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
176
P00698
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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CVHHIKRRDIVLKWELGEGKVFLAECHNKMLVAVKALKDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGSRDIYSTDYYRVTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAHHHH
5I8A_1_k12
0
-2.2
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177
Q8I5R7
[CH1][=Branch1][C][=OH0][CH3]
CC=O
AdAvAvAvAvAvQvAvIvAvGvAvApPvIvAvAvQvQvFd
AAAAAAQAIAGAAPIAAQQF
4BY8_1_k12
0
-1.5
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[0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
64689
P0AEX9
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPAAAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYAAGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAAT...
6XRX_1_k12
2
-5.9
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s717
P49424
[C@@H1][Branch2][Ring2][C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branc...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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4KR3_2_k12
1
-8.6
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6FSJ_2_k12
0
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753
P04624
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6GDO_4_k12
0
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753
O28951
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdLwTwYwRdIaGaNpGrAdSiVdPrIfSpNdTlGvEvLlIqKvGvLlRlNvYgGaPgYnEfVfPfSdLfKdYpNlQeIeAeLeIeHeNaNcQpFpSdSpLlIvNvQvLlKvSvQvIlSqSvKcIcDcErVrWhHvIsHpNdIrNyIyShEyFdIhYfDhSdPlHaFqDvSrIrKvSvQrVvDvNvArIvDvTvGdVhDqGeIyMeLyVeLhPaEaYpNdTqPlLsYvYlKqLvKlSlYvLcIlNvSpIhPqSyQfFyMhRyYpDvIpLgSdNpRvNcLsTvFqYvVsDqNlLsLvVlQqFsVsSqKlLsGpGgKhPrWi...
GLTYRIGNGASVPISNTGELIKGLRNYGPYEVPSLKYNQIALIHNNQFSSLINQLKSQISSKIDEVWHIHNINISEFIYDSPHFDSIKSQVDNAIDTGVDGIMLVLPEYNTPLYYKLKSYLINSIPSQFMRYDILSNRNLTFYVDNLLVQFVSKLGGKPWILNVDPEKGSDIIIGTGATRIDNVNLFCFAMVFKKDGTMLWNEISPIVTSSEYLTYLKSTIKKVVYGFKKSNPDWDVEKLTLHVSGKRPKMKDGETKILKETVEELKKQEMVSRDVKYAILHLNETHPFWVMPYEGTKVKLSSKRYLLTLLQPMVTPIKP...
6XUP_3_k12
0
-2.4
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174
P07900
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
DdEvHpCqEvRpLfPdYdDdAcSvKlWfEaFdPdRvDvRqLkKaLwGdKaPwLpGfRaGaAqFwGkQtVkItEwAiDwAgFaGqIlDpKhThArTdCiRdTiVwAiVkKiMfLtKdEpGpAdTdHvSvEvHlRvAvLvMvSsEvLlKrIvLlIvHlIlGdHdHdLqNaVaVwNhLwLrGhAwChTdKdPpGpGdPtLtMiVtIiVtEhFdCaKpFqGaNfLqSlTvYvLlRvSvKqRpNvEqFeVdPqYdKdYhKpDpFrLdThLvElHlLlIlCvYvSlFlQsVvAlKvGqMlEvFsLqAvSvRsKvCdIdHdRqDdLd...
DEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANA
3VHK_1_k12
0
-2.4
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8117
P95125
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MLLPETRNLLDLMDAATRGGRPGLDTLPHAVGRKAVDKMSEDGEADPPEVAEVANGGFAGPASEIRFRRYRPLGEAAGLLPTLIYYHGGGFVIGNIETHDSTCRRLANKSRCQVISIDYRLAPEHPFPAPIDDGIAAFRHIRDNAESFGADAARLAVGGDSAGGAMAAVVCQACRDAGETGPAFQMLIYPATDSSRESASRVAFAEGYFLSKAHMDWFWEAYVPEDTDLTDLRLSPLLATDFTGLPPAFVLTAGYDPLRDEGRAYADRLIEAGIKTTYVNYPGTIHGFFSLTRFLSQGLKANDEAAAVMGAHFGT
6RKY_2_k12
0
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79025
P02943
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1MPM_1_k12
2
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s613
Q9HW02
[CH1][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH1][CH1][=CH0][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][NH0][Branch1][C][H][NH0][Ring1][=Branch2][H][NH0][Branch1][C][H][CH1][Branch2][Ring1][Ring1][NH0][Branch1][C][H][C@H1][Branch1][=Branch2][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][OH0][H][NH0]...
CC(C)C1=CC(NC2NC(N[C@@H](CO)C3CCCCC3)NC3=C2CNN3)NN1
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IRRIHFVGIGGAGMCGIAEVLLNLGYEVSGSDLKASAVTERLEKFGAQIFIGHQAENADGADVLVVSNRANPEVASALERRIPVVPRAEMLAELMRYRHGIAVAGTHGKTTTTSLIASVFAAGGLDPTFVIGGRLNAAGTNAQLGASRYLVAEADESDASFLHLQPMVAVVTNIDADHMATYGGDFNKLKKTFVEFLHNLPFYGLAVMCVDDPVVREILPQIARPTVTYGLSEDADVRAINIRQEGMRTWFTVLRPEREPLDVSVNMPGLHNVLNSLATIVIATDEGISDEAIVQGLSGFQ
8DOF_2_k12
1
-7.1
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s577
P00720
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6V8D_2_k12
2
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s689
P83793
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2E74_2_k12
1
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s206
Q5HVD9
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8SXD_2_k12
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s1043
Q15X88
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5232593
P41143
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5UWC_4_k12
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8200
O43613
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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DEFLRYLWRDYLYPKQYAWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFLVNLSLADVLATAICLPASLLVDITESWLFGHALCKVIPYLQTVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRALGSILGIWAVSLAIMVPQAAVMECSSVFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRPGTTSAEVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKRVFGMFRQASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSWWLPGLAAA
6TOD_2_k12
0
-3.1
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s646
P29255
[C@@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH1][=CH1][CH2][CH1][=CH1][CH2][CH3][Branch2][Ring1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH1][=CH1][CH2][CH1][=CH1][CH2][CH3][CH2][OH0][C@H1][C@H1][...
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5OY0_11_k12
2
-5.4
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1567
P13922
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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4DPH_1_k12
0
-2.5
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753
P05164
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
YdRdYdTqGaKdLdRdPfHaYdPdLaMpPdTfRdPdVqPdSvYvIqQdRdPaDvYqAlDpHpPpLqGsMdShEpSvEaQvAvLqKpGpTpSaQdIfKdLqLdSdSpEvDlIvEvGqMqRlLvVqClRqLlAqRlEvVlLqDvVqAlAlGvMpIqKePfGfVdTfTlEsEnIsDqHvAsVsHcLvAsClIsAvRvNsCwYdPlSvPqLpNsYnYsNnFlPrKtSsCwCwTkSaVkNfEqVfIqCtHqGhIrPgDhRdRdPtLdQhEqGqDiIkViNkViDwItTwLiYhRhNpGlYfHiGfDiLwNmEaTiFaFhVhGhEd...
YRYTGKLRPHYPLMPTRPVPSYIQRPDYADHPLGMSESEQALKGTSQIKLLSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACIARNCYPSPLNYYNFPKSCCTSVNEVICHGIPDRRPLQEGDIVNVDITLYRNGYHGDLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHAQANGFSVVRSYCGHGIHKLFHTAPNVPHYAKNKAVGVMKSGHVFTIEPMICEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARPHFMS
4IKS_1_k12
0
-4.5
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121233355
Q27686
[CH1][=CH0][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH0][=CH1][CH1][=CH0][CH0][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][=CH1][CH0][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][=CH0][CH1][=CH1][CH0][=Branch1][S][=CH0][Ring2][Rin...
OS(O)(O)c1cc(S(O)(O)O)c2ccc3c(S(O)(O)O)cc(S(O)(O)O)c4ccc1c2c43
SdQlLvAvHlNlLvTpLdSdIlFvDdPdVfAdNlYdRfAfAaRaIeIeCeTeIaGaPpSlTaQlSaVlEvAsLlKlGlLlIvQvSlGgMhSqVeAyReMyNeFqSvHdGdSdHlEvYsHvQvTsTsIlNvNsVnRvQvAsAcAvEvLvGvVaNfIhAaIyAeLyDeTyKpGfPdEfIkRwTwGaQaFeVdGvGqDkAeVkMaEaRaGfAdTkCaYkVeTfTcDpPpAvFqArDhKyGaTyKnDrKyFtYyIiDpYqQqNcLvSpKvVfVdRdPaGqNwYwIkYaIwDaDlGrIpLwIiLwQgVfQhSqHdEpDdEpQtTm...
SQLAHNLTLSIFDPVANYRAARIICTIGPSTQSVEALKGLIQSGMSVARMNFSHGSHEYHQTTINNVRQAAAELGVNIAIALDTKGPEIRTGQFVGGDAVMERGATCYVTTDPAFADKGTKDKFYIDYQNLSKVVRPGNYIYIDDGILILQVQSHEDEQTLECTVTNSHTISDRRGVNLPGCDVDLPAVSAKDRVDLQFGVEQGVDMIFASFIRSAEQVGDVRKALGPKGRDIMIICKIENHQGVQNIDSIIEESDGIMVARGDLGVEIPAEKVVVAQKILISKCNVAGKPVICATQMLESMTYNPRPTRAEVSDVANAV...
3IS4_2_k12
0
-4.4
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753
P43885
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdAvNqRdTaLfIeVeTeTeIaLdEdEpPqYaVwMhYqRdKdSdDpKdPdLdYdGwNpDnRrFiEdGhYlClLvDvLlLvKvElLlScNvIvLvGvFhLhYyDtVyKdLyVfPpDlGrKaYlGwAdQqNdDpKvGrEdWiNgGtMpVlKvEcLqIlDvHvRvAgDfLkAyVrAyPqLaTwIdTdYpVvRsEvKvVwIwDdFwSaKdPfFlMfTkLkGfIkSfIkLkYaRfKpGdTdPpIqDaSgAlDqDsLvAlKvQdTqKpIqEaYeGeAeVaRpDgGgSdTvMlTvFcFlKvKpSdKpIdSvTsYsEvKsMnWnAvFr...
GANRTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGCP
3GBA_1_k12
0
-3.2
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Q03181
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C[C@@H](O)CO
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F8W463
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2NTE_1_k12
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s964
Q86X55
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5LGS_1_k12
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s413
P0C0Y9
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4Q7B_1_k12
1
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753
Q659L0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8D0X_6_k12
0
-2.8
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s970
P0CI75
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O=C(O)[C@@H]1OC[C@H](OS(O)(O)O)[C@@H](O)[C@@H]1O
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LKCNKLVPLFYKTCPAGKNLCYKMFMVATPKVPVKRGCIDVCPKSSLLVKYVCCNTDRCN
1XT3_2_k12
0
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1032
Q05769
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][CH3][OH0][H]
CCC(=O)O
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4E1G_5_k12
0
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445318
F8W463
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CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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7W2G_2_k12
0
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8172
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7NUG_1_k12
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124886
P09211
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1MD4_2_k12
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64960
518625
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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4YEL_4_k12
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753
P64005
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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APTLGIIRLEHAKGLDLPAYETAGSAGMDLRAAVAEDRQIVLLPGRRTLVPTGLILEIPQGYEVQIRPRSGLAFKNGITCLNTPGTIDSDYRGEVKVLLINLGDDDFRIERGMRIAQAVFAPVIQPKIEERAAPTLGIIRLEHAKGLDLPAYETAGSAGMDLRAAVAEDRQIVLLPGRRTLVPTGLILEIPQGYEVQIRPRSGLAFKNGITCLNTPGTIDSDYRGEVKVLLINLGDDDFRIERGMRIAQAVFAPVIQPKIEERAKIGAGGF
3MBQ_2_k12
0
-4
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s468
Q06006
[NH0][Branch2][Ring1][=N][C@@][Branch1][C][CH3][Branch1][N][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][CH0][=CH0][Branch2][Ring2][=C][CH0][Branch1][=C][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][CH3][=CH1][CH0]...
CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(C1C=CC=CN1)C1C=CC=CN1
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7JUO_1_k12
1
-9.8
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s17
P14900
[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
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9DQW_3_k12
0
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SMLERTINLYPLTNYTFGTKEPLYEKDSSVAARFQRMREEFDKIGMRRTVEGVLIVHEHRLPHVLLLQLGTTFFKLPGGELNPGEDEVEGLKRLMTEILGRQDGVLQDWVIDDCIGNWWRPNFEPPQYPYIPAHITKPKEHKKLFLVQLQEKALFAVPKNYKLVAAPLFELYDNAPGYGPIISSLPQLLSRFNFIYN
5R4U_1_k12
0
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176
P80457
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1V97_4_k12
0
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s146
Q13630
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OCC1=CN(c2ccc(Cl)c(Cl)c2)NN1
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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRA...
7B89_2_k12
1
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11199
P32929
[CH1][=Branch1][C][=CH2][OH0][H]
C=CO
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
1B39_1_k12
0
-1.6
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446996
O16087
[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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3P5G_2_k12
0
-3.9
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s99
Q14145
[NH0][Branch1][N][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][CH2][CH2][NH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH0][=CH0][CH0][=Branch1][=Branch2][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2][CH2][CH0][Ring2][Ring1][#Branch2][=OH0]
O=C(C1=c2ccccc2=CNC1)N1CCN(c2cccc(Cl)c2)C(=O)C1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDqMfLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNsFiLwViQgArGpNnVdQtLwRgVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYdDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSSGFRKMAFPSGKVEGCMVQ...
7GHS_2_k12
1
-8.6
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174
P69333
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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LYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASEWRVP
5H7H_1_k12
0
-2.5
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753
980743
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7S8K_1_k12
0
-3.6
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s17
P00698
[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
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KPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDCKPNYALKFTLAGHTKAVSSVK...
6E23_1_k12
0
-4.4
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2787035
Q9X1X0
[CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][#Branch2][CH1][=CH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=SH0][SH0][Ring1][Branch2]
COc1ccc(C=C2SC(=S)NC2=O)cc1OC
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HHHHHVINLKELKILHTSDWHLGVTSWTSSRPVDRREELKKALDKVVEEAEKREVDLILLTGDLLHSRNNPSVVALHDLLDYLKRMMRTAPVVVLPGNHDWKGLKLFGNFVTSISSDITFVMSFEPVDVEAKRGQKVRILPFPYPDESEALRKNEGDFRFFLESRLNKLYEEALKKEDFAIFMGHFTVEGLAGYAGIEQGREIIINRALIPSVVDYAALGHIHSFREIQKQPLTIYPGSLIRIDFGEEADEKGAVFVELKRGEPPRYERIDASPLPLKTLYYKKIDTSALKSIRDFCRNFPGYVRVVYEEDSGILPDLMG...
6X1Z_2_k12
1
-7.3
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s2
P02689
[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
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YFQSMNKFLGTWKLVSSENFDDYMKALGVGLATRKLGNLAKPTVIISKKGDIITIRTESTFKNTEISFKLGQEFEETTADNRKTKSIVTLQRGSLNQVQRWDGKETTIKRKLVNGKMVAECKMKGVVCTRIYEKV
3NR3_1_k12
0
-3.5
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3893
Q8EEB0
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC(=O)O
MdTdEdIdAdTfTaSfGaAfRlSaVkGaLfLaSfVkGfAkYdRfPaEpRdVkVaTfNvDvEnIlCcQvHqIeDpSdSdDqEvWvIcYcTvRwTfGvIaKgTiRaRgFaAhAdDpDpEdSfAqAlSnMqAqTlErAqCvRcRrAqLcSvNsAnGvLhSaAlAcDqIaDqGeVeIeVeTeTeNdTtHhFpLdQpTdPdPfAsArPqMvVsAsAvSvLsGvAnKpGgIhLyGyFgDyLfSyApGwClAaGrFqGqYvAqLvGqAvAvAsDvMcInRrGrGvGvAtAaTkMyLkVyVkGyTwEfKnLqSqPvTqIaDdMsYnDp...
MTEIATTSGARSVGLLSVGAYRPERVVTNDEICQHIDSSDEWIYTRTGIKTRRFAADDESAASMATEACRRALSNAGLSAADIDGVIVTTNTHFLQTPPAAPMVAASLGAKGILGFDLSAGCAGFGYALGAAADMIRGGGAATMLVVGTEKLSPTIDMYDRGNCFIFADGAAAVVVGETPFQGIGPTVAGSDGEQADAIRQDIDWITFAQNPSGPRPFVRLEGPAVFRWAAFKMGDVGRRAMDAAGVRPDQIDVFVPHQANSRINELLVKNLQLRPDAVVANDIEHTGNTSAASIPLAMAELLTTGAAKPGDLALLIGYG...
1HZP_2_k12
2
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4FAY_2_k12
0
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s299
Q6P9V9
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HMVERLGVAVVGGGFMGGVHAEVLTADPRVDLRWVVDRDERVGTDLATRFGARVTTTLDEALADDTVRFVVVATPAATHEPIAAQVIAAGRNVLVEKPLVLSTGHARQLAAAAHERGVVLAHGGNFVYAPKFVRAHELAADREALGTVHSVRVAFRTSGPDTDWFRSKATAGGGALTDLGWHAVELCRWMLGKPAIRAVTACTRQLSAAGDVEDQGVVLIEFADGAIGQCDVSWACPGGEQLTVEVIGTEGLVTADLWQGMGVEAYTNTKFGAVWEPNQGWLRPEWEWIRNSGYVHQDRQVVDAVLDGRPMTHTPDDAVA...
6NOR_1_k12
1
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439680
P49257
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4GKY_2_k12
2
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s739
P47811
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2V22_1_k12
1
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s360
Q27793
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2QPM_3_k12
1
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176
P20334
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7KR3_2_k12
0
-2.2
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s625
P13035
[NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Branch1]
C[C@H]1NC=C(COP(=O)(O)O)C(CN)=C1O
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5LHA_1_k12
1
-7.1
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985
P07711
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)O
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7DZI_1_k12
2
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54294270
M1BYJ7
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)CO
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EFEGRWRVIPHDVLPDWLKDNDFLLHGHRPPMPSFRACFKSIFRIHTETGNIWTHLLGCVFFLCLGIFYMFRPNISFVAPLQEKVVFGLFFLGAILCLSFSWLFHTVYCHSEGVSRLFSKLDYSGIALLIMGSFVPWLYYSFYCNPQPCFIYLIVICVLGIAAIIVSQWDMFATPQYRGVRAGVFLGLGLSGIIPTLHYVISEGFLKAATIGQIGWLMLMASLYITGAALYAARIPERFFPGKCDIWFHSHQLFHIFVVAGAFVHFHGVSNLQEFRFMIGGGCSE
6YXD_1_k12
0
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s48
P06988
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1KAE_1_k12
1
-9.1
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54016374
P58315
[CH2][Branch1][N][CH1][=CH1][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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8117
P00918
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6T5C_1_k12
0
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174
P08659
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6Q2M_1_k12
0
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445184
Q700S9
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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1TG7_2_k12
0
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3776
B8G5D6
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8UAT_3_k12
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446875
Q9SWH5
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O[C@H]1[C@H](O)COC[C@@H]1O
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5KOE_6_k12
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s606
Q67333
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4HOG_1_k12
1
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s725
Q8DIF8
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Oc1c2cc(S(O)(O)O)cc1Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)C2
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SSVQTAATSWGTVPSIRVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTATN
6Z5M_3_k12
0
-3.8
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SRIFYLRNFNNWMKSVLIGEFLEKVRQKKKRDITVLDLGCGKGGDLLKWKKGRINKLVCTDIADVSVKQCQQRYEDMKNRRDSEYIFSAEFITADSSKELLIDKFRDPQMCFDICSCQFVCHYSFESYEQADMMLRNACERLSPGGYFIGTTPNSFELIRRLEASETESFGNEIYTVKFQKKGDYPLFGCKYDFNLEGVVDVPEFLVYFPLLNEMAKKYNMKLVYKKTFLEFYEEKIKNNENKMLLKRMQALEPYPANESSKLVSEKVDDYEHAAKYMKNSQVRLPLGTLSKSEWEATSIYLVFAFEKQQ
5E8J_1_k12
0
-3.6
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s733
P0C7J2
[NH0][Branch1][C][H][CH1][Branch2][Ring1][=N][NH0][Branch1][C][H][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH0][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][=CH1][Ring1][=C][CH1][=CH0][Branch2][Ring1][=N][CH0][=CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][...
CCC(=O)Nc1ccc(OC)c(NC2C=C(C3=C(c4ccc(F)cc4)NC(SC)N3)C=CN2)c1
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QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDAD
6V6K_1_k12
1
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s48
P22629
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
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6K37_1_k12
1
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753
P0DTC2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3VIV_2_k12
0
-2.9
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s700
P03147
[CH3][C@][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][=CH0][Branch2][Ring1][Ring2][CH2][NH0][CH2][C@@][Branch1][C][FH0][Branch1][C][FH0][CH2][C@H1][Ring1][#Branch1][CH0][=Branch1][C][=OH0][OH1][NH0][Branch1][C][H][C@@H1][Branch...
COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)N[C@@H]([C@H]2NC=CS2)N[C@@]1(C)c1ccc(F)cc1
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MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSTL
5GMZ_2_k12
2
-6.7
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444205
Q79F14
[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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SDPVGPEQISFLPAKLYSSLAPTALPPGTNDWTCQPSAAHPRPVVLVHGTWANRYDSFAMIAPHLKRAGYCVYALNYGDENVSVLGQLPGLYATQTIKPAGGEISSFVDQVLDSTGADQVDMFGWSQGGIAARSYLKFYGGTNAANPAANKVKNLITFGATNHGTTLSGLGALAGQLAPATIPPVLGPAAADQLIDSPFLTELNAGGDTQPGVTYTIIGSRYDEVSTPYQRTFLTAGPGATVNNITLQNGCEIDLSDHLSGLYSYRLVGLVKKALDPTGNVYVPCLPNAPVLE
7V3K_2_k12
0
-4.5
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753
Q7Z5P4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8CCI_3_k12
0
-3.6
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s808
O14965
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6VQN_1_k12
1
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s275
P00374
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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3SMS_1_k12
1
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129989935
O52792
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O=C(O)C(O)(O)C(F)(F)c1ccccc1
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6A01_2_k12
2
-6.5
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444885
P12581
[C@][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][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][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][N]
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O
DdKdIdCdLdGdHdHdAfVdAdNdGwTaIfVaKdTdLpTvNrEhQgEfEtVfTrNdAwTdEwTqVaEdSaTdGdIdNqRaLaCaMqKaGpRwKfHeKdDeLlGvNlCaHqPlIlGlMlLfIqGaTqPqAsCcDvLvHrLvTwGdMfWtDqTeLyIeEdReEpNnArIdArYdClYfPaGaAeTeVvNvVvEvAvLsRsQvKvIsMrEwSfGgGiIkNdKkIaSfTqGpFdTdYdGdSpSqIkNdSfAfGdTfTaRpAsCrMdRdNpGnGdNtShFgYgApEfLwKtWaLiVfSgKpSqKfGqQdNaFqPdQwTdTkNgTk...
DKICLGHHAVANGTIVKTLTNEQEEVTNATETVESTGINRLCMKGRKHKDLGNCHPIGMLIGTPACDLHLTGMWDTLIERENAIAYCYPGATVNVEALRQKIMESGGINKISTGFTYGSSINSAGTTRACMRNGGNSFYAELKWLVSKSKGQNFPQTTNTYRNTDTAEHLIMWGIHHPSSTQEKNDLYGTQSISISVGSSTYRNNFVPVVGARPQVNGQSGRIDFHWTLVQPGDNITFSHNGGLIAPSRVSKLIGRGLGIQSDAPIDNNCESKCFWRGGSINTRLPFQNLSPRTVGQCPKYVNRRSLMLATGMRNVPE
4QY2_2_k12
2
-5.9
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23640750
P03367
[NH0][Branch1][C][H][CH1][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][CH3][CH0][=CH1][CH1][=CH1][CH0][Branch1][=Branch1][CH2][CH2][CH2][OH0][H][=CH0][Ring2][Ring1][Ring1][Ring1][O]
CN(C)Cc1c[nH]c2c(CCCO)cccc12
SdLvLvEvFlGqKvMlIlLcEvEqTqGvKdLgAlIvPpSlYqSqSqYfGaCqYqCrGhWpGhGdKfGaTdPqKpDdAqTlDsRvClCrFvVvHlDvCvClYvGvNvLpPvDpCaNdPlKvSpDdRdYfKdYwKdRdVdNpGnAdIiVgCtEdKdGdTpSvCsErNrRsIsCvEvCsDsKnAsAsAsIvCsFcRsQvNvLvNvTpYrSdKpKvYrMgLnYnPdDdFvLvCrKdGdEgLdKdCd
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC
2QHW_1_k12
2
-6.2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s623
P00341
[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)NCN[C@@H]54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
AdTpLvKcDvKvLpIdGdHdLdApTdSdQdEdPdRdSwYqNaKeIeTeVqVeGdVcGdAqVqGrMvAlClAvIvSlIcLqMvKvDvLlAgDlEeVyAeLyVeDyVpMdEpDvKsLfKvGvEsMqMvDvLvQvHvGcSpLvFvLtHrTrAnKyIyVySyGdKnDqYlSlVsSvAaGaShKqLyVyVeIyTdAdGfAdRaQdQfEfGpEdSfRlLlNvLgVvQvRrNvVlNvIvFvKlFvIpIlPvNsInVcKvHrSyPvDqChIqIyLeVyVaShNtPpVqDfVlLvTlYlVsAsWcKvLsSnGvLdPdMqHqRsIgIwGy...
ATLKDKLIGHLATSQEPRSYNKITVVGVGAVGMACAISILMKDLADEVALVDVMEDKLKGEMMDLQHGSLFLHTAKIVSGKDYSVSAGSKLVVITAGARQQEGESRLNLVQRNVNIFKFIIPNIVKHSPDCIILVVSNPVDVLTYVAWKLSGLPMHRIIGSGCNLDSARFRYLMGERLGVHSCSCHGWVIGEHGDSVPSVWSGMNVASIKLHPLDGTNKDKQDWKKLHKDVVDSAYEVIKLKGYTSWAIGLSVADLAETIMKNLCRVHPVSTMVKDFYGIKDNVFLSLPCVLNDHGISNIVKMKLKPNEEQQLQKSATTL...
1LDM_1_k12
1
-11.1
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s202
P06276
[OH0][=CH0][Branch2][Branch1][Branch1][NH0][Branch2][Ring1][#C][C@@H1][Branch1][P][CH0][Branch1][=N][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][=OH0][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][C@][Branch1][C][CH3][Branch1][C][CH3][CH...
CC(C)(C)c1ccc(N(C(=O)C2=CNCN2)[C@@H](C(=O)NC2CCCCC2)C2=CNCC=C2)cc1
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTdTiLaNiGwLgWaLaDfDqTkVtYkCfPfRlHcVnIqCpTdApEvDdMlLaNdPdNdYsEvDvLsLvIvRpKdSdNqHvSsFmLwViQgArGpNpVdQtLwRrVfIdGdHwSdMdQqNaCrLmLiRiLtKgVtDpTgStNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlHrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ
6W79_3_k12
1
-8.3
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174
P0DOX7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5TE7_2_k12
0
-2.6
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44123484
P03369
[NH0][Branch1][C][H][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][OH0][H]
NC(=[NH2+])NO
PdQdIdTdLpWpKdRfPqLwVwTwIkRdIfCpGnQdLiKdEiAaLgLeDdTqGpAdDqDaTwVeIaEeEdMdNdCdPdGdKdWwKdPwKdMwIdGaGdIdGpGgFiIdKiVwRtQkYdDaQqItIwImEaItAnGnHrKiAdItGgTiVyLiVyGdPdTdPpVgNgIyIhGyRdNvLtLcTvQvIsGvAdTdLdNdFd
PQITLWKRPLVTIRICGQLKEALLDTGADDTVIEEMNCPGKWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
4DQG_3_k12
0
-3.3
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5288834
P11021
[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
KdDvKvElFlQvVvLlFvVvLvTlIvLvTlLlIvSvGqTlIvFvYcScTvVqEvGvLdRdPsIvDvAsLsYvFvSlVvVcTlLlTvTvVvGcYpGpDpFdSdPgQdTdDpFvGrKvIvFvTsIvLvYsInFvIvGrInGvLsVvFvGsFnIvHvKcLcAvVpNvVpQvLvPvSvIvLvSvNvLvVdPdRd
KDKEFQVLFVLTILTLISGTIFYSTVEGLRPIDALYFSVVTLTTVGYGDFSPQTDFGKIFTILYIFIGIGLVFGFIHKLAVNVQLPSILSNLVPR
8CTU_1_k12
0
-2.2
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s161
P0A0Q7
[CH0][=Branch1][C][=OH0][C@][Branch2][Ring1][=Branch2][CH0][=CH1][CH1][=CH1][CH0][Branch1][#C][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][NH0][Branch1][C][H][CH2][Ring1][Branch2][=CH1][Ring1][=C][Branch1][=Branch1][C@H1][CH2][CH2][Ring1][Ring1][NH0][Branch1][C][H][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring...
CN1C(=O)[C@](c2cccc(C3=CC(Cl)=CNC3)c2)(C2CC2)N[C@H]1N
GdSpFqVvElMfVwDlNqLwRfGfKaSlGvQlGaYiYwVgEwMkTfVwGaSvPvPtQdTiLfNtIaLgVeDkTlGqSaSfNaFwAeVfGaAaAePdHdPpFqLdHpRdYtYdQpRqQvLpShSpTfYkRaDfLpRaKdGkVfYwVaPaYdTpQqGwKtWfEiGfEgLkGiTwDtLwVmSgIgPrHsGaPdNpVdTiVfRiAaNiIyAtAhItTdEdSmDdKrFpFdIdNrGlSrNrWgEgGtIyLqGhLpAaYaAlEcIrAhRpPpDhDsSvLrEhPgFvFlDnSrLvVvKvQpTdHvVqPaNsLkFkSwLwQaLaCfGh...
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQ...
4DJX_2_k12
1
-8.8
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174
O00560
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdGaLeVdEaNaIpKvQsFqNcDvAvVqSvSdVdKePfGaDdEeIyVeLyAeNfGdSeWhNeDqVeEeLaVeLhKeGdKeGyLdPpDvKgPaIyTeLyKeAyQpTaPqGvKrVyIeIyTaGaQqSyNaLyAeFySfGyEeYrIyVeIySeGrLeVeFhKeDhGyAaThPpTdGqEeVrIySeFqRaTdSdNpEpDtVgAyNaHnSyReVyTaNlTyVeIyDeNaFnSeTdDqLfRqQaMdSeDgLeWhVyAeMhYfGaKaHaNyReLyDfHqNaSeLyVyNdKhRlNhRfGaVeTpVyAeVqReMdNpSdEpArSgRaKl...
MGLVENIKQFNDAVSSVKPGDEIVLANGSWNDVELVLKGKGLPDKPITLKAQTPGKVIITGQSNLAFSGEYIVISGLVFKDGATPTGEVISFRTSNEDVANHSRVTNTVIDNFSTDLRQMSDLWVAMYGKHNRLDHNSLVNKRNRGVTVAVRMNSEASRKNHHIIEYNYFGPRQILGANGGETLRIGTSHFSREYSNTTAQYNYFDRTNGEHEIISNKSSGNSLIKNVFFETQGTLTMRHGHFTKVEGNYFLGNRKPNTGGIRIINESQTVSNNYMYGLTGKRLRGALVIMNGVPNSPPNRYDPVIDSAMNNNIVIDSDH...
7O7T_1_k12
0
-2.6
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5232593
B3TMR8
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVY...
3FUJ_2_k12
0
-2.7
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753
Q9Y253
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPHMATGQDRVVALVDMDCFFVQVEQRQNPHLRNKPCAVVQYKSWKGGGIIAVSYEARAFGVTRSMWADDAKKLCPDLLLAQVRESRGKANLTKYREASVEVMEIMSRFAVIERASIDEAYVDLTSAVQERLQKLQGQPISADLLPSTYIEGLPQGPTVQKEGMRKQGLFQWLDSLQIDNLTSPDLQLTVGAVIVEEMRAAIERETGFQCSAGISHNKVLAKLACGLNKPNRQTLVSHGSVPQLFSQMPIRKIRSLGGKLGASVIEILGIEYMGELTQFTESQLQSHFGEKNGSWLYAMCRGIEHDPVKPRQLPKTIGCS...
4Q8E_1_k12
0
-2.5
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s40
P00509
[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
MdFcEpNpIdTdTdAdPdAaDdPlIqLvGnLvAvDvLvLlRvAvDdEpRpPpGpKfIfDdLfGgMdGqVaYfNaDpEqTvGlKhTlPdVaLaTpSlVlKvKvAlEvQvYvLcLvEvNpEpTdTdKpNpYfLaGaIqDqGgIdPpElFlGfRvClTvQvEcLlLqFqGnKdGpSdApLlIvNvDqKvRqAkRdTkArQkTaPqGfGlTlGrAqLlRlVlAvAlDlFlLcAlKpNpThSpVeKaReVeWeVeSeNvPvSaWdPvNcHnKqSvVsFnNvSvAsGvLhEhVyRdEyYfAyYfYaDdAlEvNvHlTaLgDpFlDv...
MFENITTAPADPILGLADLLRADERPGKIDLGMGVYNDETGKTPVLTSVKKAEQYLLENETTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRVNYSSPPAHGASVVATILSNDALRAIWEQELTDMRQRIQR...
2D61_1_k12
1
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90655273
256478
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OS(O)(O)CCN1CCOCC1
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8ITD_1_k12
0
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5232593
Q04771
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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4QC4_1_k12
0
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s912
Q13224
[C@@H1][Branch2][Ring1][N][CH1][NH0][Branch1][C][H][C@@H1][Branch1][=N][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][OH0][Ring1][#C][CH2][CH2][C@H1][Branch2][Ring1][=N][NH0][Branch2][Ring1][Branch2][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][Ring1][Branch2...
Cc1ccc(C[C@H]2NOC([C@@H]3CC[C@H](NC4NCNC5NNC=C54)C3)N2)cc1
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5EWL_4_k12
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166929
Q9CA40
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2JIY_1_k12
1
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753
Q23760
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5LK9_1_k12
0
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s450
P07814
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O[C@H]1CCCN[C@@H]1CCCN1CNc2c1ccc(Cl)c2Cl
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7Y1W_1_k12
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52929498
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6AK3_1_k12
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