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
174
P33038
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EMCEIPEMDSHLVEKLGQHLLPWMDRLSLEHLNPSIYVGLRLSSLQAGTKEDLYLHSLKLGYQQCLLGSAFSEDDGDCQGKPSMGQLALYLLALRANCEFVRGHKGDRLVSQLKWFLEDEKRAIGHDHKGHPHTSYYQYGLGILALCLHQKRVHDSVVDKLLYAVEPFHQGHHSVDTAAMAGLAFTCLKRSNFNPGRRQRITMAIRTVREEILKAQTPEGHFGNVYSTPLALQFLMTSPMRGAELGTACLKARVALLASLQDGAFQNALMISQLLPVLNHKTYIDLIFPDCLAPRVMLEPAAETIPQTQEIISVTLQVLS...
7QBF_1_k12
0
-2.6
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679
Q13976
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6C0T_1_k12
0
-2.4
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8117
Q941L3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6KXK_1_k12
0
-2.8
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176
Q53U08
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3JXS_1_k12
0
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s595
O66490
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NC1NC(Nc2ccc(S(N)(=O)=O)cc2)NN1C(=O)c1c(F)cccc1F
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4QMU_2_k12
1
-8.3
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1176
P17707
[CH0][=Branch1][C][=OH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=O
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SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDFPDQTLQILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNKIEGFKRLDCQSAMFNDYNFVFTSFAKKHFFEGTEKLLEVWFSRQGSGDLRTIPRSEWDILLKDVQCSIISVTKTDKQEAYVLSE
3EP5_3_k12
0
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
7GI8_1_k12
0
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3776
Q06187
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
4Z3V_1_k12
0
-1.8
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s235
P51693
[CH2][C@H1][Branch1][N][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][Branch1]
O=C(O)[C@@H]1OC[C@H](OS(O)(O)O)[C@@H](O)[C@@H]1O
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3QMK_2_k12
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8172
A0QW25
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7Q4F_1_k12
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8117
P9WJC7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5D72_1_k12
0
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14389509
P42262
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8172
P11838
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753
O60885
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8IKT_1_k12
0
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s1056
P15555
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1PW8_2_k12
1
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444205
P53686
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7KCZ_3_k12
0
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174
Q76LV2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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LEEAPWPPPEGAFVGFVLSRKEPMWADLLALAAARGGRVHRAPEPYKALRDLKEARGLLAKDLSVLALREGLGLPPGDDPMLLAYLLDPSNTTPEGVARRYGGEWTEEAGERAALSERLFANLWGRLEGEERLLWLYREVERPLSAVLAHMEATGVRLDVAYLRALSLEVAEEIARLEAEVFRLAGHPFNLNSRDQLERVLFDELGLPAIGKTEKTGKRSTSAAVLEALREAHPIVEKILQYRELTKLKSTYIDPLPDLIHPRTGRLHTRFNQTATATGRLSSSDPNLQNIPVRTPLGQRIRRAFIAEEGWLLVALDYSQ...
6FBH_1_k12
0
-2.6
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444205
P05979
[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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1PGF_1_k12
0
-4.8
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280
Q8FVS7
[CH0][=Branch1][C][=OH0][=OH0]
O=C=O
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7C6L_4_k12
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s1
P9WP55
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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3ZEI_1_k12
2
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6228
Q5R5A0
[NH0][Branch1][C][CH3][Branch1][C][CH3][CH1][=OH0]
CN(C)C=O
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3RS5_1_k12
0
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9838047
P40871
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1MOQ_1_k12
1
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753
P11461
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4LKB_1_k12
0
-2.9
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679
P54689
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHPLK...
7BLI_2_k12
0
-2.4
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447315
Q838S2
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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5M9G_1_k12
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92209654
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6QXS_1_k12
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Q3Z8H5
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3JTX_1_k12
0
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174
P05543
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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2XN5_1_k12
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753
Q00022
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5UMK_2_k12
0
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41097863
Q8N4Q0
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C[C@@H](C(=O)O)c1cccc(Oc2ccccc2)c1
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2X7H_3_k12
1
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753
P00431
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5MH1_1_k12
0
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s1066
Q58752
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CC1=CC(CCC2=CC(CCN(C)C)=CNC2)NC(N)=C1
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4UGK_1_k12
1
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s817
Q96PH1
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8CB0_3_k12
1
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35411
P0A433
[CH3][C@][Branch1][Ring1][CH2][CH3][CH2][CH2][CH2][CH2][CH2][Ring1][Branch2]
CCC1(C)CCCCC1
DdRwIfNfTfVlRvGgPtIdTdIlSvEqAqGaFqTeLaTeHeEaHaIqCaGqSaSaAaGcFcLcRvAvWcPqEcFlFlGpShRlAvAnLsVlEvKlAlVlRvGlLlRlRlAlRvAvAlGpVhRaTeIyVeDhVaSdTeFnDgIsGrRdDdVsSvLsLvAvEsVsScRvAsAnDnVhHtIyVaAyAeTyGfLdWeEdDdPdPdLpSvMlRqLpRdSaVlEvEvLlTlQvFvFrLlRcEqIaQpYqGhIdEdDpTsGrIgRhAhGlIeIyKeVaAeTdNeGaKdArTdPpFsQsElLsVrLlRlAsArAlRvAnSlLqAvTw...
DRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRAALVEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWEDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATNGKATPFQELVLRAAARASLATGVPVTTHTLASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDGIPHSAIGLEDNASASALLGNRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDSVNPDGMAFIPLRVIPFLREKGVSNETLAGITVTNP...
8P7V_3_k12
0
-3.2
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64689
P0AEE7
[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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8FXT_2_k12
2
-6.8
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8117
Q9NXA8
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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PSSSMADFRKFFAKAKHIVIISGAGVSAESGVPTFRGAGGYWRKWQAQDLATPLAFAHNPSRVWEFYHYRREVMGSKEPNAGHRAIAECETRLGKQGRRVVVITQNIDELHRKAGTKNLLEIHGSLFKTRCTSCGVVAENYKSPICPALSGKGAPEPGTQDASIPVEKLPRCEEAGCGGLLRPHVVWFGENLDPAILEEVDRELAHCDLCLVVGTSSVVYPAAMFAPQVAARGVPVAEFNTETTPATNRFRFHFQGPCGTTLPEALA
7X3P_1_k12
0
-3.8
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s742
P00491
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Clc1ccc(C2=CSC3NCCN23)cc1
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VVANYENASMAADYIKRVSNVLPDIGIICGSGLGKLIEEIEERKVIPYINIPNFPKTTVAGHVGNLVLGSVGGRKIVAMQGRLHMYEGYSNQEIALPIRVMKLLGVRVLLITNLAGGINRKLKSGDFVLIKGHINFPGLGLNNVLVGPNQDEFGPRFPDLSNAYDRLLQQLALKIAQENDFQDLVHEGVYAFNGGPTYESPDESNMLLKLGCDVVGMSTVPEVIIACHCGIKVLAVSLIANNSILDAENDVSINHEKVLAVAEKRADLLQMWFKEIITRLP
6B71_2_k12
0
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8117
Q9KQH7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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2YD4_2_k12
0
-2.7
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174
P9WIZ9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2VAD_1_k12
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O[C@H]1[C@H](O)COC[C@@H]1O
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ENNQTYANYSAQGQPDLYPETLATLTLSFPDCEHGPLKNNLVCDSSAGYVERAQALISLFTLEELILNTQNSGPGVPRLGLPNYQVWNEALHGLDRANFATKGGQFEWATSFPMPILTTAALNRTLIHQIADIISTQARAFSNSGRYGLDVYAPNVNGFRSPLWGRGQETPGEDAFFLSSAYTYEYITGIQGGVDPEHLKVAATVKHFAGYDLENWNNQSRLGFDAIITQQDLSEYYTPQFLAAARYAKSRSLMCAYNSVNGVPSCANSFFLQTLLRESWGFPEWGYVSSDCDAVYNVFNPHDYASNQSSAAASSLRAGT...
5AE6_5_k12
2
-5.7
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5232593
P11309
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS
1YXV_1_k12
0
-2.9
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447053
P11309
[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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EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVL...
6WVP_3_k12
0
-4.1
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174
P20586
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6YYA_1_k12
0
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s748
P18031
[NH0][Branch1][C][H][CH2][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][#Branch1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][#C][NH0][Branch1][O][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H][H][SH0][Ring2][Ring1][Ring1]
O=C(O)C(=O)Nc1sc2c(c1C(=O)O)C=CNC2
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7MNB_2_k12
1
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311
P02945
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
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6XDH_4_k12
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753
Q5UNS9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPKGDPGPKGDPGPPGPPGARGQAGVLGFPGPPGPKGDKGDPGPPGGYGPKGDPGPKGDPGPPGPPGARGQAGVLGFPGPPGPKGDKGDPGPPGGY
6Q41_3_k12
0
-2.4
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8172
Q83A83
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3PXW_2_k12
0
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174
Q8GQN9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4EAT_3_k12
0
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447053
O31680
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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8GV7_3_k12
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174
Q9BYP7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5O23_1_k12
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Q55088
[CH1][=Branch1][C][=OH0][OH0][H]
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767
P22985
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8200
P20050
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7UBA_3_k12
0
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8200
P00157
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6ZFT_2_k12
0
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s616
P01857
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Cc1cc2c(cc1C1(C3C=CC(C(=O)O)=CN3)CC1)C(C)(C)CCC2(C)C
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7AOS_2_k12
1
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17208
Q16875
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8SU4_2_k12
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P12497
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679
P0DTE8
[OH0][=S@@][Branch1][C][CH3][CH3]
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F4KCL7
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OCC(O)CO
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GNMEASEVMKEKGNAAYKGKQWNKAVNFYTEAIKLNGANATYYCNRAAAFLELCCFQQAEQDCTKAMLIDKKNVKAYLRRGTAREELVRYKEAAADFRHALVLEPQNKTAKVAEKRLRKHIGNMEASEVMKEKGNAAYKGKQWNKAVNFYTEAIKLNGANATYYCNRAAAFLELCCFQQAEQDCTKAMLIDKKNVKAYLRRGTAREELVRYKEAAADFRHALVLEPQNKTAKVAEKRLRKHIGSKMEEVD
6Q3Q_1_k12
0
-3.7
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s631
P49137
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NC1NN(c2cccc(-c3ccc4cc[nH]c4c3)c2)C=C1c1ccc2c(c1)CCNC2=O
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HVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTGEKYDKSCDMWSLGVIMYILLCGYPPFYSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKERWEDVKEEMTSALATMR
3KGA_1_k12
1
-11.2
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s708
Q09734
[NH0][Branch2][Ring1][=Branch1][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][Branch2][C@H1][CH2][CH2][CH2][C@@H1][Ring1][P][C@@H1][Branch1][Ring2][CH2][OH0][H][CH2][NH0][Branch1][S][C@@H1][Branch1][C][CH3][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1]...
C[C@@H](C1C=CC=CN1)N1C[C@H](CO)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
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DAASHEERMNNYRKRVGRLFMEQKAAQPDAVKLPSGLVFQRIARGSGKRAPAIDDKCEVHYTGRLRDGTVFDSSRERGKPTTFRPNEVIKGWTEALQLMREGDRWRLFIPYDLAYGVTGGGGMIPPYSPLEFDVELISIKDGGKGRTAEEVDEILRKAEEDRE
8BK4_2_k12
1
-9.2
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568841
Q9FSG7
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4B4B_2_k12
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311
P15121
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3U2C_3_k12
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67412175
P21954
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CCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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5TJL_3_k12
2
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174
P58154
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5SBW_1_k12
0
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5324484
B7GLK2
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C[C@@H]1C[C@H](O)[C@@H](O)CO1
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1UKS_4_k12
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174
P31808
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5X1J_2_k12
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444205
Q93YN9
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447315
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445395
O52792
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6A0B_1_k12
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753
O53871
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SSHHHHHHSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAIN...
7O4T_1_k12
0
-3
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5288845
A4IYB6
[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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LVPTVIEKRAFDIYSRLLKERIVFLNGEVNDHSANLVIAQLLFLESEDPDKDIYFYINSPGGMVTAGMGVYDTMQFIKPDVSTICIGLAASMGSLLLAGGAKGKRYSLPSSQIMIHQPLGGFRGQASDIEIHAKNILRIKDRLNKVLAHHTGQDLETIVKDTDRDNFMMADEAKAYGLIDHVIESREALVPTVIEKTAGGERAFDIYSRLLKERIVFLNGEVNDHSANLVIAQLLFLESEDPDKDIYFYINSPGGMVTAGMGVYDTMQFIKPDVSTICIGLAASMGSLLLAGGAKGKRYSLPSSQIMIHQPLGGFRGQAS...
5G1S_3_k12
0
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s17
P48491
[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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TKPLDGINVLDFTHVAAGPACTQMMGFLGANVIKIERRGSGDMTRGWLQDKPNVDSLYFTMFNCNKRSIELDMKTPEGKELLEQMIKKADVMVENFGPGALDRMGFTWEYIQELNPRVILASVKGYAEGHANEHLKVYENVAQCSGGAAATTGFWDGPPTVSGAALGDSNSGMHLMIGILAALEIRHKTGRGQKVAVAMQDAVLNLVRIKLRDQQRLERTGILAEYPQAQPNFAFDRDGNPLSFDNITSVPRGGNAGGGGQPGWMLKCKGWETDADSYVYFTIAANMWPQICDMIDKPEWKDDPAYNTFEGRVDKLMDIF...
2VJO_2_k12
2
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13074411
O54874
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Cc1c2cc[nH]c(=O)c2c(C)c2c1[nH]c1ccc(OC(=O)c3ccccc3)cc12
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4AW2_1_k12
1
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s668
Q8Y8D7
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O)CN2
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ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITQTGASGNNFVECT
5BIR_1_k12
1
-7.8
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s505
P96060
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@H1][OH0][C@@H1][Branch2][Ring2][C][NH0][CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][=N][NH0][Branch1][C][H][CH2][Ring1][P][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ri...
NC1NC(O)=C2NCN([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]5[C@@H](O)[C@H](N6CNC7=C(O)NC(N)NC76)O[C@@H]5CO[P@](=O)(O)O[C@H]4[C@H]3O)C2N1
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ANFNVAHGLAWSYYIGYLRLILPGLRARIQAYNQRHKNVLGGIGNHRLHILFPLDCGVPDDLSVADPNIRFLHELPQQSADRAGIKGRVYTNSIYELLENGQPAGVCVLEYATPLQTLFAMSQDGRAGFSREDRLEQAKLFCRTLEDILADAPEAQNNCRLIVYQEPTEGGSFSLSQEILRHLRQEEANFNVAHGLAWSYYIGYLRLILPGLRARIQAYNQRHKNVLGGIGNHRLHILFPLDCGVPDDLSVADPNIRFLHELPQQGRVYTNSIYELLENGQPAGVCVLEYATPLQTLFAMSQDGRAGFSREDRLEQAKLF...
6A04_1_k12
1
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174
P15090
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
5CUD_1_k12
0
-2.2
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444205
P25440
[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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AIIRKNVNSLTPSDIKELRDAMAKVQADTSDNGYQKIASYHGIPLSCHYENGTAYACCQHGMVTFPNWHRLLTKQMEDALVAKGSHVGIPYWDWTTTFANLPVLVTEEKDNSFHHAHIDVANTDTTRSPRAQLFSFFYRQIALALEQTDFCDFEIQFEIGHNAIHSWVGGSSPYGMSTLHYTSYDPLFYLHHSNTDRIWSVWQALQKYRGLPYNTANCEINKLVKPLKPFNLDTNPNAVTKAHSTGATSFDYHKLGYDYDNLNFHGMTIPELEEHLKEIQHEDRVFAGFLLRTIGQSADVNFDVCTKDGECTFGGTFCIL...
1JS8_2_k12
0
-4.4
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y3A_2_k12
0
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s28
Q54S83
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4ZJU_1_k12
1
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447053
P11086
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1XLV_2_k12
0
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867
P11309
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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7U5A_1_k12
0
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445184
P06276
[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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8AEZ_2_k12
0
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11006
P96787
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC
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EAGYDLLGDGRPETLWLGIGTLLMLIGTFYFLVRGWGVTDKDAREYYAVTILVPGIASAAYLSMFFGIGLTEVTVGGEMLDIYYARYADWLFTTPLLLLDLALLAKVDRVTIGTLVGVDALMIVTGLIGALSHTAIARYSWWLFSTICMIVVLYFLATSLRSAAKERGPEVASTFNTLTALVLVLWTAYPILWIIGTEGAGVVGLGIETLLFMVLDVTAKVGFGFILLRSRAILGDTEAP
6GUZ_3_k12
0
-3.6
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9882979
P06276
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CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
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4MMB_1_k12
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447315
O60885
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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2R2K_1_k12
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s17
Q338B9
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OCCN1CCN(CCS(O)(O)O)CC1
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1QST_1_k12
2
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