Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
679
Q12830
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7BLW_2_k12
0
-2.5
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176
P31101
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1E9V_3_k12
0
-2.2
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s1062
P30566
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5NXA_1_k12
1
-9.6
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753
Q9SP37
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5HNE_3_k12
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174
Q9H930
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4PTB_1_k12
0
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86287486
O88831
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CC(C)(CO)[C@@H](O)C(=O)NCC[C@@H](O)Cc1ccccc1
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4CYG_3_k12
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[CH2][Branch1][C][CH3][CH1][=OH0]
CCC=O
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SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDFPDQTLQILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNQKIEGFKRLDCQSAMFNDYNFVFTSFAKKAHFFEGTEKLLEVWFSQGSGDLRTIPRSEWDILLKDVQCSIISVTKTDKQEAYVLSE
3EP8_1_k12
0
-2.8
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753
Q16790
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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WRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFQQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP
8Q1A_1_k12
0
-3.9
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54294271
Q6J4G7
[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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MKNIESLFDYSAGQFEFIDHLLTMGVGVHFAALIFFLVVSQFVAPKYRIATALSCIVMVSAGLILNSQAVMWTDAYAYVDGSYQLQDLTFSNGYRYVNWMATIPCLLLQLLIVLNLKGKELFSTATWLILAAWGMIITGYVGQLYEVDDIAQLMIWGAVSTAFFVVMNWIVGTKIFKNRATMLGGTDSTITKVFWLMMFAWTLYPIAYLVPAFMNNADGVVLRQLLFTIADISSKVIYGLMITYIAIQQSAAAGYVPAQQAL
7O8Y_2_k12
2
-5.4
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6503
P17707
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2A1O_1_k12
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185698
P80457
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OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
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444205
P9WGR1
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8JBM_6_k12
0
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53301867
Q2YYX7
[CH0][=Branch1][C][=OH0][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCC(=O)OC[C@H](O)CO
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6U0O_3_k12
0
-3.5
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174
P0DOX5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MFTSKLLTLVLVVQPGRVLLGMKKRGFGAGKWNGFGGKVQTGETIEQAARRELLEESGLTVDTLHKIGNIKFEFIGETELMDVHIFRADNYEGEPAESDEMRPQWFDIDKIPFSQMWADDILWFPLMLQKKRFLGYFKFQGHDVIVEHKLDEVEDL
5OTN_1_k12
0
-2.1
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s802
P29274
[CH2][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH3]
CCC=CCCCCCCCC(=O)OC[C@@H](O)CO
GdApPdPpIvMvGvSlSvVvYlIlTvVlElLlAvIlAlVvLlAlIqLvGlNlVvLlVlCvWvAlVcWvLpNdSvNvLnQpNdVlTlNcYvFlVvVnSlLlAsAvAlDsInLcVcGsVvLqAlIsPvFlAvIsTvIlSvTvGlFdCkAdAqClHlGvClLlFcIsAlCqFvVnLqVlLsAlQlSlSnIlFqSsLlLlAvInAlIvDlRlYlIcAcIlApIpPvLvRcYsNpGvLvVrTdGpTvRvAsAvGvIsIsAvIvCsWsVvLvSsFcAcIlGsLsTvPlMsLvGpWqNwNcClGvQpPaKpEvGvKqAcHvSvQnGv...
GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSADLEDNWETLNDNLKVIEKADNA...
8CIC_2_k12
0
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62551
P00782
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OCCOCCOCCOCCOCCO
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P0ABQ6
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6FQO_2_k12
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s678
P13750
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DLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA
6B6E_2_k12
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s2
Q6NLB0
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OCCN1CCN(CCS(O)(O)O)CC1
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6HJS_1_k12
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8200
P32340
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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GITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKP
4BX5_1_k12
2
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15906
P13922
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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1LWG_1_k12
0
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s706
P42212
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NC1=CC(Cc2ccccc2)=C2NNNC2N1
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6WYD_5_k12
1
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446875
Q3MUH7
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O[C@H]1[C@H](O)COC[C@@H]1O
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6MGL_1_k12
0
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15091580
P00760
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring1][=C]
O=C(O)[C@@H]1C[C@H](O)[C@H](O)CO1
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1Y3P_3_k12
2
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176
Q8Y8D7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7UVJ_1_k12
0
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679
Q92Z29
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RFP_1_k12
0
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445920
D4Z2G1
[CH1][=CH0][CH0][=Branch1][#Branch2][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][Branch2][SH0][CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][=CH1][Ring2][Ring1][C]
Oc1ccc(-c2cc3ccc(O)cc3s2)cc1
SdKdKdNaSfLpAlLlSvLdTaAlDvQvMqVlSvAlLlLvDvAlEdPfPdIaLdYdSwEpPvFdSaEqAlSrMvMlGaLgLlTlNvLlAlDlRvEvLvVvHsMvIvNsWsAqKvRsVnPgGlFlVvDvLaTdLvHlDvQnVvHlLlLcElCqAqWsLqElIlLlMlIlGvLqVlWvRvScMlEvHpPqGqKwLtLcFnAhPpNpLdLiLdDgRlNvQsGlKvCnVhEvGpMrVsEvIlFvDvMlLsLnAvTlSsSpRlFcRnMvMvNvLqQdGpEsEnFsVsClLvKsSvIlIsLsLlNpSrGrVlYvTvFdLpSdSdTd...
SKKNSLALSLTADQMVSALLDAEPPILYSEPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHR
1GWQ_1_k12
1
-8.9
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174
P02867
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
LdSaAlKvDvLqAlLvLvLlFvTvHqLdPpGdNpNlTaPlFvHsIlLqAsQsVqLvSsKvIlAcYvKvSvGvKrSnGvAvFlLvDvAqFqHvQvIvLvSvEvGvEdNgAsQvAvAsLsTlRvLcSlRqTdFpDpAsFqMpGlVaVaPaPeVeIdReVdKqNdFlQvTrVrPdRpPnCqQsKvSqLwRaAaVqPdPpNrPhTgIsDnKqGfWwVhChVwYySaShEpQvGgEgTiRtAtLgKgIdLdSaAlKvDvLqAlLvLvLlFvTvHqLdPpGdNpNlTaPlFvHsIlLqAsQsVqLvSsKhIlAcYvKvSvGvKnSn...
LSAKDLALLLFTHLPGNNTPFHILAQVLSKIAYKSGKSGAFLDAFHQILSEGENAQAALTRLSRTFDAFMGVVPPVIRVKNFQTVPRPCQKSLRAVPPNPTIDKGWVCVYSSEQGETRALKILSAKDLALLLFTHLPGNNTPFHILAQVLSKIAYKSGKSGAFLDAFHQILSEGENAQAALTRLSRTFDAFMGVVPPVIRVKNFQTVPRPCQKSLRAVPPNPTIDKGWVCVYSSEQGETRALKI
4GHL_1_k12
0
-2.2
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753
Q91XB0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DPRLYFENRSKFIQDQKDKGINPYPHKFERTISIPEFIEKYKDLGNGEHLEDTILNITGRIMRVSASGQKLRFFDLVGDGEKIQVLANYSFHNHEKGNFAECYDKIRRGDIVGIVGFPGKSKKGELSIFPKETILLSACLHMLPMKYGLKDTEIRYRQRYLDLLINESSRHTFVTRTKIINFLRNFLNERGFFEVETPMMNLIAGGANARPFITHHNDLDLDLYLRIATELPLKMLIVGGIDKVYEIGKVFRNEGIDNTHNPEFTSCEFYWAYADYNDLIKWSEDFFSQLVYHLFGTYKISYNKDGPENQPIEIDFTPPY...
6KBF_2_k12
0
-3.4
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8117
P9WKV3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
LdAdEpKdRdPdPaPdAdPkRdLkTdFwRvPvAdDfSaAaAeDqVaVqPqIpAdPkIgSkVmEfViGdDqGwWaFfQpRdVkAwLkTdNwSpAvGgKdVtVfAaGwAdYaSdRpDrRnTrImYiTtIgTdEdPgLdGdYaDfTiTkYmTwWmSwGgSwAiVaGhHpDvGsKdAiVdPtVdAiGgKiFyTtThVhAdPfVpKeTaIkNeAwGdFwQpLdAaDaGaQaTaVfGaIqAwAdPkVtIkIiQaFiDqSaPeIfSdDpKlAvAqVqEqRvAqLkTdVkTdTkDvPvPrVfEaGwGdWkAfWwLdPdDaEdApQrGy...
LAEKRPPPAPRLTFRPADSAADVVPIAPISVEVGDGWFQRVALTNSAGKVVAGAYSRDRTIYTITEPLGYDTTYTWSGSAVGHDGKAVPVAGKFTTVAPVKTINAGFQLADGQTVGIAAPVIIQFDSPISDKAAVERALTVTTDPPVEGGWAWLPDEAQGARVHWRPREYYPAGTTVDVDAKLYGLPFGDGAYGAQDMSLHFQIGRRQVVKAEVSSHRIQVVTDAGVIMDFPCSYGEADLARNVTRNGIHVVTEKYSDFYMSNPAAGYSHIHERWAVRISNNGEFIHANPMNSNVTNGCINLSTENAEQYYRSAVYGDPV...
4Z7A_3_k12
0
-3
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8117
Q6J8F6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGYSAGERIVDIIATDIQTKCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGYSAGERIVDIIATDI
8A1P_1_k12
0
-3.6
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753
B8G5D6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KKILQLTDDSFELNVISASGVVLVDFWAEWCSPCKSISPIIDEISIEYADKLTVGKLNIDQNPVVPTKYGIRSIPTLLLFKSGEVIATKVGALSKAQLREFLDAYL
7OOL_4_k12
0
-2.9
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62551
P0DTC2
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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NLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPCNGVEGFNCYFPLQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCGGTLEVLFQ
7D30_8_k12
0
-3.6
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15451724
Q6P988
[NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][=CH0][Branch1][Branch1][CH0][Ring1][=Branch2][=OH0][NH0][Branch1][C][CH3][CH2][NH0][Ring1][Branch2][H]
CN1CNc2c1c(=O)n(C)c(=O)n2C
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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDTICAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRAL...
6TV4_2_k12
1
-7.3
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753
Q15059
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5BPX_1_k12
0
-3.7
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49852665
Q0QF01
[NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][#Branch2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH1][Ring1][=N]
O=C(Nc1cccc(Oc2ccccc2)c1)c1ccccc1C(F)(F)F
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PRIKKFAIYRWDPDKTGDKPHMQTYEIDLNNCGPMVLDALIKIKNEIDSTLTFRRSCREGICGSCAMNINGGNTLACTRRIDTNLDKVSKIYPLPHMYVIKDLVPDLSNFYAQYKSIEPYLKKKDESQEGKQQYLQSIEEREKLDGLYECILCACCSTSCPSYWWNGDKYLGPAVLMQAYRWMIDSRDDFTEERLAKLQDPFSLYRCHTIMNCTGTCPKGLNPGKAIAEIKKMMATYKETTAKEEMERFWNKNLGSNRPLSPHITIYRWSLPMAMSICHRGTGIALSAGVSLFGLSALLLPGNFESHLELVKSLCLGPTL...
3AEB_1_k12
1
-9.6
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118421251
Q328F6
[CH3][NH0][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH1][=CH0][Branch1][=C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][OH0][CH2][CH2][OH0][H][CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][CH1][=CH0][Ring1][#Branch1][FH0][=CH0][Ring2][Ring1][=Branch2][FH0]
CN1CNc2c1cc(C(=O)NOCCO)c(Nc1ccc(Br)cc1F)c2F
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7M0U_1_k12
1
-8.7
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445395
P13922
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4N82_1_k12
1
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s520
P40149
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CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)NCCC(=O)NCCS
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VELTDGFHVLIDALKMNDIDTMYGVVGIPITNLARMWQDDGQRFYSFRHEQHAGYAASIAGYIEGKPGVCLTVSAPGFLNGVTSLAHATTNCFPMILLSGSSEREIVDLQQGDYEEMDQMNVARPHCKASFRINSIKDIPIGIARAVRTAVSGRPGGVYVDLPAKLFGQTISVEEANKLLFKPIDPAPAQIPAEDAIARAADLIKNAKRPVIMLGKGAAYAQCDDEIRALVEETGIPFLPMGMAKGLLPDNHPQSAAATRAFALAQCDVCVLIGARLNWLMQHGKGKTWGDELKKYVQIDIQANEMDSNQPIAAPVVGDI...
2JIB_1_k12
1
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s8
P0DTC1
[C@H1][C@@H1][Branch2][Ring1][=Branch1][NH0][Ring1][Ring1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][NH1][NH0][Branch1][C][H][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring2][Ring1][O][CH0][=Branch1][C][=OH0][OH0][H]
NNNCCCCCCCCN1[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)[C@@H]21
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SPVRVGLSVDASALGHTIPPDYTGLSYEQAQMANPNYFSGANTQLAGFLRTLGRQGVLRIGGNTSEYTFWNRHAKPTAADEHLAAGPDKGHHAAAREVITPEAVNNLSEFLDKTGWKLIYGLNLGKGTPENAADEAAYVMETIGADRLLAFQLGNEPDLFYRNGIRPASYDFAAYAGDWQRFFTAIRKRVPNAPFAGPDTAYNTKWLVPFADKFKHDVKFISSHYYAEGPPTDPSMTIERLMKPNPRLLGETAGLKQVEADTGLPFRLTQTNSCYQGGKQGVSDTFAAALWAGDLMYQQAAAGSTGINFHGGGYGWYTPV...
5L77_1_k12
1
-9.1
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s940
P28482
[NH0][Branch1][C][H][C@H1][Branch1][=N][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH1][=CH0][Branch2][Ring1][=Branch2][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH1][=CH1][Ring2][Ring1][=N]
Fc1ccc(C2NNC=C2C2=C[C@@H](NC3CCCCC3)NC=C2)cc1
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4FV0_2_k12
1
-8.4
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s648
P0C1B3
[CH2][NH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH2][C@@H1][CH2][CH2][NH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][CH2][CH2][Ring1][O][CH2][CH2][C@@H1][Branch2][Ring2][C][C@H1][CH1][NH0][Branch1][C][H][CH1][=CH0][Branch1][C][BrH0][CH1][=CH0][Ring1][Branch2][CH2][CH2][CH0][=C...
NC(=O)N1CCC(CC(=O)N2CCC([C@@H]3c4c(Br)cc(Cl)cc4CCC4=CC(Br)=CNC43)CC2)CC1
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GFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYITAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHSLYSLR...
1O5M_2_k12
1
-10.5
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444205
Q59H18
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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GLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAVQEGFNFDNQAAIFLTYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVVQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFLFQGVAAGCTQV...
7PN8_1_k12
0
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243
A0A481WNM5
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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4GI5_2_k12
2
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17472
P0DV45
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OCCOCCOCCOCCOCCOCCO
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GITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGY
4NAJ_2_k12
0
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753
Q9JLV6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3ZVM_1_k12
0
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679
P81460
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7G8L_3_k12
0
-2.2
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174
J9U5U9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5Z7Z_1_k12
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444205
P0DOX5
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7S7I_2_k12
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679
P42371
[OH0][=S@@][Branch1][C][CH3][CH3]
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5UCI_1_k12
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446996
P07949
[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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PGDKICIGYHANNSTTQVDTLLEKNVTVTHSVELLENQKEKRFCKIMNKAPLDLKDCTIEGWILGNPKCDLLLGDQSWSYIVERPNAQNGICYPGVLNELEELKAFIGSGERVERFEMFPKSTWAGVDTSRGVTNACPSYTIDSSFYRNLVWIVKTDSATYPVIKGTYNNTGTQPILYFWGVHHPLDTTVQDNLYGSGDKYVRMGTESMNFAKSPEIAARPAVNDQRSRIDYYWSVLRPGETLNVESNGNLIAPWYAYKFVSTNKKGAVFKSDLPIENCDATCQTITGVLRTNKTFQNVSPLWIGECPKYVKSESLRLAT...
5T0D_2_k12
0
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s607
Q8JUX6
[NH0][Branch1][C][H][Branch1][#C][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OCC(CO)(CO)NCCCS(O)(O)O
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SINGRKPSEIFKAQALLYKHIYAFIDSMSLKWAVEMNIPNIIQNHGKPISLSNLVSILQVPSSKIGNVRRLMRYLAHNGFFEIITKEEESYALTVASELLVRGSDLCLAPMVECVLDPTLSGSYHELKKWIYEEDLTLFGVTLGSGFWDFLDKNPEYNTSFNDAMASDSKLINLALRDCDFVFDGLESIVDVGGGTGTTAKIICETFPKLKCIVFDRPQVVENLSGSNNLTYVGGDMFTSIPNADAVLLKYILHNWTDKDCLRILKKCKEAVTNDGKRGKVTIIDMVIDKKKDENQVTQIKLLMDVNMACLNGKERNEEE...
6CIG_4_k12
0
-4.8
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13422336
O48917
[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][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Ring2]
CC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
QdIfSdVlRlGaLdAqGdVpEvNlVlTvEvLlKlKvNqFlNqRvHcLlHcFpTvLvVnKhDdRvNvVpAdTdPlRqDsYsYlFvAsLnAlHlTsVlRvDvHqLlVvGvRlWaIvRvTlQvQvHvYcYlEvKvDqPaKfReIeYeYeLeSdLqEaFaYfMaGfRaTdLrQlNlTsMsVsNqLqAsLcErNvAnCvDcEvAsTvYvQvLvGvLdDhMvEvEvLsEsEvIvEaEaDgAqGqLqGdNqGfGdLlGnRpLlAlAnCqFlLlDqSlMcAqTlLlGsLhAqAyYeGyYfGhIaRrYaEqFwGhIaFwNfQwKdIaCd...
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDT...
1WW2_1_k12
1
-7.8
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753
P15121
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3V1O_1_k12
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444205
O14842
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3ES6_6_k12
0
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91810427
Q18B70
[NH0][Branch1][C][H][CH0][Branch1][P][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][#Branch2][=CH1][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH0][Ring1][Branch2][CH0][Ring2][Ring1][#Branch1][=OH0]
COc1cccc2c(=O)[nH]c(-c3ccc(CN(C)C)cc3)cc12
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GTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTIKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPEYLITYQIMKP
4UW1_2_k12
1
-11.3
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753
Q96PN6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4OZ3_3_k12
0
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8117
Q60972
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTG...
8AKE_1_k12
0
-3.1
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753
P30419
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4KNS_1_k12
0
-3.6
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
7GS6_1_k12
0
-2.3
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1567
Q8NTR2
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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4GJZ_1_k12
0
-2.1
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444205
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3M8M_1_k12
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s798
Q60631
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2GRJ_1_k12
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121225586
Q9UKK9
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Q46938
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PEU_1_k12
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753
P9WNS5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8CGA_1_k12
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8117
P9WN67
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6WMV_6_k12
0
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174
B7N7Q5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5WMG_2_k12
0
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s692
Q56313
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][#Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][#Branch1][NH0][Branch1][C][H][OH0][H][=CH1][CH2][Ring1][N][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch2][OH0][H]
O=C1NC(NO)=CCN1[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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ELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLGELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDIL...
4HKP_3_k12
1
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44338501
Q12306
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4GGQ_2_k12
1
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174
P79800
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SQALSDDIGFLLSRVGGMVLGAVNKALVPTGLRVRSYSVLVLACEQAEGVNQRGVAATMGLDPSQIVGLVDELEERGLVVRTLDPRRNKLIAATEEGRRLRDDAKARVDAAHGRYFEGIPDTVVNQMRDTLQSIAFPTFV
3FM5_1_k12
0
-2.5
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753
P68873
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHADKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHVLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
8FDK_2_k12
0
-4
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445184
P20917
[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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6UGX_3_k12
0
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124886
P31320
[CH0][=Branch1][C][=OH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H]
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
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MVHYKLTYFAIRGAGECARQIFALADQEFEDVRLDKEQFAKVKPDLPFGQVPVLEVDGKQLAQSLAICRYLARQFGFAGKSTFDEAVVDSLADQYSDYRVEIKSFFYTVIGMREGDVEQLKKEVLLPARDKFFGFITKFLKKSPSGFLVGDSLTWVDLLVSEHNATMLTFVPEFLEGYPEVKEHMEKIRAIPKLKKWIETRPETLFVHYKLTYFAIRGAGECARQIFALADQEFEDVRLDKEQFAKVKPDLPFGQVPVLEVDGKQLAQSLAICRYLARQFGFAGKSTFDEAVVDSLADQYSDYRVEIKSFFYTVIGMREG...
4OFN_1_k12
2
-5.7
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8200
Q9K3S8
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MTAVEFIEPLTHEEGVSQATKLFVDTYGAAPEGVWAAPGRVNLIGEHTDYNAGLCLPIALPHRTFIALKPREDTKVRVVSGVAPDKVAEADLDGLKARGVDGWSAYPTGVAWALRQAGFDKVKGFDAAFVSCVPLGSGLSSSAAMTCSTALALDDVYGLGYGDSDAGRVTLINAAIKSENEMAGASTGGLDQNASMRCTEGHALLLDCRPELTPLENVSQQEFDLDKYNLELLVVDTQAPHQLNDGQYAQRRATCEEAAKILGVANLRVTADGISKADDQFQALKETLDALPDETMKKRVRHVVTEIERVRSFVRAFAQG...
6TER_7_k12
0
-3.4
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4369116
P29473
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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4CTY_4_k12
1
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444205
Q04957
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7UCF_1_k12
0
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222656
Q8BHN3
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O=C(O)C[C@H](O)C(=O)O
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7JWF_4_k12
0
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24689405
Q4LAB0
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CN(C)C(=O)c1ccc(F)cc1Br
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7H3O_1_k12
2
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444205
P29473
[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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7BDB_3_k12
0
-4
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12587
P44878
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][C][CH3][CH3]
CC(C)CCC(=O)O
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1QS0_1_k12
0
-3.4
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753
P33558
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SPIRRDAFSIIEAEEYNSTNSSTLQVIGTPNNGRGIGYIENGNTVTYSNIDFGSGATGFSATVATEVNTSIQIRSDSPTGTLLGTLYVSSTGSWNTYNTVSTNISKITGVHDIVLVFSGPVNVDNFIFSRSS
1UY4_2_k12
0
-2.8
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s522
P11309
[C@@H1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][C@@H1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][=Branch1][H]
NC[C@H]1N[C@H](Cc2ccc(O)cc2)C(=O)N1CC=O
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6MAS_1_k12
1
-7.1
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753
P30822
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSETYNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSASSFIITSNMFCAGYLEGGKDACQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGFYTKLCNYVSWIKQTIASN
3UUZ_2_k12
0
-2.9
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10267
P9WIL5
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s424
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1HBK_1_k12
2
-6.9
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90655273
Q28142
[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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2XB6_3_k12
0
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8117
Q65XA0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6TIV_1_k12
0
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s586
P29475
[NH0][Branch2][Ring1][O][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][ClH0][CH0][=CH0][Branch1][C][FH0][CH1][=CH1][CH0][Branch1][C][FH0][=CH0][Ring1][Branch2][SH0][Ring1][N][Branch2][Ring1][=Branch2][CH2][CH0][=CH1][CH0][Branch1][N][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][=CH1][CH1][=CH0][Ring...
CN[C@H]1CC[C@H](N(Cc2cc(C3=CCNC=C3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
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LSHCGRAAHCEPLRYNVCLGSALPYGATTTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDHFPEGCPNEVQNIKFNSSGQCEAPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRFGEPTSSETLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILAVAQ...
6O3C_4_k12
1
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679
P11172
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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2AOC_1_k12
0
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439553
P15263
[C@][Branch1][Ring2][CH2][OH0][H][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@@](O)(CO)[C@H](O)[C@H]1O
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2CGL_2_k12
2
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s796
Q9UGL1
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5A9Y_1_k12
2
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449607
H3ZPL1
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3DUV_1_k12
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444205
Q60675
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5IK8_3_k12
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s1093
P26836
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CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
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PSIVIASAARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPAGEGQNPARQAAMKAGVPQEATAWGMNQLAGSGLRAVALGMQQIATGDASIIVAGGMESMSMAPHCAHLRGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAVASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGTVTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKALERAGWKIGDLDLVEANEAFAAQ...
1M1O_1_k12
2
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s606
P01854
[CH2][Branch1][O][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCCN1CCOCC1
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8CW2_1_k12
2
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447053
P05164
[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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5QJ2_3_k12
0
-3.8
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