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
s45
Q31QJ2
[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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FKTIKSDEIFAAAQKLMPGGVSSPVRAFKSVGGQPIVFDRVKDAYAWDVDGNRYIDYVGTWGPAICGHAHPEVIEALKVAMEKGTSFGAPCALENVLAEMVNDAVPSIEMVRFVNSGTEACMAVLRIMRAYTGRDKIIKFEGCYHGHADMFLVKAGSGVATLGLPSSPGVPKKTTANTLTTPYNDLEAVKALFAENPGEIAGVILEPIVGNSGFIVPDAGFLEGLREITLEHDALLVFDEVMTGFRIAYGGVQEKFGVTPDLTTLGKIIGGGLPVGAYGGKREIMQLVAPAGPMYQAGTLSGNPLAMTAGIKTLELLRQP...
3USF_1_k12
1
-7.7
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s934
Q9H999
[CH2][CH2][NH0][Branch1][S][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][NH0][Branch1][C][H][NH0][Ring1][Branch2][H][CH2][CH2][NH0][Ring1][#C][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH0][Branch1][N][NH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][CH2][OH0][H][H][CH1][=CH1][Ring1][=N]
O=C(CO)Nc1ccc(CC(=O)N2CCN(C3=CC=C(Cl)NN3)CC2)cc1
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SPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYA...
7UEY_2_k12
2
-6.4
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3246694
Q9YMG2
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H]
C[C@@H](CCC(=O)O)C(=O)O
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TTIAFLGLGNMGAPMSANLVGAGHVVRGFDPAPTAASGAAAHGVAVFRSAPEAVAEADVVITMLPTGEVVRRCYTDVLAAARPATLFIDSSTISVTDAREVHALAESHGMLQLDAPVSGGVKGAAAATLAFMVGGDESTLRRARPVLEPMAGKIIHCGAAGAGQAAKVCNNMVLAVQQIAIAEAFVLAEKLGLSAQSLFDVITGATGNCWAVHTNCPVPGPVPTSPANNDFKPGFSTALMNKDLGLAMDAVAATGATAPLGSHAADIYAKFAADHADLDFSAVIHTLRAR
5Y8N_5_k12
0
-3.4
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2PNK_4_k12
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444205
P06276
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2WIL_2_k12
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753
Q9H7Z6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdYaVaDqKwIeHqIeGdNnYdEiIdDgAfWdYdFgSfPpFdPpEpDvYqGgKpQaPpKyLwWyLaCyEqYfCqLlKdYiMdKrYdEpKvSvYnRvFvHcLvGvQvCdQpWgRqQhPhPdGaKdEfIqYfRdKdSpNqIkStVkHhEkVaDaGcKvDvHsKvIvYsCqQlNsLqCqLrLvAqKcLsFhLdDpHpKdTdLdYrFrDpVrEnPqFkViFkYiIfLiTfEgVdDdRpQrGhAtHgItVfGwYiFfSiKaEgKlEdSdPpDpGqNaNlVtSeCdItMdIgLgPpPvYcQpRpRpGqYvGsRlFaLvIvAqFvSs...
KYVDKIHIGNYEIDAWYFSPFPEDYGKQPKLWLCEYCLKYMKYEKSYRFHLGQCQWRQPPGKEIYRKSNISVHEVDGKDHKIYCQNLCLLAKLFLDHKTLYFDVEPFVFYILTEVDRQGAHIVGYFSKEKESPDGNNVSCIMILPPYQRRGYGRFLIAFSYELSKLESTVGSPEKPLSDLGKLSYRSYWSSVLLENLRDLSIKDLSQMTSITQNDIISTLQSLNMVKYWKGQHVICVTPKLVEEHLKSAQYKKPPITVDSVCLKWAPP
6PDC_1_k12
0
-2.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
8117
P42556
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
KdGlElEvLlFqTqGaVkVfPkIeLwVeEwLeDwGeDaVaNvGnHdKtFwSiVkSiGkEiGwEiGaDrAlTcYqGqKkLtTwLmKkFmIfCtTpTpGfKaLdPqVwPdWvPvTvLcVvTvTvLrVaQcClFsSaRhYePdDpHvMfKvQlHaDrFqFqKsSqAlMpPqEqGwYkVwQkEwRkTwIkFdFwKpDpDaGkNiYkKtTkRiAwEtVwKhFdEdGdDrTyLtVyNiRyImEyLiKyGiIdDgFgKdEcDcGdNcItLsGvHvKfLfEdYqNwYfNdSkHwNkVkYkIwMaAfDdKvQvKlNlGwIiKkViNwFt...
KGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKQHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGITL
4EUL_1_k12
0
-3.4
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42627115
Q08210
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][N@@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
CCCCCCC[N+](C)(C)O
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NPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSFGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDEFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSG...
6E0B_2_k12
0
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s206
D4Q9N1
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NC1NC(c2ccccc2)=C(OCCCOc2ccccc2CCC(=O)O)C(N)N1
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8TBR_2_k12
1
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s552
P02945
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O=c1[nH]c2c(c(=O)[nH]1)NNN2
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7PUF_1_k12
2
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P28720
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6FPU_2_k12
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8194
Q9QUK6
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3VQ2_5_k12
0
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5288845
Q16740
[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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5G3H_2_k12
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s696
P29474
[NH0][Branch1][C][H][Branch2][Ring1][#Branch1][CH2][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Branch1][C][CH3][NH0][Ring1][Branch2][C@@H1][CH2][CH2][Ring1][Ring1][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][=CH0][Branch1][C][ClH0][NH0][Ring1][O][H]
CC1NNC(CNC2=C(N)NC=C(Cl)N2)N1C1CC1
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5SPJ_1_k12
2
-6.6
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174
Q96LA8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4BC4_1_k12
0
-3.2
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444205
P23776
[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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1H4P_2_k12
0
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8117
P03442
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7EHR_4_k12
0
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444205
P06276
[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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6XTA_1_k12
0
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445184
P02699
[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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ETKADVVWKDVDGVSMPIPPKTHPRLYLREQQVPDLKNRMNDPKLKKVWADMIKMQEDWKPADIPEVKDFRFYFNQKGLTVRVELMALNYLMTKDPKVGREAITSIIDTLETATFKPAGDISRGIGLFMVTGAIVYDWCYDQLKPEEKTRFVKAFVRLAKMLECGYPPVKDKSIVGHASEWMIMRDLLSVGIAIYDEFPEMYNLAAGRFFKEHLVARNWFYPSHNYHQGMSYLNVRFTNDLFALWILDRMGAGNVFNPGQQFILYDAIYKRRPDGQILAGGDVDYSRKKPKYYTMPALLAGSYYKDEYLNYEFLKDPNVE...
3E80_2_k12
2
-5.5
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4668
Q76LV2
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCC=CCCCCCCCC(=O)O
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PVCQEITVPMCRGIGYNLTHMPNQFNHDTQDEAGLEVHQFWPLVEIQCSPDLRFFLCSMYTPICLPDYHKPLPPCRSVCERAKAGCSPLMRQYGFAWPERMSCDRLPVLGRDAEVLCMDYE
5URY_1_k12
2
-6
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s635
O14965
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring1][=C]
NC1=C2NCN([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)C2NCN1
MdDeVfSeFaReLlSaGvAaTaSlSvSsYlGvVvFrIlSvNvLlRlKvAlLqPdNaEdRdKaLfYlDnIfPgLeLgRdSqSdLdPdGlSvQnRqYwAyLwIyHwLyTaNaYnAvDrEfTiIkSiVwAiIaDgVsTlNqVrYdItMqGwYiRgAqGqDqTeStYeFgFeNpQdAvSvAnTvEvAnAcKvYpVpFpKvDrArMpRyKyVhTyLdPpYhShGlNdYqEvRvLlQcTvAqAqGvKhIhRqEqNpIqPkLaGaLsPvAlLlDnSvAlIrTvTdLvFnYvYdNdAsNnSpAnAsSsAsLsMvVnLvIcQlSsThSn...
MDVSFRLSGATSSSYGVFISNLRKALPNERKLYDIPLLRSSLPGSQRYALIHLTNYADETISVAIDVTNVYIMGYRAGDTSYFFNQASATEAAKYVFKDAMRKVTLPYSGNYERLQTAAGKIRENIPLGLPALDSAITTLFYYNANSAASALMVLIQSTSEAARYKFIEQQIGKRVDKTFLPSLAIISLENSWSALSKQIQIASTNNGQFESPVVLINAQNQRVTITNVDAGVVTSNIALLLNRNNMA
1GIS_1_k12
1
-7.8
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753
P23687
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MLSFQYPDVYRDETAIQDYHGHKVCDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLQQESNGITGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRLINIDFTD...
1E8M_2_k12
0
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448077
P00327
[NH0][Branch1][C][H][Branch2][Ring2][=Branch2][CH2][C@H1][NH0][Branch1][Ring1][CH1][=OH0][CH0][=CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Ring1][O][=OH0][NH0][Branch1][C][H][CH2][Ring2][Ring1][Ring1][CH0][=CH1][CH1][=CH0][Branch2][Ring1][O]...
NC1NC(=O)C2=C(NC[C@@H](CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2C=O)N1
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PVPGHPIAAIATPVGVGALAIVRISGAGVLDLADRVFRKVHGSGKLAEAAGYTAHFGRLYDGEEMVDEVIALVFRAPRSFTAEQMVEFTCHGGPVVVGRVLRLMLDNGCRLAEPGEFTRRAFLNGRIDLLQAEAIGEMIHARTESAYRTAVSQMKGDLSVRLGGLREQLIRSCALIELELDFSEEDVEFQSRDELTMQIETLRSEVNRLIDSYQHGRIVSEGVSTVIAGKPNAGKSTLLNTLLEECFIHDKTMFRLTDMKMAEADLILYLLDLGTERLDDELTEIRELKAAHPAAKFLTVANKLDRAANADALIRAIADG...
3GEE_1_k12
2
-6.6
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444205
Q9KGN8
[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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6UTB_1_k12
0
-4.7
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311
P0ABQ6
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6TUC_1_k12
2
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168312929
P00517
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DAPTVPKARSCPFLPPDGIADIRAAAPVTRATFTSGHEAWLVTGYEEVRALLRDSSFSVQVPHALHTQDGVVTQKPGRGSLLWQDEPEHTSDRKLLAKEFTVRRMQALRPNIQRIVDEHLDAIEARGGPVDLVKTFANAVPSMVISDLFGVPVERRAEFQDIAEAMMRVDQDAAATEAAGMRLGGLLYQLVQERRANPGDDLISALITTEDPDGVVDDMFLMNAAGTLLIAAHDTTACMIGLGTALLLDSPDQLALLREDPSLVGNAVEELLRYLTIGQFGGERVATRDVELGGVRIAKGEQVVAHVLAADFDPAFVEEP...
3ABA_1_k12
1
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s91
P12823
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NC(=O)C1NCN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)N1
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ETLGEKWKSRLNALGKSEFQIYKKSGIQEVDRTLAKEGIKRGETDHHAVSRGSAKLRWFVERNLVTPEGKVVDLGCGRGGWSYYCGGLKNVREVKGLTKGGPGHEEPIPMSTYGWNLVRLQSGVDVFFIPPERCDTLLCDIGESSPNPTVEAGRTLRVLNLVENWLSNNTQFCVKVLNPYMPSVIEKMEALQRKHGGALVRNPLSRNSTHEMYWVSNASGNIVSSVNMISRMLINRFTMRHKKATYEPDVDLGSGTRNIGIE
1R6A_2_k12
2
-6.2
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174
Q12797
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdVdCwRdCwVdCdRdRpGnVdCiRdCiVdCdRdRdGdVdCwRdCwVdCdRdRdGpVdCiRdCiVdCdRdRd
GVCRCVCRRGVCRCVCRRGVCRCVCRRGVCRCVCRR
5INZ_1_k12
0
-2.2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0]
[0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0]
439709
Q04957
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
AdKfMdAdFeTeLaAdDpRaVdTdEvEvMqLlAaDlKeAwAaLkVdVqEdVfVpEdEpNdYlHaDlAgPdIrVqGwIiAwViVqNdEpHvGgRiFyFiLyRgPcEvThAqLvAvDdPpQvFsVlAvWsLqGqDdElTrKrKaKySaMyFaDlSvKlRsAvAqVlAnLvKvWsKvGvIgEhLgChGrVhSqFyDhLlLlLvAlAqYlLlLvDaPlAvQqGvVdDdDaVlAqAsAsAlKvMvKvQpYhEhApVaRdPdDvEcAvVqYqGpKdGdApKsRgAdVhPdDdEcPvVsLnArEsHrLnVrRsKsArAvAsIrWvEv...
AKMAFTLADRVTEEMLADKAALVVEVVEENYHDAPIVGIAVVNEHGRFFLRPETALADPQFVAWLGDETKKKSMFDSKRAAVALKWKGIELCGVSFDLLLAAYLLDPAQGVDDVAAAAKMKQYEAVRPDEAVYGKGAKRAVPDEPVLAEHLVRKAAAIWELERPFLDELRRNEQDRLLVELEQPLSSILAEMEFAGVKVDTKRLEQMGKELAEQLGTVEQRIYELAGQEFNINSPKQLGVILFEKLQLPVLKKTKTGYSTSADVLEKLAPYHEIVENILHYRQLGKLQSTYIEGLLKVVRPDTKKVHTIFNQALTQTGRL...
1NJW_2_k12
2
-5.7
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174
P22303
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdRdMkYfYaDpAvDrAaNdLlDcLvLqKvGpKfTaIeAeVeIeGdYcGpSwQaGnHvAqQlAqQlNlLlHvDvSlGpLhEhVyVeVyGaLaRaKdPdEdDdDdFvTrTvAvEvWqNvQvVcVvAvDsGvLhThPyLdPhVqDlEvAsAlRlArAgQlIeIyQeIyLdVdPdDpDvIcQvAlKvVcYcRvEpKrIhEqPvYrLhNdEqGnDrAeLyGeFySqHaGqFvNcIvHvFlGvQsIdVdPhPdPlSrVyDwVyFkMyVkAhPfKpSdPiGrHvLqVlRrRvMcYsRvQvGvVaGhVtPaGtLeIiAaVtHdNhDd...
ARMYYDADANLDLLKGKTIAVIGYGSQGHAQAQNLHDSGLEVVVGLRKPEDDFTTAEWNQVVADGLTPLPVDEAARAAQIIQILVPDDIQAKVYREKIEPYLNEGDALGFSHGFNIHFGQIVPPPSVDVFMVAPKSPGHLVRRMYRQGVGVPGLIAVHNDHTGKALETGLAYAKGIGCTRAGVIATTFKEETETDLFGEQCVLCGGVTELIKAGFDTLVEAGYQPEIAYFECLHELKLIVDLIYEGGIGLMRYSVSDTAEYGDLTVGPRIINENTRAEMKKVLAAIQDGTFARELLLEFQVGRPVFSALRRKGQEHLIEK...
8K32_3_k12
0
-2.7
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174
O00506
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7Z4V_2_k12
0
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8200
Q56078
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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2VKO_2_k12
0
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62551
P33535
[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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4DKL_1_k12
0
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s969
Q9BVA6
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4M5G_1_k12
1
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445184
P00734
[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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3DIV_3_k12
0
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81260
P02701
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OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
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5AIL_1_k12
0
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s671
P86993
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ASLAIGGVVIIGGGGHAKVVIESLRACGETVAAIVDADPTRAVLGVPVVGDDLALPMLREQGLSRLFVAIGDNRLRQKLGRKARDHGFSLVNAIHPSAVVSPSVRLGEGVAVMAGVAINADSWIGDLAIINTGAVVDADCRLGAACHLGPASALAGGVSVGERAFLGVGARVIPGVTIGADTIVGAGGVVVRDLPDSVLAIGVPAKIKGD
4EAB_1_k12
1
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23585980
O77059
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CC[C@@H](NC(=O)[C@@H](O)[C@H](C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCN)C(C)(C)C)C(C)(C)C)c1ccccc1
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DEQQSQAVAPVYVGGFLARYDQSPDEAELLLPRDVVEHWLHAQLSVALPLNINHDDTAVVGHVAAMQSVRDGLFCLGCVTSPRFLEIVRRASEKSELVSRGPVSPLQPDKVVEFLSGSYAGLSLSSRRCDDVEQTTPFKHVALCSVGRRRGTLAVYGRDPEWVTQRFPDLTAADRDGLRAQWQSGDPFRSDSYGLLGNSVDALYIRERLPKLRYDKQLVGVTERESYVKA
1NJU_1_k12
2
-6.9
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174
Q8IU60
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PMZ_1_k12
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s683
P00327
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7JQA_1_k12
1
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356
P28720
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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5B6Z_1_k12
0
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78127372
O32507
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3VZ0_1_k12
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s60
A8A2L0
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OS(O)(O)c1ccc(Br)cc1
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8OQT_1_k12
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P34047
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3NDH_1_k12
0
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8172
Q6SJQ7
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5L6Q_2_k12
0
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174
B4RNT1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7AFS_1_k12
0
-3.8
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8172
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4R75_2_k12
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64960
P24627
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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3K0V_4_k12
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s63
P0A2K1
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7M2L_3_k12
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101600275
Q8DIQ1
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8GN2_9_k12
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174
G3XD24
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6J1M_1_k12
0
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676414
Q28943
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C[C@H]1CNC(=O)NC1=O
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APVLSKDVADIESILALNPRTQSHAALHSTLAKKLDKKHWKRNPDKNCFHCEKLENNFDDIKHTTLGERGALREAMRCLKCADAPCQKSCPTHLDIKSFITSISNKNYYGAAKMIFSDNPLGLTCGMVCPTSDLCVGGCNLYATEEGSINIGGLQQFASEVFKAMNIPQIRNPCLPSQEKMPEAYSAKIALLGAGPASISCASFLARLGYSDITIFEKQEYVGGLSTSEIPQFRLPYDVVNFEIELMKDLGVKIICGKSLSENEITLNTLKEEGYKAAFIGIGLPEPKTDDIFQGLTQDQGFYTSKDFLPLVAKSSKAGM...
8F61_4_k12
2
-5.1
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s53
Q5L9Q6
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CCOC(=O)C1=C(COCCN)N[C@@H](C)C(C(=O)OC)=C1c1ccccc1Cl
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MYLRITNIVESSFFTKFIIYLIVLNGITMGLETSKTFMQSFGVYTTLFNQIVITIFTIEIILRIYVHRISFFKDPWSLFDFFVVAISLVPTSSGFEILRVLRVLRLFRLVTAVPQMRKIVSALISVIPGMLSVIALMTLFFYIFAIMATQLFGERFPEWFGTLGESFYTLFQVMTLDDWSNGIVRPLMEVYPYAYVFFIPFIFVVTFVMINLVVAIIVDMYLRITNIVESSFFTKFIIYLIVLNGITMGLETSKTFMQSFGVYTTLFNQIVITIFTIEIILRIYVHRISFFKDPWSLFDFFVVAISLVPTSSGFEILRVL...
5KMD_2_k12
2
-6.1
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16048085
O15111
[CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Branch2][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][...
NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
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DPEFGAGGPWEMRERLGTGGFGNVCLYQHRELDLKIAIKSCRLELSTKNRERWCHEIQIMKKLNHANVVKACDVPEELNILIHDVPLLAMEYCSGGDLRKLLNKPENCCGLKESQILSLLSDIGSGIRYLHENKIIHRDLKPENIVLQDVGGKIIHKIIDLGYAKDVDQGELCTEFVGTLQYLAPELFENKPYTATVDYWSFGTMVFECIAGYRPFLHHLQPFTWHEKIKKKDPKCIFACEEMSGEVRFSSHLPQPNSLCSLIVEPMENWLQLMLNWDPQQRGGPVDLTLKQPRCFVLMDHILNLKIVHILNMTSAKIIS...
5EBZ_7_k12
1
-10.2
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3260010
P11838
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753
Q9Y253
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OCC(O)CO
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7U7A_1_k12
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8172
C0LTL9
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OCCOCCOCCO
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6VHW_3_k12
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s759
Q55163
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4LY0_1_k12
1
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24139
P15309
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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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1ND5_2_k12
0
-4.8
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6503
P32055
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1E7Q_3_k12
0
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s642
Q04771
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3PM5_1_k12
1
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s733
B0BAN6
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7O29_1_k12
1
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s703
P02879
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4EAQ_1_k12
1
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753
P11114
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5CA6_2_k12
0
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8117
G2QG48
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5G1A_1_k12
0
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10898
P22869
[CH2][Branch1][Ring1][CH2][BrH0][OH0][H]
OCCBr
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1XVG_1_k12
0
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25174098
P9WP23
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CC(=O)N[C@H]1NNC(S(N)(=O)=O)S1
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2XTK_1_k12
2
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8117
P0A2K1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4Q1V_1_k12
0
-3.1
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679
Q6P988
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5REE_1_k12
0
-2.1
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753
P49841
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8BGZ_1_k12
0
-2.8
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176
P27708
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3EL1_2_k12
0
-2.9
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8117
P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7BZG_1_k12
0
-2.1
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753
P05413
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7D2X_1_k12
0
-2.3
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444205
P47871
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5YQZ_1_k12
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447053
Q81JP2
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5TJL_2_k12
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444205
703438
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5B4W_1_k12
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3Q2K_1_k12
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8117
P21836
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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2WLS_2_k12
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924356
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4J30_2_k12
2
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s303
Q00944
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8IG9_1_k12
1
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445184
Q16790
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3IAI_1_k12
0
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221493
Q24SP6
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C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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1HRK_1_k12
1
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447053
Q18411
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4HQL_1_k12
0
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446996
O57978
[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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4UNY_6_k12
0
-3.8
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380847
O81395
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4QRF_1_k12
0
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89574115
Q84P54
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NC1NC(=O)C2=C(NCN2)N1
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3UXV_2_k12
2
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702
P00374
[OH0][Branch1][C][H][CH2][CH3]
CCO
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4KBN_2_k12
0
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s972
Q02127
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5ZF7_4_k12
1
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753
P30043
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6I64_1_k12
0
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753
Q61420
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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TQTTGTSQTIEVGLWGGPGGNAWDDGSYTGIREINLSHGDAIGAFSVIYDLNGQPFTGPTHPGNEPSFKTVKITLDFPNEFLVSVSGYTGVLARLATGKDVIRSLTFKTNKKTYGPYGKEEGTPFSLPIENGLIVGFKGRSGFVVDAIGFHLSL
1XXQ_2_k12
0
-3.6
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573
Q8DIF8
[CH1][=Branch2][Ring1][#C][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@][Ring1][#Branch1][Branch1][C][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@...
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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RDQESSGFAWWAGNARLINLSGKLLGAHVAHAGLIVFWAGAMTLFELAHFIPEKPMYEQGLILIPHIATLGWGVGPGGEVVDTFPFFVVGVVHLISSAVLGFGGVYHAIRGPETLEEYSSFFGYDWKDKNKMTTILGFHLIVLGIGALLLVAKAMFFGGLYDTWAPGGGDVRVITNPTLDPRVIFGYLLKSPFGGEGWIVSVNNLEDVVGGHIWIGLICIAGGIWHILTTPFGWARRAFIWSGEAYLSYSLGALSMMGFIATCFVWFNNTVYPSEFYGPTGPEASQAQAMTFLIRDQKLGANVGSAQGPTGLGKYLMRSP...
4PJ0_3_k12
1
-8.9
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s283
P04711
[NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][CH0][=CH0][Ring1][#Branch2][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch1][H][Branch1][C][H][CH0][=CH1][CH0][Branch2][Ring1][C][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Branch1][...
O=C(Nc1cccc(C2NNNN2)c1)c1cc(C(F)(F)F)cc2c1NCN2
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TSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKHADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGGYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL
6BU3_1_k12
1
-8.9
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447053
P11609
[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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3GML_7_k12
0
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3715
P52895
[NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH0][=CH0][Branch1][O][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Ring2][Ring1][=Branch2][CH3]
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
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4JQ4_1_k12
1
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444205
P06276
[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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7AWH_1_k12
0
-4.3
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P02699
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