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
974
Q5AME2
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
NC(=O)C(=O)O
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6CEP_2_k12
0
-4.5
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64960
P54635
[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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1W2U_1_k12
2
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753
P21179
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3FX3_1_k12
0
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445184
P05164
[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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3F9P_1_k12
0
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445184
P0DTC2
[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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1HGJ_3_k12
0
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174
A7LXU3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7KXC_2_k12
0
-2.1
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444205
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s45
A0A452E9Y6
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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P9WNX1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GKKCYKLENEKLFEEFLELCKMQTADHPEVVPFLYNRQQRAHSLFLASAEFCNILSRVLSRARSRPAKLYVYINELCTVLKAHSAKKKLNGKKCYKLENEKLFEEFLELCKMQTADHPEVVPFLYNRQQRAHSLFLASAEFCNILSRVLSRARSRPAKLYVYINELCTVLKAHSA
5GRQ_1_k12
0
-2.8
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8172
P04058
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7B38_5_k12
0
-4.4
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8200
Q92835
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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2BML_1_k12
0
-3.3
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174
P13753
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5NQ0_1_k12
0
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s217
P0DTD1
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7JPE_2_k12
1
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8117
Q02790
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7VLM_1_k12
0
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137348021
P14749
[CH2][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][CH2][CH2][Ring1][#Branch2][NH0][Branch1][C][H][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Branch1][C][ClH0][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch2]
CCC(=O)N1CCN(C(=O)CNc2cc(Cl)c(Cl)cc2OC)CC1
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4M21_2_k12
2
-5.4
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90655273
P07062
[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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5JNT_1_k12
2
-5.7
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446996
277670
[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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4XOP_3_k12
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Q9H930
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4RR4_2_k12
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5DDA_3_k12
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871518
P08709
[CH1][=CH0][Branch1][=N][CH2][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][CH1][=CH0][OH0][CH2][OH0][CH0][Ring1][Branch1][=CH1][Ring1][P]
c1cc2c(cc1CNC1CCCC1)OCO2
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VIDAINSGATLKDINAIPDDMMDDIYSYAYDFYNKGRIEEAEVFFRFLCIYDFYNVDYIMGLAAIYQIKEQFQQAADLYAVAFALGKNDYTPVFHTGQCQLRLKAPLKAKECFELVIQHSNDEKLKIKAQSYLDAIQGSISTAVIDAINSGATLKDINAIPDDMMDDIYSYAYDFYNKGRIEEAEVFFRFLCIYDFYNVDYIMGLAAIYQIKEQFQQAADLYAVAFALGKNDYTPVFHTGQCQLRLKAPLKAKECFELVIQHSNDEKLKIKAQSYLDAI
7O6S_2_k12
1
-7.3
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s997
P00749
[C@@H1][Branch2][Ring1][=N][NH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH0][Branch1][S][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][=OH0][H][Branch1][#Branch2][C@@H1][CH2][CH2][CH2][CH2][NH0][Ring1][=Branch1][H][C@H1][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH0]...
CC1=C(CCO)S[C@@H]([C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]2CCCCN2)N1
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VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQLFNNTCINGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGGG...
4DKV_1_k12
1
-9
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8117
O29502
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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VFIRSAINRVHQNSAANGGELPRIVFPEGTSTKVLKALATLVEEKICQPILLGYPERVKEKIKALDIPLLNDVSIVHPSSHPKYFSFVEKLYSLRQRKGINLGEAERLMADPNYFAAMMVNQGEADGMVSGSSINYADAVRPILQTIGVYKEGIPAGLNFVLLEDKFLVLADTTVNLNPTAEQCAQIALQAAKIVEYFGIEPRVAMLSYSNFSGAEGTPRKMKKAAEIARSLRPDLMIEGDMQADTAVNPEIMERLFPFSGLKGGANVLVFPNLESSNIAYKLIQQIGKAEVIGPFLTGVRRSANVLQRTTTVDGIVNSV...
6ZNT_3_k12
0
-3.5
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4JYK_1_k12
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134812666
P29473
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6CWH_1_k12
2
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753
P59337
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3A2L_2_k12
0
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174
A2SXS5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4X5Y_1_k12
0
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5288845
Q5R4K9
[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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5LI9_6_k12
0
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444205
P22297
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6WB6_2_k12
0
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s330
Q9UGN5
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4CJL_2_k12
0
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8172
P0AEX9
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8T6F_1_k12
0
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5288834
P13661
[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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1M6K_1_k12
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24139
Q8DIQ1
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5XSW_2_k12
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79025
P0AEE7
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8FXT_1_k12
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8200
A4X3Q0
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
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6OPJ_3_k12
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753
Q96XE0
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OCC(O)CO
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5DG8_1_k12
0
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C0HJX1
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s358
Q8IU60
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3PA9_3_k12
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P09467
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7CVH_1_k12
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444205
P21836
[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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EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQ...
1Q83_1_k12
2
-5
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753
P24863
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5IOB_2_k12
0
-3.4
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174
P00431
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
HdMvAvSpMdKdKdKfGfSaVkVeIfVqGwRfIfNdLpSpGdDpTaAtYaAiQdQgTdRdGdEpEvGrClQvEvTcSrQhTwGlRaDdKpNdQaVdEeGeEaVkQtIwViSaTgAnTpQaTiFaLiAwTgSaIaNpGqVkLtWkTfVfYcHvGgAgGpTqRhTfIhArSaPnKvGtPtVfTgQwMpYfTdNdVnDvKlDrLmVtGiWtQgArPhQpGhSyRdShLaTyPaCdTpCpGpSaSqDfLkYwLwVqTaRnHrArDdVtIfPtVwRgRhRdGdDlSwRkGtSfLtLpSdPkRdPfIcSvYrLrKpGrShSfGnGt...
HMASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVSTRGVAKAVAFIPVESLETTM
6PIV_2_k12
0
-2.1
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753
Q16552
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
IdCcVvNpEpNnGlGlCaEpQdYhCkSdDdHdTdGdTpKdRiSaChRdCdHdEpGqYwSdLdLdApDvGrVhSdCiTdPgTpVdEdYdPdCpGpKdIdPvIvLvEvKvRvNvAd
ICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILEKRNA
5PB5_2_k12
0
-2.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s167
P52700
[C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH2][Ring1][O][CH2][C@@H1][Ring2][Ring1][#Branch1][OH0][H]
NC1=CCN([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)C(=O)N1
RdIaKaKeIeSeIeEdGeNfIaAlAlGaKpSvTpFlVvNvIvLvKcQpLpCdEpDqWeEeVeVqPeEqPcVqAvRcWcCcNaVpQdScNvGhGhNnVlLlQlMvMcYlEvKqPlElRpWsSvFlTvFsQlTvYvArClLvSsRrIlRvArQvLvAvSvLcNpGdKpLsKvDpAdEdKhPhVyLyFyFyEhRdSdVvYqScDsRlYqIqFrAsSvNvLsYvEvSvEvCsMaNdEpTvEsWnTvIvYvQvDvWvHvDvWvMvNcNvQpFsGvQvSpLnEdLhDqGaIyIeYyLaQdAdTqPlEvTlCsLlHvRsIvYvLvRp...
RIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL
2QRN_1_k12
1
-8.8
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92332561
Q58504
[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][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][R...
O=c1ccn([C@@H]2O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
KdEdSdApAvAnKvFcEcRvQpHpMdDdSdGdNdScPcSpSdSpSqNcYpCcNvLvMvMcCvCvRvKvMcTlQpGpKhChKdPfVkNdTkFdVfHdEdSdLqAvDqVqKfAcVqCqSvQaKaKfVdTqCfKpNvGrQhTgNqCkYgQkSrKpSfTwMtRwImTkDmCwRgEfTdGpSpSaKdYpPpNrCtAhYtKgTiTdQiVdEtKfHiIwImVfAgCfGdGdKvPvStVgPgVdHgFtDrAdStVdKdEqSdApAvAnKvFcEcRvQvHpMdDdSpGpNdSdPpSpSpSpSqNcYvClNvLvMvMcCvCvRvKvMcTl...
KESAAAKFERQHMDSGNSPSSSSNYCNLMMCCRKMTQGKCKPVNTFVHESLADVKAVCSQKKVTCKNGQTNCYQSKSTMRITDCRETGSSKYPNCAYKTTQVEKHIIVACGGKPSVPVHFDASVKESAAAKFERQHMDSGNSPSSSSNYCNLMMCCRKMTQGKCKPVNTFVHESLADVKAVCSQKKVTCKNGQTNCYQSKSTMRITDCRETGSSKYPNCAYKTTQVEKHIIVACGGKPSVPVHFDASV
3DJQ_1_k12
1
-7.1
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1JDW_1_k12
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Q9H7B4
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7Q1X_3_k12
0
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64960
P68712
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2YA1_2_k12
2
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8200
P43405
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7MWV_2_k12
0
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657014
A0A0E4AFG7
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CC1(C)[C@@H]2CC[C@@]1(C)C(O)C2
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4L4F_1_k12
2
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s98
P16083
[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][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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6Q1R_2_k12
2
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92249
P46354
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][=CH0][Branch1][=N][CH0][Branch1][C][CH3][=CH1][CH0][=Branch1][C][=OH0][OH0][Ring1][Branch2][CH1][=CH1][Ring1][#C]
Cc1cc(=O)oc2cc(N)ccc12
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LVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVNLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGFNLANTARCWTYLTGVILGKTLSSEIPD...
5DC6_2_k12
2
-7
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s671
Q9X0Z6
[C@@H1][Branch2][Ring1][C][CH2][SH0][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch...
NC1=C2NCN([C@@H]3O[C@@H](CSC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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TGREILEKLERREFTREVLKEALSINDRGFNEALFKLADEIRRKYVGDEVHIRAIIEFSNVCRKNCLYCGLRRDNKNLKRYRMTPEEIVERARLAVQFGAKTIVLQSGEDPYYMPDVISDIVKEIKKMGVAVTLSLGEWPREYYEKWKEAGADRYLLRHETANPVLHRKLRPDTSFENRLNCLLTLKELGYETGAGSMVGLPGQTIDDLVDDLLFLKEHDFDMVGIGPFIPHPDTPLANEKKGDFTLTLKMVALTRILLPDSNIPATTAMGTIVPGGREITLRCGANVIMPNWTPSPYRQLYQLYPGKISVFEKDTASIP...
5FEW_2_k12
1
-8.5
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753
P38894
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2XJT_1_k12
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164769818
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8T5W_1_k12
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s510
Q52424
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6VR2_2_k12
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753
G8GV69
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKK
8A32_2_k12
0
-3.1
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6503
P50097
[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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AKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRYDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLN...
1PVN_1_k12
0
-3.8
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10924466
Q5IS54
[NH0][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][C][H][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH3]
CC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
SdGdIdSdLdDdNpSdYqKdMcDpYfPvEaMqGeLaCaIeIeIeNqNeKfNaFaHdKvSvTvGvMdThSgRdSpGpTsDvVvDvAvAvNvLvRvEvTvFvRvNvLvKrYhEhVyRdNyKdNyDqLaTaRlEvErIlVlEvLvMlRlDvVvSlKpEdDqHcSqKrRhSqSeFeVhCyVeLyLaSaHeGaEeEaGqIwIgFhGhTrNyGgPiVdDgLvKcKsIsTcNvFcFvRpGcDvRnCrRvSsLcTnGsKhPyKyLyFyIhIyQdAyCyRhGhTpEdLdDdCpGdIdEdTdHdKdIdPdVpEpAaDpFdLkYdAwYfSq...
SGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH
2XYP_1_k12
2
-6.4
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P0A988
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4MX7_1_k12
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6H22_1_k12
0
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444205
Q8BHN3
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5H9O_3_k12
0
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Q8IU60
[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
EdLdSdYkRdIdEdQpKdRfNfIdNpGdAdFpPpGdPdKvSlQvAvLvAvEvRvRcSvAvVpVpAdApGpVpAdSdGpVaPsVfYaVfEdDdAwDfGfGqIwIgRaDgVpDvGgNgStFfIgDhLqGqSlGvIpAqVfTqSlVvGiAlScDdPpAqVlVvAvAlVlQvEvAlAvAvHvFdTfHfTdCfFcMlVvTpPnYdEdGlYlVvAvVlTqEvQvLvNqRvLqTaPaGdDpHaAdKkRgTkVfLkFfNfSdGqAlElAlVvEvNvAvVqKvVlAlRcLlAlTlGvRaDdAaVeVeAaFeDpHlAaYqHrGdRqTdNq...
ELSYRIEQKRNINGAFPGPKSQALAERRSAVVAAGVASGVPVYVEDADGGIIRDVDGNSFIDLGSGIAVTSVGASDPAVVAAVQEAAAHFTHTCFMVTPYEGYVAVTEQLNRLTPGDHAKRTVLFNSGAEAVENAVKVARLATGRDAVVAFDHAYHGRTNLTMALTAKAMPYKTNFGPFAPEVYRMPMSYPFREENPEITGAEAAKRAITMIEKQIGGDQVAAIIIEPIQGEGGFIVPAEGFLPALSEWAKEKGIVFIADEVQSGFCRTGEWFAVDHEGVVPDIITMAKGIAGGLPLSAITGRADLLDAVHPGGLGGTYG...
4ATQ_2_k12
1
-7.7
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8117
P06010
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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FMVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVGAYKRDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPSFYGSSREAFTYERRPQSQAYIPKDEGDFYYMGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRN
5C4E_1_k12
0
-3.4
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5287494
P02791
[CH2][Branch1][P][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][S][CH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][CH2][CH3][=N+1][Branch1][C][H][H][H]
CCCNC(=[NH2+])NCCC[C@H](N)C(=O)O
QdYfVdRwIwKaNqWvGvSvGrEdIiLfHtDfTpLvHcHvKqAfTdSdDdFaTqCaKdSpKpSgCdLdGlSvIdMdNaPgKvSrLqTaRdGePfRfDqKfPqTpPdLcEvEpLqLlPvHlAlIlEvFlIlNcQvYlYqGvSpFdKpEdAgKdIvEvEvHsLvAvRvLnEvAvVqTnKvEcIcEvTvTpGvThYdQdLdTdLvDsEsLvIlFvAqTqKlMvAqWlRqNqAePqRlCdIlGqRnIvQcWsSnNfLeQaVeFaDeAqRqNvCdSfTdApQvEsMvFlQvHvIvClRvHvIlLcYvAqTpNvNqGqNaIgRgSw...
QYVRIKNWGSGEILHDTLHHKATSDFTCKSKSCLGSIMNPKSLTRGPRDKPTPLEELLPHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFATKMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATNNGNIRSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAATLEFTQLCIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKYEWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRYNILEEVGRRMGLE...
1QW4_1_k12
2
-5.6
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Q9X6P4
[OH0][=S@@][Branch1][C][CH3][CH3]
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5MJT_3_k12
0
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8178
P15121
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCO
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4UC2_2_k12
0
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8117
Q8DP63
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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2C1G_1_k12
0
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444205
P34752
[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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3K4P_1_k12
0
-4.6
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753
735219
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SDKFSHITKDITTQLAKFRKEMPELMTGFSSLAQAATKDGALDKKTKELIAMALAVAKQCPGCIGFHSQTLVKLQATREELLETLGMAVYMGGGPSLMYAAEALEAFEEFSK
5DIP_1_k12
0
-2.5
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s178
P22303
[C@@H1][Branch2][Ring1][#C][NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][C@@H1][Branch1][C][CH3][NH0][Branch1][=C][CH0][=Branch1][C][=OH0][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][H][H][Branch2][Ring1][C][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=...
C[C@H](CO)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)CN1CCOCC1
TdTkTwLkAkFfKaFaRdHqGaVmIkVtAkAfDfSqRwAdTdAdGdAlYdItApSdQqThVdKdKqVwIdEdIlNdPqYfLkLiGkTgMwAeGwGdApAvDlCrSvFvWlEsRvLvLlAsRvQvCqRvIvYvEcLvRvNpKvEdRgIdSdVlAvAvAsSlKvLvLsAlNvMvVlYqQvYcKaGpMvGdLdSwMtGwTmMwImCwGgWqDdKpRvGgPtGwLiYwYiVhDtSsEnGrNdRiIdStGdArTiFdSmVdGySpGlSsVvYqAlYvGvVlLcDvSvNpYdKdWnDpLdSdVpEvDrAnLqYvLsGsKqRvSsIl...
TTTLAFKFRHGVIVAADSRATAGAYIASQTVKKVIEINPYLLGTMAGGAADCSFWERLLARQCRIYELRNKERISVAAASKLLANMVYQYKGMGLSMGTMICGWDKRGPGLYYVDSEGNRISGATFSVGSGSVYAYGVLDSNYKWDLSVEDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKVKEEEGSFNNVIGQFNPYGDNGGTILGIAGEDFAVLAGDTRNITDYSINSRYEPKVFDCGDNIVMSANGFAADGDALVKRFKNSVKWYHFDHNDKKLSINSAARNIQHLLYSRRFFPYYVYN...
5L62_2_k12
1
-9.2
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s743
P00327
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STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIVGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
5CDU_1_k12
1
-11.5
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439352
P07607
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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4EB4_1_k12
0
-4
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439680
Q3YA36
[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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3WDR_2_k12
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s388
P30376
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2X4T_2_k12
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s202
P76149
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1T2F_2_k12
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79025
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1ZP4_1_k12
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679
P04789
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5S1U_1_k12
0
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753
A5U8S4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2Q7K_1_k12
0
-3.2
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447053
P16442
[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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1R82_3_k12
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s570
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2PD5_2_k12
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753
P03367
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5UOV_3_k12
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6JZY_1_k12
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444205
B1LL57
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2F61_1_k12
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753
O34453
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8ACV_2_k12
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753
P25774
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2IWB_1_k12
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31275
O00370
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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8C8J_4_k12
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444205
P00734
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444959
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3776
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