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
s52
P68136
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
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GHMSLAELTLEPVHRRPELLDACADLINDQWPRSRTSRLHSLGQSSDAFPLCLMLLSPHAAPVVVGHARLSRVLNQPQSLLVETVVVARALRGRGFGRRLMEGLEVFARARGFRKLHLTTHDQVHFYTHLGYQLGEPVQGLVFTSRRLPATLLPPPPPLPEETQYQNVRGRPIFWMEKDI
6NAS_2_k12
0
-3.5
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447315
P48058
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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6OVK_1_k12
0
-4.5
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5288834
Q9WYN2
[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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7R66_1_k12
0
-3.6
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9818005
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5KC4_2_k12
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444205
Q8JUX6
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6TVR_2_k12
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753
Q4WAW9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7WSB_3_k12
0
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6503
P49759
[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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MASVTDGISFNENWRFFKGEIKGAEAISFDDDSWRKLNLPHDWAIEGGLPFHGTGWYRKTFIGDAQWKDKIVRIGFDGAMSEAKVWINGVKVGEHPYGYTGFEIDITKYLKIGEENVLAVQLTPRDLSSRWYPGAGIYRNVWLRVDNKVYIPEHGVYVTTPTVTKSKAVVQIETTVKNATFGNGKFNIRHSIINAQGETVAILNDNVEVAAGEQGKTLAYINMLNPNIWGQKNPYMYKLKTEIYDGKDLTDTYFTDFGIRKICFTKDGFFLNGEKIRFNGVCLHHDNGPMGAAVNVRADERKLQIMKEMGVNAIRTSHNP...
5T98_2_k12
0
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753
P48842
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKVNPNNIELIISAVKEEQYPETELSEVALSGRSNVGKSTFINSMIGRKNMARTQTLNFYNIDEQLIFVDVPGYGYAKVSKTQREKFGKMIEEYITKRENLQLVIQLVDLRHDPTQDDILMYNYLKHFDIPTLVICTKEDKVQKHIKNIKTQLDMDPDDTIVSYSSNNKQQQIWNLIEPYIS
8QUA_2_k12
0
-3.7
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174
O74036
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdAdPaRdEeLdTeWlSvQlLfIaPdApGpAwPdPdAkPdAdPpLaPdIdHpDvLvAqNvAvLqSvEvAdGdPlAqAsSlQaQvSaPqNpAtPdVgVdKqAvLlDaGfIgEwAhKkLyPkGaYaIwVdPaLdEdIaSdEpAvGrLfVgTfEwFtLkLgVaPhYdYpGqAaClIhHnVhPgPhPiPhSqNsQrIiVeYtVeKgTeApKpGgVhQhMpDvEpLrYvQfPmFwWiVfEtGfTtFkKhVqEpNwAdSdSdEsLsAgAiAhGrYiRyMgQhAtSpKdViTgPtYdEdYdEdGd
GAPRELTWSQLIPAGAPPAPAPLPIHDLANALSEAGPAASQQSPNAPVVKALDGIEAKLPGYIVPLEISEAGLVTEFLLVPYYGACIHVPPPPSNQIVYVKTAKGVQMDELYQPFWVEGTFKVENASSELAAAGYRMQASKVTPYEYEG
4HSP_1_k12
0
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174
O95180
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7B8C_1_k12
0
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s127
O34340
[OH0][=CH0][Branch1][S][C@@H1][Branch1][O][CH2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][OH0][H][CH2][CH2][CH1][=CH1][CH2][CH1][=CH1][CH3]
CC=CCC=CCCC(=O)[C@H](O)CC(N)=O
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4LS8_2_k12
2
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753
P29274
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FTR_2_k12
0
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8172
Q07449
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5IN2_2_k12
0
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439285
P17900
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][CH3]
C[N+](C)(C)CCO[P@](=O)(O)OC[C@H](O)CO
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2AG2_2_k12
0
-3
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Q8BHN3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
TdPdQdTdDdIdRdWdMdSaEdSdGdIdIdDdVdFdLdMqLpGdPvSaVlFlDsVvFlRqQvYlAcSvLvTqGnTfQfAaLqPdPqLlFqSqLqGaYaHeQeSaReWvNaYqRfDaElAvDsVvLvEvVlDlQvGvFcDvDvHlNvMfPaChDaVeIyWeLhDeIqEnHqAaDcGlKnRaYpFlThWgDpPcTpRrFyPvQqPlLlNvMsLqEvHvLcAvSvKvRnRhKfLyVeAyIeVdDePqHwIhKdVpDdSvGvYrRvVvHnEvEvLcRqNvHvGvLqYfVfKaTaRpDvGgShDfYdEwGfWqCdWrPsGgSiAt...
TPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEADVLEVDQGFDDHNMPCDVIWLDIEHADGKRYFTWDPTRFPQPLNMLEHLASKRRKLVAIVDPHIKVDSGYRVHEELRNHGLYVKTRDGSDYEGWCWPGSASYPDFTNPRMRAWWSNMFSFDNYEGSAPNLYVWNDMNEPSVFNGPEVTMLKDAVHYGGWEHRDIHNIYGLYVHMATADGLIQRSGGIERPFVLSRAFFSGSQRFGAVWTGDNTAEWDHLKISIPMCLSLALVGLSFCGADVGGFFKNPEPELLVRWYQMG...
7KBR_1_k12
0
-2.9
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174
O66790
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8Q7K_1_k12
0
-2.9
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679
B1L9N6
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
TdLqSkYdTfLlGqQvLlAcAvHqVqGvAwEdVkRpGpDdArDrLqPmIaQqGeLaAdTdLqQaEvAaGaPlAnQyLeSyFeLdAqNdPpQvYcRlKvYsLnPqEvSgRnAhGvAeVyLeLyTdApAvDsAcDpGpFhApGhTiAyLtVhVdApNgPrYvLvAsYvAvSrLsSnHvLsFnDdRpKdPdKdApAfAfGdIeHdPpTqAeIaVaAdApDqAaEdVaDaPrSrAeSyVaGeAhYnAeVyIyEdShGlAhReIhGaAhGvVaSyIhGeAhHcCeVyIeGaAhRnSeVyIeGhEeGlGhWyLdAyPyRqVeTyLe...
TLSYTLGQLAAHVGAEVRGDADLPIQGLATLQEAGPAQLSFLANPQYRKYLPESRAGAVLLTAADADGFAGTALVVANPYLAYASLSHLFDRKPKAAAGIHPTAIVAADAEVDPSASVGAYAVIESGARIGAGVSIGAHCVIGARSVIGEGGWLAPRVTLYHDVTIGARVSIQSGAVIGGEGFGFANEKGVWQKIAQIGGVTIGDDVEIGANTTIDRGALSDTLIGNGVKLDNQIMIAHNVQIGDHTAMAACVGISGSAKIGRHCMLAGGVGLVGHIEICDNVFVTGMTMVTRSITEPGSYSSGTAMQPAAEWKKSAARI...
6UEC_2_k12
0
-1.6
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679
Q01454
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRALPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA
6OUY_1_k12
0
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s28
P09211
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C1NC(O)NC(O)=C1N2
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PVLSKDVADIESILALNPRTQSHAALHSTLAKKLDKKHWKRNPDKNCFHCEKLENNFDDIKHTTLGERGALREAMRCLKCADAPCQKSCPTHLDIKSFITSISNKNYYGAAKMIFSDNPLGLTCGMVCPTSDLCVGGCNLYATEEGSINIGGLQQFASEVFKAMNIPQIRNPCLPSQEKMPEAYSAKIALLGAGPASISCASFLARLGYSDITIFEKQEYVGGLSTSEIPQFRLPYDVVNFEIELMKDLGVKIICGKSLSENEITLNTLKEEGYKAAFIGIGLPEPKTDDIFQGLTQDQGFYTSKDFLPLVAKSSKAGMC...
7M32_3_k12
1
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70789770
P0DTC1
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CCCCCCC(=O)OC[C@@H](O)CO
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4IKV_3_k12
0
-3.4
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3777159
P37551
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[NH3+]C(CO)(CO)CO
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8146
Q28943
[CH2][Branch1][Branch1][CH2][OH0][CH2][CH3][OH0][CH2][CH2][OH0][H]
CCOCCOCCO
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4D3L_7_k12
0
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s1
P0AEY5
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5GTH_5_k12
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679
P28161
[OH0][=S@@][Branch1][C][CH3][CH3]
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4PG4_4_k12
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s668
P08144
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OS(O)(O)CCCN1CCOCC1
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2EVE_3_k12
2
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753
Q9GV45
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5YNA_2_k12
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679
P00918
[OH0][=S@][Branch1][C][CH3][CH3]
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6OUI_2_k12
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s318
P09889
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7RBQ_1_k12
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439352
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3KJN_1_k12
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s487
P20178
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2YK7_3_k12
1
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753
P06820
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2JHJ_1_k12
0
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8117
Q739M9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6Z49_2_k12
0
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P50032
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439352
P22262
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2BGC_1_k12
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1184
P51763
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7C52_8_k12
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176
P00157
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6GCQ_4_k12
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s585
P24941
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1DXR_2_k12
1
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s394
P29736
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CN1CNC2=C(N)NCNC21
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3KO5_1_k12
2
-5.1
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s911
P87174
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COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCC1NC=CN1Cc1ccccc1
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6CEO_2_k12
1
-7.7
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s520
P27302
[NH0][Branch1][C][H][CH1][Branch2][Ring1][=N][NH0][Branch1][C][H][C@@H1][CH2][CH2][NH0][Branch1][#C][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][CH2][CH2][Ring1][S][NH0][Branch1][=N][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH0][=CH0][Ring2][Ring1]...
COc1ccc(CCN2CCC(NC3Nc4ccccc4N3Cc3ccc(F)cc3)CC2)cc1
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7KXT_1_k12
1
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82313
Q8N6T7
[C@@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
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QGANISDQWTGSELPLAFASDSNPSDPVSNVNDKLISYNNQPANRWTNWNRSNPEASVGVLFGDSGILSKRSVDNLSVGFHEDHGVGAPKSYVIEYYVGKTVPTAPKNPSFVGNEDHVFNDSANWKPVTNLKAPAQLKAGEMNHFSFDKVETYAIRIRMVKADNKRGTSITEVQIFAKQ
4CUB_2_k12
0
-4.8
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s585
P03372
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Cc1cc2c([nH]c1=O)C(N[C@@H]1C[C@H]3CC[C@@H](C1)N3C)NC=C2
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6HDN_2_k12
1
-7.8
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753
P95867
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3H7O_1_k12
0
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243
P15090
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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2O02_1_k12
0
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s82
Q9P975
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5S3A_1_k12
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s150
698751
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CN(C)C1NCNC2=C1NCN2
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753
Q9FEB5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4PYH_2_k12
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8172
P08120
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8TXN_2_k12
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447053
P0DOX5
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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8FBW_3_k12
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92974145
P03369
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2IXI_2_k12
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s768
968874
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OC[C@H](O)COOC[C@@H](O)CO
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1OF4_2_k12
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168355731
O60885
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Cn1cc(-c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)c2cc[nH]c2c1=O
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8P9K_2_k12
1
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s614
Q4R6D9
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][Branch1][O][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCC(=O)O[C@@H](COC(=O)CCCC)COP(=O)(O)O
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1Y5I_1_k12
1
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679
Q7Z8P9
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5ONP_1_k12
0
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753
P05889
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TTNTDSFTFSKFKPNQPNLKKQGDATVTSSGTLQLTKVDKNGVPDPKSLGRALYASPINIWDSKTGVVASFATSFRFTIYAPNIATIADGLAFFLAPVSSPPKAGAGFLGLFDSAVFNSSYQTVAVEFDTYENTVFLDPPDTHIGIDVNSIKSIKTVKWDLANGEAAKVLITYDSSAKLLVAALVYPSSKTSFILSDVVDLKSVLPEWVSIGFSAATGASSGYIETHDVFSWSFASKLSFLDLASFLVANTTNTDSFTFSKFKPNQPNLKKQGDATVTSSGTLQLTKVDKNGVPDPKSLGRALYASPINIWDSKTGVVAS...
3USU_4_k12
0
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s99
P15121
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MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHE
6F8O_2_k12
1
-9.9
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444205
P37702
[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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7Z1I_1_k12
0
-4.1
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s573
O60885
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Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2cc(C3=CN(CCF)NN3)ccc2c1=O
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8DYR_2_k12
1
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3776
C7C422
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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6V3U_2_k12
0
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6503
Q9BW91
[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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ENSHNKARTSPYPGSKVERSQVPNEKVGWLVEWQDYKPVEYTAVSVLAGPRWADPQISESNFSPKFNEKDGHVERKSKNGLYEIENGRPRNPAGRTGLVGRGLLGRWGPNHAADPIITRWKRDSSGNKIMHPVSGKHILQFVAIKRKDCGEWAIPGGMVDPGEKISATLKREFGEEALNSLQKTSAEKREIEEKLHKLFSQDHLVIYKGYVDDPRNTDNAWMETEAVNYHDETGEIMDNLMLEAGDDAGKVKWVDINDKLKLYASHSQFIKLVAEKRDAHWSEDSEADCHAL
1QVJ_1_k12
0
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Q6NS38
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6GBL_1_k12
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10870
P43490
[CH0][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
CC(C)Cc1ccccc1
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184L_1_k12
2
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447053
P18031
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6RPJ_2_k12
0
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8200
Q5R5H1
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6FBO_2_k12
0
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s150
O81395
[NH0][Branch2][Ring1][Ring1][C@@H1][OH0][C@H1][Branch1][Ring2][CH1][=CH1][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring2][Ring1][O][Ring1][O]
CC=C[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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7OS4_1_k12
2
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20386
D2Z0P5
[CH1][=Branch2][Ring1][O][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Ring1][N][=OH0]
COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O
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ANLYKIWLILDPRRVLVSIVAFQIVLGLLIHMIVLSTDLNWLDDNIPVSYQALGTMNANLYKIWLILDPRRVLVSIVAFQIVLGLLIHMIVLSTDLNWLDDNIPVSYQALGTMNANLYKIWLILDPRRVLVSIVAFQIVLGLLIHMIVLSTDLNWLDDNIPVSYQALGAMLSFEKKYRVRGGTLIGGDLFDFWVGPFYVGFFGVVGFCFTLLGVLLIVWGATIGPTGPTSDLQTYNLWRISIAPPDLSYGLRMAPLTEGGLWQIITICAAGAFISWALREVEICRKLGIGFHVPFAFSFAIGAYLVLVFVRPLLMGAWGH...
7C52_5_k12
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COc1cc(CC2=C(N)NC(N)NC2)cc(OC)c1OC
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MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS
1DG5_2_k12
1
-7.7
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s502
P22534
[C@@H1][Branch2][Ring2][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][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][CH2][OH0][Ring1][=Branch2][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0]...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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SMQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLR
6K2U_1_k12
0
-4.6
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[0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0]
s735
Q6P988
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][=CH1][CH0][=CH1][OH0][CH0][=CH1][CH1][=CH1][CH2][CH0][Ring1][=Branch1][=CH0][Ring1][#Branch2][SH0][Ring1][P]
COC(=O)c1cc2c(s1)=C1CC=CC=C1OC=2
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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHP...
7BO5_4_k12
1
-9.7
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5288834
Q08881
[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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EQYLGNCTAYSVKGNKVVFSCANNSKIMLQLCSGEVVKIWASADGNFVRNNESFAVIEEDLGWKGNVTVKEEPSTYEIFTEQLRIRVNKAPFQLQIFDKYQKLLFSDYAEKGFVNDNGKIRTNKVLRNDEQFFGLGEKSGNLNRRGSAYKMWNSDQPCYGVNEDPLYKSIPFFMSSYRYGIFFDNTYKTEFKFGSESNDYYSFEAPAGQMVYYFMFGNDYKEIIQNYIALTGKPIMPPKWALGFSQCRGDYTREDQAREIAAEFRKRKIPCDIIYQDIGWTEGLQDFDWRKNNYNNPKGMVKDLSDMGFKMIVSQDPVIS...
6JR6_1_k12
0
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174
P09467
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2PEB_1_k12
0
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174
O75936
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3MS5_1_k12
0
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s974
I3V6A7
[C@H1][Branch1][C][CH3][CH2][CH2][C@@H1][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][C@@H1][Ring1][#Branch1][C@][Ring1][N][CH0][=Branch1][C][=OH0][C@@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][NH0][Branch1][C][H][CH0][Ring1][=C][=OH0]
C[C@@H]1CCC[C@H]2CC[C@H](C)[C@]3(C(=O)NC[C@H](c4ccccc4)C3=O)[C@H]21
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6J24_1_k12
1
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P9WGR1
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5O9K_1_k12
0
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445184
Q8BHN3
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5HJO_6_k12
0
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753
P9WIL5
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OCC(O)CO
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3IOD_1_k12
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174
P54132
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7AUC_1_k12
0
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460
Q06187
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][#Branch2]
COc1ccccc1O
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6HQL_1_k12
2
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s638
Q13526
[CH1][Branch1][N][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH0][Branch2][Ring1][C][CH0][Branch1][=C][NH0][Branch1][C][CH3][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Ring2][Ring1][N][H]
CN(Cc1ccccc1)C(=O)C1=C(C(=O)O)NC(c2cccc(Cl)c2)N1
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LPPGWEKAMSRSSGRVYYFNHITNASQWERPSGEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
2XPB_1_k12
1
-7.7
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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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MEEKEILWNEAKAFIAACYQELGKAAEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQAEEAG...
4D3I_3_k12
0
-2.4
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s599
O60885
[CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][=CH1][CH0][Branch2][Ring1][O][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][Branch1][=C][CH0][Branch1][#Branch2][NH0][Branch1][C][H][C@@H1][CH2][CH2][Ring1][Ring1][=OH0][=CH1][Ring1][=C][=CH0][NH0][Branch1][C][H][CH2][CH1][=CH1][NH0][Ring2][Ring1][O][Ring1][#Branch1]
CC(=O)c1cc(-c2cc(C(=O)NC3CC3)ccc2C)c2n1C=CCN2
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6V1U_2_k12
1
-9
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753
Q45070
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4KUW_2_k12
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225936
A8E1G1
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8BTJ_1_k12
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s746
A0A805Z5R7
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6TD8_3_k12
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40677
B2VH50
[CH3][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
CS(O)(O)O
MdPdAqYfAlClQqRaPfTqPfLpTdHaHaNaTvGvLlSlEvAlLlEcIlLvAlElAvAcGvFlEvGvSnEnGvRsLnLlTlFsCnRsAvAsSrVlLrKsArLdPhShPyVdTqTdLlSvQvLcQpGpLpPhHsFdGdEdHvSsSsRlVqVvQvEcLcLnEvHpGvVhCgEvEvVsEvRvVlRvRpSdEqRsYnQvTqMlKvLvFqTcQlIfFfGqVgGhVsKvTnAsDvRvWcYvRvEvGpLdRrTdLlDvDvLcRvEvQpPvQvKpLdTdQpQrQrKvAlGsLsQvHqHvQvDlLlSvTdPkVaLfRpSvDqVqDvAv...
MPAYACQRPTPLTHHNTGLSEALEILAEAAGFEGSEGRLLTFCRAASVLKALPSPVTTLSQLQGLPHFGEHSSRVVQELLEHGVCEEVERVRRSERYQTMKLFTQIFGVGVKTADRWYREGLRTLDDLREQPQKLTQQQKAGLQHHQDLSTPVLRSDVDALQQVVEEAVGQALPGATVTLTGGFRRGKLQGHDVDFLITHPKEGQEAGLLPRVMCRLQDQGLILYHQFERSFCIFRLPQPGSWKAVRVDLVVAPVSQFPFALLGWTGSKLFQRELRRFSRKEKGLWLNSHGLFDPEQKTFFQAASEEDIFRHLGLEYLPP...
4M0A_2_k12
0
-3
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174
O75874
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AASGSALIFDEEMSRYKLLWTDPECEIEVPERLTVSYEALRTHGLAQRCKAVPVRQATEQEILLAHSEEYLEAVKQTPGMNVEELMAFSKKYNAVYFHQNIYHCAKLAAGATLQLVDSVMKREVRNGMALVRPPGHHSQRSAANGFCVFNNVAFAALYAKKNYNLNRILIVDWDVHHGQGIQYCFEEDPSVLYFSWHRYEHQSFWPNLPESDYSSVGKGKGSGFNINLPWNKVGMTNSDYLAAFFHVLLPVAYEFDPELVIVSAGFDSAIGDPEGEMCALPEIFAHLTHLLMPLAAGKMCVVLEGGYNLTSLGQSVCQTV...
7KUV_1_k12
0
-2.9
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679
P29473
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQqAaGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYpDtCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RHA_1_k12
0
-1.8
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957
Q7BSW5
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][OH0][H]
CCCCCCCCO
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HHHANKEATRNAAALFSVDYKAFLNEVANLNKRMGDLRDINGEAGAWARIMSGTGSASGGFSDNYTHVQVGVDKKHELDGLDLFTGFTVTHTDSSASADVFSGKTKSVGAGLYASAMFDSGAYIDLIGKYVHHDNEYTATFAGLGTRDYSTHSWYAGAEAGYRYHVTEDAWIEPQAELVYGSVSGKQFAWKDQGMHLSMKDKDYNPLIGRTGVDVGKSFSGKDWKVTARAGLGYQFDLLANGETVLRDASGEKRIKGEKDSRMLMSVGLNAEIRDNVRFGLEFEKSAFGKYNVDNAVNANFRYSF
3SLJ_1_k12
0
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s712
P00396
[CH0][=Branch1][C][=OH0][Branch2][Ring1][#C][NH0][CH2][CH2][CH1][CH0][=Branch2][Ring1][Ring2][=CH1][NH0][Branch1][C][H][NH0][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][FH0][=CH1][Ring1][#Branch1][CH2][Ring1][P][CH2][CH3]
CCC(=O)N1CCC2C(=CNN2c2cccc(F)c2)C1
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6ZTC_2_k12
1
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447053
P01857
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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Q9I0A3
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