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
86281299
P15207
[NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][Branch2][CH0][=CH1][CH1][=CH1][OH0][Ring1][Branch1][CH1][=CH1][Ring1][O][Branch2][Ring1][Branch2][CH2][CH0][=CH0][Branch1][=N][OH0][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][S][C@@H1][CH2][...
O=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccco2)cc1)C1CCCC1
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VADLKAFSKHIYNAYLKNFNMTKKKARSILTAPFVIHDIETLWQAEKVWGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKD
5U3U_1_k12
1
-10.6
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679
O57947
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QH1_1_k12
0
-2
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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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5LFU_2_k12
0
-3.2
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s388
P54634
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLLTVPELTQQMFDSKNMMAACDPRHGRYLTVAAIFRGRMSMKEVDEQM...
7DBD_3_k12
1
-9.1
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s793
Q8C9A2
[CH0][Branch2][Ring1][N][CH1][NH0][Branch1][C][H][NH0][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][CH0][=Branch1][C][=OH0][C@H1][C@@H1][Ring1][O][CH2][CH1][=CH1][CH2][Ring1][=Branch1][=CH1][CH0][Branch2][Ring1][#Branch2][CH0][=CH1][CH1][=CH0][Branch1][S][CH0][Branch1][N][NH0][CH2][CH2][C@@H1][Branch1][Ring1][OH0][H...
COc1ccc(C2NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)N2CC[C@@H](O)C2)cc1
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VKRVTAITKVEREAVLVCELPSFDVTDVEFDLFRARESTDKPLDVAAAIAYRLLLGSGLPQKFGCSDEVLLNFILQCRKKYRNVPYHNFYHVVDVCQTIHTFLYRGNVYEKLTELECFVLLITALVHDLDHMGLNNSFYLKTESPLGILSSASGNTSVLEVHHCNLAVEILSDPESDVFDGLEGAERTLAFRSMIDCVLATDMAKHGSALEAFLASAADQSSDEAAFHRMTMEIILKAGDISNVTKPFDISRQWAMAVTEEFYRQGDMEKERGVEVLPMFDRSKNMELAKGQIGFIDFVAAPFFQKIVDACLQGMQWTVD...
5G5V_4_k12
1
-11.5
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s216
P00415
[NH0][Branch2][Ring1][Branch1][C@H1][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][N][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1...
Nc1ccc(CCNC2=C3NCN([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)C3NCN2)cc1
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YYTPKIIVDYIVKKTLKNHDIIKNPYPRILDISCGCGNFLLEVYDILYDLFEENIYELKKKYDENYWTVDNIHRHILNYCIYGADIDEKAISILKDSLTNKIKINLFCCDSLKKKWRYKFDYIVGNPPYIGHKKLEKKYKKFLLEKYSEVYKDKADLYFCFYKKIIDILKQGGIGSVITPRYFLESLSGKDLREYIKSNVNVQEIVDFLGANIFKNIGVSSCILTFDKKKTKETYIDVFKIKNEDICINKFETLEELLKSSKFEHFNINQRLLSDEWILVNKDDETFYNKIQEKCKYSLEDIAISFQGIITGCDKAFILS...
8CY2_2_k12
1
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s989
O18333
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NC1C=C([C@@H](CCN[C@@H]2CCc3ccccc32)c2ccccc2)C2=C(NNN2)N1
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7LAL_2_k12
1
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11146
P00396
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CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
5X19_4_k12
2
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12374
Q9I685
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
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7ZD2_2_k12
0
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s577
P9WPX7
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O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NO)C1
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1H0S_2_k12
1
-7.6
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s551
P15121
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CN1C=C2CC(NC3NC(O)N(CC4NCN(C)N4)C(=O)N3Cc3cc(F)c(F)cc3F)=C(Cl)C=C2N1
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8HUV_1_k12
1
-10.2
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s704
P15207
[CH2][Branch2][Ring1][C][NH0][Branch1][C][H][NH0][CH2][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][=Branch2]
CN(C)c1ccc(CNN2CNNC2)cc1
LdYdFdQdSdMpFdSpYpDvQvFvFvRvDvKvIvMvEvKcKvQvDqHlTnYrRdVdFdKwTdVwNaRaWdAlDvAdYpPpFwAtQaHtFvShKdDiVfSgVeWfCaSaNlDlYqLaGsMlSlRnHpPpQlVlLvQvAlTlQvEvTlLcQvRpHpGnVfGfAcGpGaTaRcNvIpSsGsTdSdKvFlHqVvEvLlEqQvEvLlAcEvLlHlQvKfDaStAkLaLwFfSqSfCvFlVlAvNqDqSlTlLlFlTlLvAlKqIpLqPpGlCeEeIeYeSeDeAlGlNdHdApSsMnIlQnGnIpRlNvSsGvAhAhKyFhVyFd...
LYFQSMFSYDQFFRDKIMEKKQDHTYRVFKTVNRWADAYPFAQHFSKDVSVWCSNDYLGMSRHPQVLQATQETLQRHGVGAGGTRNISGTSKFHVELEQELAELHQKDSALLFSSCFVANDSTLFTLAKILPGCEIYSDAGNHASMIQGIRNSGAAKFVFRHNDPDHLKKLLEKSNPKIPKIVAFETVHSMDGAICPLEELCDVSHQYGALTFVDEVHAVGLYGSRGAGIGERDGIMHKIDIISGTLGKAFGCVGGYIASTRDLVDMVRSYAAGFIFTTSLPPMVLSGALESVRLLKGEEGQALRRAHQRNVKHMRQLLM...
5QR8_2_k12
0
-4.9
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s232
P00339
[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][=CH1...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
AdTdLpKcDvQvLvIdHdNdLdLdKdEdEdHpVdPwHdNaKeIeTeVeVeGdVlGdAlVaGsMvAlClAvIvSlIcLfMvKvEvLrAtDlEeIyAeLyVeDdVpMpEvDvKvLfKvGvEsMqMvDvLvQvHvGcSvLvFvLtRrTnPnKyIyVySyGdKnDqYlNvVrTlAaNqShRqLaVyVeIyTpAdGdAdRdQdQaEfGpEdSfRlLlNvLrVvQvRvNvVlNvIvFvKlFpIpIlPvNsInVcKvYrSrPvNnChKqLyLeVyVeSrNtPpVqDfIlLvTlYvVsAsWcKvIvSnGvFdPdKqNlRrVrIwGySl...
ATLKDQLIHNLLKEEHVPHNKITVVGVGAVGMACAISILMKELADEIALVDVMEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSRLVVITAGARQQEGESRLNLVQRNVNIFKFIIPNIVKYSPNCKLLVVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWILGEHGDSSVPVWSGVNVAGVSLKNLHPELGTDADKEHWKAVHKEVVDSAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPISTMIKGLYGIKENVFLSVPCILGQNGISDVVKVTLTPEEEAHLKKSAD...
9LDB_1_k12
1
-10.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
s846
Q9NP87
[CH2][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCNCC1
WdMaPdAqYfAlClQqRaPfTfPfLpTdHaHaNeTvGvLlSlEvAlLlEcIlLvAlElAvAcGvFlEvGvSnEnGvRsLnLlTlFsCnRsAvAsSrVsLrKsArLdPhShPyVdTqTdLlSvQvLcQpGpLhPhHsFdGdEdHvSsSsRlVqVvQvEcLcLnEvHpGvVdCdEvEvVsEvRcVlRvRpSdEqRsYnQvTqMlKvLqFqTcQlIfFfGqVgGhVsKvTnAsDvRvWcYvRvEvGvLdRrTdLlDvDvLcRvEvQcPvQvKpLdTdQpQrQrKvAvGsLsQvHqHvQvDlLlSvTdPwVaLfRpSvDqVvDv...
WMPAYACQRPTPLTHHNTGLSEALEILAEAAGFEGSEGRLLTFCRAASVLKALPSPVTTLSQLQGLPHFGEHSSRVVQELLEHGVCEEVERVRRSERYQTMKLFTQIFGVGVKTADRWYREGLRTLDDLREQPQKLTQQQKAGLQHHQDLSTPVLRSDVDALQQVVEEAVGQALPGATVTLTGGFRRGKLQGHDVDFLITHPKEGQEAGLLPRVMCRLQDQGLILYHQAFERSFCIFRLPQPGSWKAVRVDLVVAPVSQFPFALLGWTGSKLFQRELRRFSRKEKGLWLNSHGLFDPEQKTFFQAASEEDIFRHLGLEYL...
4M04_1_k12
0
-3.8
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5288845
P47895
[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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1HEU_2_k12
0
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174
Q9ZAG3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6JE3_1_k12
0
-2.2
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174
P0C6U8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GPMDNLYLAVLRASEGKKDERDRVQKKTFTKWVNKHLIKAQRHISDLYEDLRDGHNLISLLEVLSGDSLPREKGRMRFHKLQNVQIALDYLRHRQVKLVNIRNDDIADGNPKLTLGLIWTIILHFQISDIQVSGQSEDMTAKEKLLLWSQRMVEGYQGLRCDNFTTSWRDGRLFNAIIHRHKPMLIDMNKVYRQTNLENLDQAFSVAERDLGVTRLLDPEDVDVPQPDEKSIITYVSSLYDAMP
4Q57_1_k12
0
-2.2
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s926
P15121
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1]...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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AKPVYKRILLKLSGEALQGTEGFGIDASILDRMAQEIKELVELGIQVGVVIGGGNLFRGAGLAKAGMNRVVGDHMGMLATVMNGLAMRDALHRAYVNARLMSAIPLNGVCDSYSWAEAISLLRNNRVVILSAGTGNPFFTTDSAACLRGIEIEANVVLKATKVDGVFTADPAKDPTATMYEQLTYSEVLEKELKVMDLAAFTLARDHKLPIRVFNMNKPGALRRVVMGEKEGTLITEAKPVYKRILLKLSGEALQGTEGFGIDASILDRMAQEIKELVELGIQVGVVIGGGNLFRGAGLAKAGMNRVVGDHMGMLATVMN...
2V4Y_1_k12
1
-8.7
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753
O75367
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVN...
7Q1P_3_k12
0
-3.7
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174
P59206
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7AAG_1_k12
0
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180
Q9BS40
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][CH3]
CC(C)=O
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2BO9_3_k12
0
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753
P31614
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4C7W_5_k12
0
-3
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753
O82413
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8SFS_1_k12
0
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174
P56989
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4DZ3_1_k12
0
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176
P42556
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4CM4_4_k12
0
-2
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176
Q939D2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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QFAVGEIITDMAAAAWKVGLPIGCIYLADMNSSESVGSDAPCVVKVEPSDNGPLFTELKFYQRAAKPEQIQKWIRTRKLKYLGVPKYWGSGLHDKNGKSYRFMIMDRFGSDLQKIYEANAKRFSRKTVLQLSLRILDILEYIHEHEYVHGDIKASNLLLNYKNPDQVYLVDYGLAYRYCPEGVHKAYAADPKRCHDGTIEFTSIDAHNGVAPSRRGDLEILGYCMIQWLTGHLPWEDNLKDPKYVRDSKIRYRENIASLMDKCFPAANAPGEIAKYMETVKLLDYTEKPLYENLRDILLQGLKAIGSKDDGKLDL
6CQH_1_k12
0
-3.4
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s473
P11838
[C@H1][NH0][Branch1][C][H][CH1][Branch1][S][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch1][CH1][=CH1][NH0][Ring1][S][NH0][Branch1][C][H][CH1][=CH0][Ring2][Ring1][Ring2][CH0][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][Ring1][=Branch2]
Nc1cccc(C2=CNN3C=CC(Nc4cccc(Cl)c4)N[C@H]23)c1
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GPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATDL...
3E7V_2_k12
1
-11.3
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753
Q9UIF8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQP...
4AI9_2_k12
0
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s662
P62262
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5SA4_1_k12
0
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s593
Q70LM7
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CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)O
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6MFX_3_k12
2
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5232593
Q8N6T7
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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4QME_2_k12
0
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132281879
Q6P988
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CCCCC(=O)O[C@H](COC(=O)CC)CO[P@@](=O)(O)OC[C@@H](O)CO[P@](=O)(O)OC[C@H](O)CO
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6ZFT_4_k12
2
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s486
P42556
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4CM3_1_k12
1
-11.2
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174
P15207
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1T7M_1_k12
0
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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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GSQGETLGEKWKKKLNQLSRKEFDLYKKSGITEVDRTEAKEGLKRGETTHHAVSRGSAKLQWFVERNMVIPEGRVIDLGCGRGGWSYYCAGLKKVTEVRGYTKGGPGHEEPVPMSTYGWNIVKLMSGKDVFYLPPEKCDTLLCDIGESSPSPTVEESRTIRVLKMVEPWLKNNQFCIKVLNPYMPTVIEHLERLQRKHGGMLVRNPLSRNSTHEMYWISNGTGNIVSSVNMVSRLLLNRFTMTHRRPTIEKDVDLGAGTRH
2XBM_1_k12
0
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43556202
P38792
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH2][NH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][CH0][=CH1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][Branch2][CH2][CH2][Ring2][Ring1][Ring1]
NC1CCN(C(=O)c2ccc(=O)[nH]c2)CC1
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7QVV_1_k12
2
-6.3
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753
P34913
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5AI4_3_k12
0
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24139
Q9P2W7
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CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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1V84_1_k12
2
-5.3
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79025
P68136
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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2YIH_2_k12
0
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6503
P00178
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7EDB_2_k12
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10635
P49699
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C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
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2Z4J_1_k12
1
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54294271
P11169
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7O8L_2_k12
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P38585
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6O9A_1_k12
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62551
P18895
[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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3HZP_1_k12
0
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8200
P07342
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6KXK_5_k12
0
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78333409
Q9LTR9
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NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCCCCCO)C(=O)NCCC1CCCCC1
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4C7I_2_k12
1
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17472
B8NJH3
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OCCOCCOCCOCCOCCOCCO
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7AOO_2_k12
0
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304590
A0A166YZY4
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5C3S_2_k12
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5288845
P30822
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][H]
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5VN1_2_k12
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s48
P31356
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OCCN1CCN(CCS(O)(O)O)CC1
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1CZB_1_k12
0
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90655273
Q00526
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5232593
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MLTDPIADMLTRIRNATRVYKESTDVPASRFKEEILRILAREGFIKGYERVDVDGKPYLRVYLKYGPRRQGPDPRPEQVIHHIRRISKPGRRVYVGVKEIPRVRRGLGIAILSTSKGVLTDREARKLGVGGELICEVW
4KHP_1_k12
2
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s1067
P15555
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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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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SRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPYAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVAALLSCTSHKDYPFHEEF
1AZ2_2_k12
1
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444655
Q6PJP8
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NC(=[NH2+])c1ccccc1
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1JBU_1_k12
0
-4
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174
P0DOH8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5OW2_1_k12
0
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s171
P03369
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9G0K_1_k12
1
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4I1D_2_k12
0
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753
Q4D3W2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4M06_2_k12
0
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6503
Q9SG95
[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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8GF3_2_k12
0
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169491020
Q68T42
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CC=C=CN(C)C1CCS(=O)(=O)CC1
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7GOC_1_k12
0
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16741254
P60016
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3K1W_4_k12
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6503
Q652L6
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NC(CO)(CO)CO
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7BQ6_1_k12
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B4RNT1
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OCCO
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6YKT_2_k12
0
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6KRX_1_k12
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Q13490
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8ABV_2_k12
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8172
P06276
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3P77_1_k12
0
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2879
Q05603
[CH3][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2]
Cc1ccc(O)cc1
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TLHALLRDIPAPDAEAMARAQQHIDGLLKPPGSLGRLETLAVQLAGMPGLNGTPQVGEKAVLVMCADHGVWDEGVAVYPKIVTAIMAANMTRGTTGVCVLAAQAGAKVHVIDVGIDAEPIPGVVNMRVARGCGNIAVGPAMSRLQAEALLLEVSRYTCDLAQRGVTLFGVGEMGMANTTPAAAMVSVFTGSDAKEVVGIGANLPPSRIDNKVDVVRRAIAINQPNPRDGIDVLSKVGGFDLVGMTGVMLGAARCGLPVLLDGFLSYSAALAACQIAPAVRPYLIPSHFSAEKGARIALAHLSMEPYLHMAMRLGEGSGAA...
4KQK_1_k12
0
-4.9
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444205
P0C6Y8
[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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5FMD_2_k12
2
-5
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753
P9WNL1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8D8X_2_k12
0
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s577
P29473
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4PV1_2_k12
1
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679
Q92974
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7G8V_2_k12
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174
P49047
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QOY_1_k12
0
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s48
P0A988
[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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9IIL_3_k12
1
-10.4
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447053
P29016
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174
O00214
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5IF5_1_k12
0
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s182
Q99683
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CC(C)(C)c1ccc(C(=O)NC2=CN3CC(C4=CNNC4)=CC=C3N2)cc1
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4BHN_2_k12
1
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62551
P71447
[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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4LGZ_2_k12
0
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2554
Q6N8N2
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NC(=O)N1c2ccccc2C=Cc2ccccc21
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6TFB_1_k12
1
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174
Q6F2U9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7MMZ_2_k12
0
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8172
Q81K75
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OCCOCCOCCO
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3IFS_1_k12
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16774514
P42568
[ClH0][CH0][=CH1][CH1][=CH0][Branch1][N][NH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][CH2][OH0][CH3][H][CH1][=CH0][Ring1][=N][NH0][Branch1][C][H][H]
COCC(=O)Nc1ccc(Cl)c(N)c1
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CAVQVKLELGHRAQVRKKPTVEGFTHDWMVFVRGPEHSNIQHFVEKVVFHLHESFPRPKRVCKDPPYKVEESGYAGFILPIEVYFKNKEEPRKVRFDYDLFLHLEGHPPVNHLRCEKLTFNNPTEDFRRKLLKA
7VKH_2_k12
2
-5
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s970
Q52675
[CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=CH0][CH1][Branch1][#Branch2][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][H][CH1][=CH1][CH1][=CH1][Ring1][O]
CNC1=C2C=CC=CC2NCN1
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GTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRSARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPAGMSAKMLGGVFKIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFPPDESIDLYQVIHKM
6SZ1_1_k12
2
-6.5
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753
Q59560
[CH1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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APDREKALELAMAQIDKNFGKGSVMRLGEEVRQPISVIPTGSISLDVALGIGGLPRGRVIEIYGPESSGKTTVALHAVANAQAAGGIAAFIDAEHALDPEYAKKLGVDTDSLLVSQPDTGEQALEIADMLVRSGALDIIVIDSVAALVPRAEIEGEMGDSHVGLQARLMSQALRKMTGALNNSGTTAIFINALREKTTTGGKALKFYASVRLDVRRIETLKDGTDAVGNRTRVKVVKNKVSPPFKQAEFDILYGQGISREGSLIDMGVEHGFIRKSGSWFTYEGEQLGQGKENARKFLLENTDVANEIEKKIKEKLG
2ZRI_1_k12
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439035
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4JZ3_2_k12
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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s56
P42212
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NC1=CNCN1[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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3RGG_1_k12
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8IU1_1_k12
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867
P08482
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s430
Q9H7Z6
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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