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQVEVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAISMKN
1DJR_1_k12
2
-5.7
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s675
P0DTC1
[ClH0][CH0][=CH1][CH0][Branch1][O][CH2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH1][CH0][Branch2][Ring1][=Branch2][CH2][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][Branch2][=OH0][=CH1][Ring2][Ring1][=Branch2]
CC(=O)NCc1cc(Cl)cc(CC(=O)NC2=C(C)C=CNC2)c1
SdGaFdRdKqMdAaFdPdScGvKlVfElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSvEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLfAfCdYaNnGrSgPtSdGdViYgQiCwAtMlRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GFP_2_k12
1
-7.1
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s193
P32882
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][CH3][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][H]
CN1CNC(N)=C2NCNC21
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5CLE_1_k12
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s421
Q9F234
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5VLO_2_k12
1
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s56
P80188
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6GBN_3_k12
1
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7044038
Q92835
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3T91_2_k12
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867
P04825
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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4XMW_1_k12
0
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s540
P0C0Y9
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6ZNG_1_k12
2
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s722
Q9X6U2
[NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][C@@H1][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][C@H1][Branch2][Ring1][O][CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@H1][Branch1][Ring1][CH2][CH3][CH2][C@@H1]...
CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCqGpThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLqNpPhNpYsEvDvLsLvIvRpKdSdNqHvNrFiLfViQdAdGdNnVdQtLfRrVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPqGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMlRfPpNlFrTwItKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
8FY6_1_k12
1
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753
O06972
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdWaReGeWeNeIqHaPdPcSpYfPlNlGnKvAlLvEvSlFlAqKvEqVlAcEvKqTvEvGnRpVdEhPyKdVyYdHyNnAcVpLvGhDfQqPlDvAvIvEvQcTqRlSvGpAvLhDfFwAyNkFfNwMlGqPsMvGcPvIvVqPvAlAsNcVlLqSvLqPwFpIlFdKvSwPqDvDlMvYqRvIcMlDvGdEdIlGvEvRvFvAqDvAsLvAvEvKsNqLkIhVfLlSdWkFaGwSfGtAfRkSfLkYfNfTaDdHdPaVdEqTaPlDvDvVqEaGpLfKeVeReVdMaNpNdDvLlYvVqQvMlIsDvElMsGhGhNg...
SWRGWNIHPPSYPNGKALESFAKEVAEKTEGRVEPKVYHNAVLGDQPDAIEQTRSGALDFANFNMGPMGPIVPAANVLSLPFIFKSPDDMYRIMDGEIGERFADALAEKNLIVLSWFGSGARSLYNTDHPVETPDDVEGLKVRVMNNDLYVQMIDEMGGNATPMAYGEVYQSLKTGVIDGAENNYPSYESSGHYEVANYYSLTEHLILPECLCVAKASWEELSEKDRQAIREAAEDAAKEQRALWEEGVQASKQKILDAGVKINEVDDKSAFQAKMQPIYDQFVQEHPELESLVTDIQDAQ
4P1L_2_k12
0
-2.5
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753
O33877
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SKINIYYGKNYPFLCRTVFNIYQNNIKKKTANNLNDKEICVNFINDKTVVEDIKVEFVNSVTSSDKIFAINLDFLLKTNLYYFTNIITNVFFQAQYNEWIDFLRNKDIEKNIIPICEHINKHLYLNTFLSFHYLTLSDIYIYYEMHKYFSGNITTNLKYPKQYKNINRWFRLIKALLHDHVATDAELIQNLKVKEKKINIYYGKNYPFLCRTVFNIYQNNIKKKTKEICVNFINDKTVVEDIKVEFVNSVTSSDKIFAINLDFLLKTNLYYFTNIITNVFFQAQYNEWIDFLRNKDIEKNIIPICEHINKHLYLNTFLSF...
8BHD_1_k12
0
-3.4
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s63
P30268
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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5G0A_4_k12
2
-5.7
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174
B1LL57
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7BNL_4_k12
0
-2.7
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284
P51570
[CH1][=Branch1][C][=OH0][OH0][H]
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7JU8_1_k12
0
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s1124
Q9HW02
[CH1][Branch2][Ring1][N][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][NH0][Branch1][C][CH3][CH0][Branch1][=Branch2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][=CH1][Ring1][O][NH0][Branch1][C][H][CH1][Branch2][Ring1][Ring1][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][OH0][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][...
CN1NC(NC2NC(N[C@@H](CO)c3ccccc3)NC3NNC=C32)C=C1C(C)(C)C
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HRRIHFVGIGGAGMCGIAEVLLNLGYEVSGSDLKASAVTERLEKFGAQIFIGHQAENADGADVLVVSSAINRANPEVASALERRIPVVPRAEMLAELMRYRHGIAVAGTHGKTTTTSLIASVFAAGGLDPTFVIGGRLNAAGTNAQLGASRYLVAEADESDASFLHLQPMVAVVTNIDADHMATYGGDFNKLKKTFVEFLHNLPFYGLAVMCVDDPVVREILPQIARPTVTYGLSEDADVRAINIRQEGMRTWFTVLRPEREPLDVSVNMPGLHNVLNSLATIVIATDEGISDEAIVQGLSGFQG
6X9N_3_k12
1
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s738
Q9NTG7
[NH0][Branch1][C][H][CH1][Branch2][Ring1][Branch1][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N][CH0][=CH0][Branch2][Ring1][N][NH0][Branch1][C][H][CH1][Branch1][P][CH0][=CH1][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][NH0][Ring1][Branch1][H][CH1][...
COc1cc(C2NC=CC3=C2NC(c2ccc4cc[nH]c4c2)N3)cc(OC)c1OC
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6NNG_1_k12
2
-5.5
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24790658
P9WQ81
[CH2][CH2][NH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][SH0][Ring1][Branch2][CH2][CH2][C@@H1][Ring1][S][CH2][CH2][CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2][=OH0]
COc1cccc(NC(=O)CCC2CCN(C(=O)c3ccc(C(C)=O)s3)CC2)c1
LdTaPqEvQvIvIqAvVcDcGlAqHdLdWdHdPdYpSdSdIrGnRpEdApVdSgPdVwVdAwVdAdAwHdGfAqWwLtTfLtIdRdDpGnQdPtIaEiVfLgDaAqMaScSvWvWlTaAqIqHrGtHpGpHdPvAlLlDvQvAlLlTvTvQlLvRvVpMdNqHfVdMfFpGvGvLdTdHdEdPlAlAvRlLlAlKvLvLvVqDvIpTdPqAdGqLqDnTdVkFwFkSdDfSaGqSlVvSlVvEvVlAvAlKlMlAlLqQlYlWcRvGlRvGvLqPnGlKaRrRaLeMeTeWeRaGlGaYaHrGdDdTdFqLqArMlSqIp...
LTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACA...
4XJM_2_k12
1
-10
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445184
Q12918
[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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5MGR_1_k12
0
-3.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s286
P35961
[NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
VdWwKdEfAdTdTdTdLwFaCkAeSfDpAaKdApYvDdTpEaVlHqNsVvWlAcTvHvAgChVhPhTdDdPpNdPwQdEkVfKwLdEaNpVdTkEdNkFfNaMlWpKpNfNvMvVlEvQnMvHlEvDsIvIlSvLsWcDvQpSnLaKaPfCqVwKwLwTdGpGnSdViIdTgQdAdCgPdKfVhSfFyEdPwIwPfImHkYiCfAdPdApGlFkAwIkLkKfCaNpDdKdKqFdNqGlTtGdPmCgTnNgViSmTtVtQgCiTaHgGtIaRtPlVfVaSkTpQfLfLfLwNpGgSdLaAdEcEdEaIkVhIkRySwEpNd...
VWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPQEVKLENVTENFNMWKNNMVEQMHEDIISLWDQSLKPCVKLTGGSVITQACPKVSFEPIPIHYCAPAGFAILKCNDKKFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEIVIRSENFTNNAKTIIVQLNESVVINCTRPNNDIRQAHCNLSKTQWENTLEQIAIKLKEQFGNNKTIIFNPSSGGDPEIVTHSFNCGGEFFYCNSTQLFTWNGRNITLPCRIKQIINMWQEVGKAMYAPPIRGQIRCSSNITGLLLTRDGGKDTNGTEIFRPGGGDM...
4RWY_3_k12
0
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7D2U_2_k12
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6503
Q9HD34
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NC(CO)(CO)CO
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4R72_3_k12
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s912
A2RI47
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CN(C)C1=CC2Oc3cc(N(C)C)ccc3C(c3ccc(C=O)cc3C(=O)O)=C2C=C1
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DDREDLVYQAKLAEQAERYDEMVESMKKVAGMDVELTVEERNLLSVAYKNVIGARRASWRIISSIEQKEENKGGEDKLKMIREYRQMVETELKLICCDILDVLDKHLIPAANTGESKVFYYKMKGDYHRYLAEFATGNDRKEAAENSLVAYKAASDIAMTELPPTHPIRLGLALNFSVFYYEILNSPDRACRLAKAAFDDAIAELDTLSEESYKDSTLIMQLLRDNLTLWTRRRAVSMD
7V9B_4_k12
1
-7.5
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s793
Q0CCA0
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH2][C@H1][Branch1][Ring2][CH2][OH0][H][C@H1][Ring1][=C][OH0][H]
OC[C@H]1CN[C@@H](O)[C@H](O)[C@@H]1O
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GNDTSEVMLLDTGWEFSQSGTEKWMPATVPGTVHQDLISHELLPNPFYGMNEKKIQWVENEDWEYRTSFIVSEEQLNRDGIQLIFEGLDTYADVYLNGSLLLKADNMFVGYTLPVKSVLRKGENHLYIYFHSPIRQTLPQYASNGFNYPADNDHHEKHLSVFSRKAPYSYGWDWGIRMVTSGVWRPVTLRFYDIATISDYYVRQLSLTDENARLSNELIVNQIVPQKIPAEVRVNVSLNGTTVTEVKQQVTLQPGINHITLPAEVTNPVRWMPNGWGTPTLYDFSAQIACGDRIVAEQSHRIGLRTIRVVNEKDKDGESF...
2VL4_2_k12
2
-6.8
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679
Q5R774
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSdEvDaMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNrFmLwViQgArGpNpVdQtLwRgVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGsShPtSdGdViYgQiCwAtMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYpDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGSGFRKMAFPSGKVEGCMV...
7GL9_1_k12
0
-2.7
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8172
P50322
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679
P65556
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDqMqLqNpPhNpYsEvDvLsLcIvRvKdSdNlHvNrFiLwViQgAqGpNpVdQtLwRrVfIpGdHwSdMqQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GBR_1_k12
0
-1.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
O34453
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdElKlEvIvLlWlNvElAqKlAvFqIlAcAvClYcQvEvLvGvKnAnAvEcVsKvDvRvLsAvDvIqKvSvEvIcDvLvTqGvSgYdVdHdTdKpEsEqLvElHvGqAqKlMvAqWlRqNqSaNfRlCdIlGqRnLlFcWsNnSqLeNaVeIaDeRaRqDpVdRqTdKpEvEvVvRvDvAvLlFlHvHcIlEqTqAqTcNvNqGqKaIgRgPwTyIkTyIfFyPhPfEaErKvGvEnKdQqVkEaIwWqNdHqQwLqIwRaYfAaGwYdEdSdDpGnEdRtIaGaDwPlAvSrCdSqLvTnAvAvCvEvEvLvGvWdRd...
EEKEILWNEAKAFIAACYQELGKAAEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQAEEAGR...
4UGI_1_k12
0
-3.9
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753
Q9D020
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
LdLdVePkKdLkTdAkSpVdTaDaGpAaVeGaVaTfVqDlAdPkViSkVmTfAiAdDqGfVaLwApAdVkTwMkVaNwDpNvGgRhPtVfAaGwRdLaSdPpDvGrLgRmWiSiTgTdEdQgLdGdYaNfRiRkYmTkLmNwAtTkAtLdGhLpGvGgAiAdTiRdQiLgTiFyQhThSaShPfApHeLaTkMePkYdVwMdPdGaDaGaEeVeVaGaVqGqEdPwVtAkIiRfFiDpEdNfIfApDqRlGvAqAqEvKvAqIkKdIkTdTkNvPvPgVaEdGkAaFwYaWdLlNdNrRgEmViRtWiRdPgEqHdFgWd...
LLVPKLTASVTDGAVGVTVDAPVSVTAADGVLAAVTMVNDNGRPVAGRLSPDGLRWSTTEQLGYNRRYTLNATALGLGGAATRQLTFQTSSPAHLTMPYVMPGDGEVVGVGEPVAIRFDENIADRGAAEKAIKITTNPPVEGAFYWLNNREVRWRPEHFWKPGTAVDVAVNTYGVDLGEGMFGEDNVQTHFTIGDEVIATADDNTKILTVRVNGEVVKSMPTSMGKDSTPTANGIYIVGSRYKHIIMDSSTYGVPVNSPNGYRTDVDWATQISYSGVFVHSAPWSVGAQGHTNTSHGCLNVSPSNAQWFYDHVKRGDIVE...
5E1I_2_k12
0
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174
P59655
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4J0L_2_k12
0
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5288834
Q17745
[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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SGSLADAVFKSACEERILLAYADYNPDMTKVVNLFSKYNETVNTVRVSNDAVKDILEIVGWPSMPLIFVKGNCCGGFKELYQLEESGFLNEWLKEHEYDLAIVGGGSGGLAAAKEAVRLGKKVVCLDFVKPSAMGTTWGLGGTCVNVGCIPKKLMHQAALLGEYIEDAKKFGWEIPEGAIKLNWHQLKNAVQNHIASLNWGYRVQLKEKSVTYMNSYATFTGSHELSVKNKKGKVEKVTADRFLIAVGLRPRFPDVPGALECCISSDDLFSLPYNPGKTLCVGASYVSLECAGFLKGIGNDVTVMVRSVLLRGFDQDMAE...
7PVJ_1_k12
0
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5288834
P0DTC1
[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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SITRNDLANGNSGSCPGVIFIYARGSTESGNLGTLGPRVASKLEAKYGKNGVWIQGVGGAYRATLGDNALPRGTSSAAIREMLGHFSDANQKCPDAVLIAGGYSQGAALAAASVTDVDAGIREKIAGAVLFGYTKNLQNRGKIPSYPEDRTKVFCNTGDLVCTGSLIVAAPHLAYQSAASGAAPEFLIQKADAAGAAAAALSITRNDLANGNSGSCPGVIFIYARGSTESGNLGTLGPRVASKLEAKYGKNGVWIQGVGGAYRATLGDNALPRGTSSAAIREMLGHFSDANQKCPDAVLIAGGYSQGAALAAASVTDVDA...
5AJH_1_k12
0
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753
P03437
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGIHHPSTDQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQ
6XPX_2_k12
0
-2.9
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90263
L0DSL2
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCO
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NLKPVDAMQCFDCHTQIEDMHTVGKHATVNCVHCHDATEHVETASSRRMGERPVTRMDLEACATCHTAQFNSFVEVRHESHPRLEKATPTSRSPMFDKLIAGHGFAFEHAEPRSHAFMLVDHFVVDRAYGGRFQFKNWQKVTDGMGAVRGAWTVLTDADPESSDQRRFLSQTATAANPVCLNCKTQDHILDWAYMGDEHEAAKWSRTSEVVEFARDLNHPLNCFMCHDPHSAGPRVVRDGLINAVVDRGLGTYPHDPVKSEQQGMTKVTFQRGREDFRAIGLLDTADSNVMCAQCHVEYNCNPGYQLSDGSRVGMDDRRA...
2ZO5_3_k12
0
-4
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s770
O33877
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C[C@H]1CC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC2=CCNC=C2)CC1
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2XC3_1_k12
1
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753
P28067
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7YW2_2_k12
0
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174
Q815A2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3TFL_1_k12
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33032
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446996
P60052
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447315
Q92835
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7XFY_2_k12
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s540
P50120
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PADIRRATEADMPAVCTIVNHYIETSTVNFRTEPQEPQEWTDDLVRLRERYPWLVAEVDGEVAGIAYAGPWKARNAYDWTAESTVYVSPRHQRTGLGSTLYTHLLKSLEAQGFKSVVAVIGLPNDPSVRMHEALGYAPRGMLRAAGFKHGNWHDVGFWQLDFSLPVPPRPVLPV
5T7D_2_k12
1
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135074
P0DTC1
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CCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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6JLO_5_k12
0
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P42556
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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P0DTC1
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5CYV_1_k12
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174
P15879
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4XSH_1_k12
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5288834
L0DSL2
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4Q17_1_k12
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79025
P19531
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81462
P29474
[C@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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6NH2_2_k12
0
-4.2
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s90
Q28943
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][=Branch2][CH1][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][=CH0][Ring1][#Branch2][CH2][NH0][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][SH0][CH3][CH2][Ring1][#Branch2]
CSC[C@H]1CN(Cc2c[nH]c3c2NCNC3N)C[C@@H]1O
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4WKB_1_k12
1
-8.8
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s206
P29320
[ClH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Branch1][#C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH2][OH0][CH2][CH3][CH0][=CH0][Ring2][Ring1][C][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Ring1][O][H]
CCOCCCNC(=O)c1c2c(n(-c3ccccc3Cl)c1N)Nc1ccccc1N2
VdHvEvFqAfKpEaLdDdApTvNqIwSdIfDdKaVfVdGdAaGdEpFqGgEtVkCtSkGtRwLgKqLdPpSvKrKdEiIaSiVkAiIkKdTfLgKdVpGpYdTdEpKvQsRvRcDlFvLcGvEqAvSvIvMlGsQvFdDdHdPqNaIaIwRaLwEnGgVwVhTdKvSdKpPrVtMiItViTtEhYdMaEpNqGaSqLqDlSvFsLlRlKvHpDpApQnFdTdVpIlQlLlVlGqMqLlRlGsInAlSvGqMlKlYvLcSvDvMvGvYkVfHqRaDdLqAaAsRrNqIwLgIaNhSpNvLrVhCiKhVgShDdFsGsLpSp...
VHEFAKELDATNISIDKVVGAGEFGEVCSGRLKLPSKKEISVAIKTLKVGYTEKQRRDFLGEASIMGQFDHPNIIRLEGVVTKSKPVMIVTEYMENGSLDSFLRKHDAQFTVIQLVGMLRGIASGMKYLSDMGYVHRDLAARNILINSNLVCKVSDFGLSRIPIRWTSPEAIAYRKFTSASDVWSYGIVLWEVMSYGERPYWEMSNQDVIKAVDEGYRLPPPMDCPAALYQLMLDCWQKDRNNRPKFEQIVSILDKLIRNPGSLKIITPSNLLLD
4P5Q_1_k12
1
-7.8
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444205
P28720
[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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2JDK_2_k12
2
-5.8
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