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
753
P96645
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KLGEYQCLADLNLFDSPECTRLATQSASGRHLWVTSNHQNLAVEVYLCEDDYPGWLSLSDFDSLQPATVPYQAATFSESEIKKLLAEVIAFTQKAMQQSNYYLWGGTVGPNYDCSGLMQAAFASVGIWLPRDAYQQEGFTQPITIAELVAGDLVFFGTSQKATHVGLYLADGYYIHSSGKDQGRDGIGIDILSEQGDAVSLSYYQQLRGAGRVFKSYEPQRR
2FG0_1_k12
0
-3.5
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3034742
P03088
[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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8JQ6_1_k12
0
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447507
500714
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Cc1cc(Br)c(O)c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1
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1O3H_1_k12
1
-8.8
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8117
Q7SIF4
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8CH9_3_k12
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4369116
Q498M4
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4KCS_4_k12
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174
G0L322
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4BA0_5_k12
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174
P18031
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VSESFVAPLEKRAENDVPLGNDVPIIDLQQDHLVVVQQITKACQDFGLFQVINHGLPEKLMAETMDVCKEFFALPAEEKEKLQPKGEPAKFELPLEQKAKLYVEGEQAFLYWKDTLAHGCHPLDEELVNSWPEKPATYREVVAKYSVEVRKLTMRILDYICEGLGLKLGYFDNELSQIQMMLTNYYPPCPDPSSTLGSGGHYDGNLITLLQQNLPGLQQLIAKWIAVEPIPTAFVVNLGLTLKVITNEKFEGSIHRVVTNPTRDRVSIATFIGPDYSCTIEPAKELLSQDNPPLYKPYSYAEFGEIYLSDKSDYDAGVKP...
8CVE_2_k12
0
-1.7
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753
P00760
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
2ZDL_1_k12
0
-3.2
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s734
P00720
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CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
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5A43_1_k12
2
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753
Q9H2K2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
4UI7_2_k12
0
-2.7
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8200
P9WN93
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4FYC_1_k12
0
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s122
Q28811
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4L8Z_1_k12
1
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s307
Q9ZLT0
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6XV6_3_k12
1
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8117
P00339
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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2PLR_2_k12
0
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36086921
P42556
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Cc1cccc2c1N[C@@H](c1ccc(C(F)(F)F)cc1)NC2=O
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GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
4UFU_2_k12
1
-13.7
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8117
P50128
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6WGT_1_k12
0
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174
P04637
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2Y4L_1_k12
0
-2.4
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8117
O14230
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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8CB1_4_k12
0
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171037353
P25113
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8ITD_2_k12
1
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3085369
Q3Z3L4
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4Y13_2_k12
2
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6503
241570
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4JB7_2_k12
0
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12391
Q9NTG7
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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4PV1_1_k12
0
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753
Q5ZXE0
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8BJC_3_k12
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P06239
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753
O00757
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OCC(O)CO
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6Q3S_1_k12
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81462
P15813
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OCCN(CCO)C(CO)(CO)CO
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2RI0_1_k12
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679
P00734
[OH0][=S@@][Branch1][C][CH3][CH3]
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5LPD_3_k12
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753
P08716
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6UVY_1_k12
0
-3.2
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s149
237482
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][C@@H1][Branch1][O][CH1][=CH1][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][SH0][CH2][C@H1][Ring2][Ring1][Ring1][Ring1][=N]
O=C(O)CCC=C[C@H]1SC[C@@H]2NC(=O)N[C@@H]21
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GITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKP
2F01_2_k12
1
-7.3
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s720
Q45071
[CH0][=Branch1][C][=OH0][Branch2][Ring1][O][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][O][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][CH2][Ring1][Ring2][CH1][=CH1][Ring1][N][C@@H1][OH0][NH0][Branch1][C][H][CH1][Branch1][P][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1]...
COc1ccc(C2NO[C@@H](C(=O)NCCc3ccc(C(=O)N4CCC4)cc3)N2)cc1OC
AdQqIdDdGpFqVkRgTwLpRdAaRaPdEpAdGdGfKaVaPaVeFeVwFeHdPaAqGlGgSfTvVvVlYqEpPqLlLvGvRlLaPdApDrThPtMyYmGyFgEyRdVdEdGdSfIlElEvRvAlQvQvYvVlPvKvLvIcEvMvQqGpDqGdPdYyVhLyVeGyWaShLlGrGlVsLsAsYqAsCnAlIvGvLvRvRvLvGvKhDhVyRaFeVrGeLyIqDaAnVfRdAqGqEdEaIqPdQlTaKlEvEsIqRvKvRqWvDvRlYvAqAvFvApEvKcNpVdThIaPdAdIdPdYsEvQvLlErEvLdDdDlElGvQnVl...
AQIDGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKNVTIPAIPYEQLEELDDEGQVRFVLDAVSQSGVQIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDEPIIAKVGEHMSRALGQIEADRT
8Q17_3_k12
1
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4788
Q9KX08
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4D06_3_k12
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s17
Q88Q83
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OCCN1CCN(CCS(O)(O)O)CC1
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6FLG_1_k12
2
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Q06365
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MALVENIKQFNDAVSSVKPGDEIVLANGSWNDVELVLKGKGLPDKPITLKAQTPGKVIITGQSNLAFSGEYIVISGLVFKDGATPTGEVISFRTSNEDVANHSRVTNTVIDNFSTDLRQMSDLWVAMYGKHNRLDHNSLVNKRNRGVTVAVRMNSEASRKNHHIIEYNYFGPRQILGANGGETLRIGTSHFSREYSNTTAQYNYFDRTNGEHEIISNKSSGNSLIKNVFFETQGTLTMRHGHFTKVEGNYFLGNRKPNTGGIRIINESQTVSNNYMYGLTGKRLRGALVIMNGVPNSPPNRYDPVIDSAMNNNIVIDSDH...
7O77_1_k12
0
-3.8
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3776
P43652
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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SMAEMLRRDEGLRLKVYWDTEGYPTIGIGHLIMKQPVRDMAQINKVLSKQVGREITGNPGSITMEEATTLFERDLADMQRDIKSHSKVGPVWQAVNRSRQMALENMAFQMGVGGVAKFNTMLTAMLAGDWEKAYKAGRDSLWYQQTKGRASRVTMIILTGNLESYGV
6XC1_2_k12
0
-2.6
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135074
P15090
[C@@H1][Branch1][=Branch2][SH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][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][Ring2][Ring1][#Branch1]
CCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
MdEvTvLvKvIvTvVvYvIvVvVvTvFvFvVvLvLcFvVvFvGvFvLvSpGpDpPvAvRpNdPd
METLKITVYIVVTFFVLLFVFGFLSGDPARNP
8GN0_8_k12
0
-3.1
[0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[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]
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[0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s55
P9WJC7
[CH2][Branch1][=N][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OS(O)(O)CCCNC1CCCCC1
PdNqAkVdEkLdTfVlElNlAlWcFvIlAcEvMvVvGpAfGnTdFfPdWvVqLlAvIsTdTdPpYdSdDdEvAvQvRvSvAvFsFvAvRvQnRvDvEvLcTvQvLvGvLqLaSdSpDvGgVdVgNnPpAnVvAsElWqIsKcVqVrCrFpPaEqRkWkLkDwLkRcYkVdGaPpLsLwRtGkImVwAgQaSrAvGvIpMdFcNgTiVwViAwLiRdNdApQrLmViTmFiTgAsMdDnIdDdDaPlRlAvLcVpPvVvLnGcVvGrLfSdApRfPaPwAfRdFdEdEkFdSkMdPwMpRvVlGvAvRvAlDvEvRcLvRv...
PNAVELTVENAWFIAEMVGAGTFPWVLAITTPYSDEAQRSAFFARQRDELTQLGLLSSDGVVNPAVAEWIKVVCFPERWLDLRYVGPLLRGIVAQSAGIMFNTVVALRNAQLVTFTAMDIDDPRALVPVLGVGLSARPPARFEEFSMPMRVGARADERLRSGESLDEVLDYLGIPVSARPVVQAVFSGPRSYVEIVAGCNRDGEHTTTDVGLSIVDTTAGRVLVSPSRAFDGEWVSTFSAGTPFATAVAIDQLIANLPDGQWF
5DLB_1_k12
2
-5.3
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174
P06276
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3GUX_2_k12
0
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s620
O52792
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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7R27_1_k12
1
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s4
P29473
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5J33_1_k12
1
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259994
P15319
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
AdAvFdHdGdEdVdVdRqPdAfCwTdLkAdMwEpDdApWvQpIdIwDdMqGdEfTdPqVvRvDcLaQvNvGpFhSwGrPdEkRtKkFtSkLiRqLtRdNrCrEpFqNdSdQpGvGaNgLcFqSlDvSvRqIkRwVkTaFkDaGaVdRaGaEqTdPqDqKwFhNdLkSdGfQdAwKpGfIkNtLkQwIkAaDfVvRvGgNhIiAgRgAhGpKdViMdPdArIhPgLdTpEhEsAiLtDmYmTmLmRtImVhRgNrGpKdKdLtEdAtGgNdYiFgAdVdLiGdFiRdViDgYgEd
AAFHGEVVRPACTLAMEDAWQIIDMGETPVRDLQNGFSGPERKFSLRLRNCEFNSQGGNLFSDSRIRVTFDGVRGETPDKFNLSGQAKGINLQIADVRGNIARAGKVMPAIPLTEEALDYTLRIVRNGKKLEAGNYFAVLGFRVDYE
2XG5_2_k12
0
-3.4
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5288834
Q96C45
[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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RRARRIPHTAESVAFPLGGIGTGNVSLGARGELRDWEFENLPDKGRLNPRSFFAIHAAPQGGPSATRVLEARSSGRHDRDAGYGFDELAGLPRLDSAGLHGEYPVVDIDFTDATLPVTVSLHAFTPLVPLDADASGIPAAVLRYRVVNPGDAPVTVTVVGSMSHTAGRGAPGPDAPWGMRGTQSVRWRESDGIRGLDFDIDLDHDDPGYGTMSLTTTDSSTTVKPQWVTSYWPDGARLFWNDLADDGLLAPEARLTLEDKPRGLFAERDADPDAPALTEEQMLAKLPRVRTGSLGIVHTLAPGEERDFEFVLAWSFPNRR...
8IC7_1_k12
0
-4.4
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3034794
Q06210
[C@H1][Branch1][=N][C@@H1][Branch1][Branch2][C@H1][Branch1][Ring1][CH1][=OH0][OH0][H][OH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
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CGIFAYLNYHVPRTRREILETLIKGLQRLEYRGYDSAGVGFDGGNDKDWEANACKIQLIKKKGKVKALDEEVHKQQDMDLDIEFDVHLGIAHTRWATHGEPSPVNSHPQRSDKNNEFIVIHNGIITNYKDLKKFLESKGYDFESETDTETIAKLVKYMYDNRESQDTSFTTLVERVIQQLEGAFALVFKSVHFPGQAVGTRRGDPLLIGVRSEHKLSTDHIPILYRRVDSTTCLFPVEEKAVEYYFASDASAVIEHTNRVIFLEDDDVAAVVDGRLSIHRIKDHPGRAVQTLQMELQQIMKGNFSSFMQKEIFEQPESVV...
7NDL_2_k12
2
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753
A0A096P8D3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6IXN_3_k12
0
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130215601
P45299
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NC1=C2NCNC2NCN1
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KMAKNVDKPLFTATFNVQASSADYATFIAGIRNKLRNPAHFSHNRPVLPPVEPNVPPSRWFHVVLKASPTSAGLTLAIRADNIYLEGFKSSDGTWWELTPGLIPGATYVGFGGTYRDLLGDTDKLTNVALGRQQLADAVTALHGRTKADKPSGPKQQQAREAVTTLLLMVNEATRFQTVSGFVAGLLHPKAVAAASGKIGNEMKAQVNGWQDLSAALLKTDVKPPPGKSPAKFAPIEKMGVRTAVQAANTLGILLFVEVPGGLTVAKALELFHASGGK
4FBA_1_k12
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81462
P18031
[C@@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDCVKPNYALKFTLAGHTK...
5EAM_3_k12
2
-5.1
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s661
P08120
[CH0][Branch2][Ring2][Ring1][C@H1][Branch1][C][CH3][OH0][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][CH0][=Branch1][Ring2][=CH1][Ring1][#Branch2][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][Branch2][=CH1][CH1][CH0][=Branch1][S][=CH1][NH0][Branch1][C][H][NH0][Ring1][=Branch1][CH2][CH0...
C[C@H](OC1=C(N)NC2C=CC(F)=CC2=C1)C1=CC2C(=CNN2CC(=O)O)C=C1N1CC=CN1
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VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYRVLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
7JY1_2_k12
1
-8.5
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s63
Q9ZLT0
[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
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SKLSDSKSVFSKLSNKQIETIIQRYASPCFIIDENALLERARLFQQAILNQYQNSIAAYSVKTQSLNTIIQKFYEVGFIPEVVSSDEFEQIQKLQLCDKSIIFNGPYKNDASLIKALQLNAMINCDHFDEILRIAKIAKKLNITAKIGLRIADNKTPQNWSRFGFALTDIFTTIDKIQQIANIQLAGLHCHIGTNIRDISRFTAMAKNIAELAETILTKYKLTLEWIDLGGGLAGISPTLSDKRLQPYNPFDLELYAATIIAPLKEYLNKTNDKTKLIFELGRSLVDYSVALLTTIVGTREQNEDFQSLITDAGIHTIPT...
7KH2_1_k12
2
-5.8
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Q8IU60
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5QPC_2_k12
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446996
P61628
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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1UBZ_1_k12
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174
Q09HD0
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][H]
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6Q35_2_k12
0
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8117
Q8C6L5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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NRELTYITNSIAEAQRVMAAMLADERLLATVRKVADACIASIAQGGKVLLAGNGGSAADAQHIAGEFVSRFAFDRPGLPAVALTTDTSILTAIGNDYGYEKLFSRQVQALGNEGDVLIGYSTSGKSPNILAAFREAKAKGMTCVGFTGNRGGEMRELCDLLLEVPSADTPKIQEGHLVLGHIVCGLVEHSIFGKQ
2XBL_1_k12
0
-3.3
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6992334
Q83A83
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH1][=CH2]
C=CC[C@@H](N)C(=O)O
VdKdApGqDdWdLdPpGpFdTdPdRdEqElTrVlYlVqHcGfGlVdEgPqDdPpLvTpGrAnIrLaPdPdIqYpQpNdTaTaFdVdQaEpSdVpEvNrYvLcSvKvGpFtSgYgSvRlTlShNdPpTlVqLqSsLlEfKrKsIvAcEvIlElGvGaFpGtAkCfCkFfAqTaGlMlAvAvTlVvTlIvFcSvAlFfLdAaPaGpDaHeCeLeVeTaNlClSaYdGpGsTsNvRcCcAvRvLvHpFcSvKvYrNnIyDhFyEdFhIdDhFqRlDdPlTvNvVvElKvApIdRdPpQrTyKaVeVyFeSeEeSaPlChNvPp...
VKAGDWLPGFTPREETVYVHGGVEPDPLTGAILPPIYQNTTFVQESVENYLSKGFSYSRTSNPTVLSLEKKIAEIEGGFGACCFATGMAATVTIFSAFLAPGDHCLVTNCSYGGTNRCARLHFSKYNIDFEFIDFRDPTNVEKAIRPQTKVVFSESPCNPTLYLADIEAISQICKEKKVLHVCDSTFATPYMMRPLDLGADIVVQSTTKYYDGHNCTLGGAVISSTKEIHDKVFFLRNVMGNIMSAQTAFYTLLTLKTLPIRVEKQSANAQKIAEFLSKHHKVEHVIYPGIPSFPQKELALKQHKNVHGGMLAFEVKGGT...
8BIS_2_k12
0
-4.8
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284
P15291
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
AdDlVeAaGlAdVkIaDqGlAvGpLdGdFdDvVsLqKvTvVhLlEcAvLvGpNdVaKqRfKkIeAkVeGkIeDaNaEqSaGqKwTkWkTaAwMdNdTkYdFwRpSfGwTdSfDpIhVdLfPrHgKiVhAgHhGrKiAmLhLiYhNmGtQfKgNdRdGdPdVdAqTfGhVtVwGiVkItAwYiSqMtSvDvGqNkTiLkAiVkLtFwSdVqPtYrDdYpNvWpYdSwNtWwWmNdViReViYgKhGgQhKdRdAtDdQpRvMvYsEcEcLgYvYpHpRvSdPiFdRgGqDpNqGdWkHdSkRdGaLhGpYpGqLkKiSkRi...
ADVAGAVIDGAGLGFDVLKTVLEALGNVKRKIAVGIDNESGKTWTAMNTYFRSGTSDIVLPHKVAHGKALLYNGQKNRGPVATGVVGVIAYSMSDGNTLAVLFSVPYDYNWYSNWWNVRVYKGQKRADQRMYEELYYHRSPFRGDNGWHSRGLGYGLKSRGFMNSSGHAILEIHVTKAADVAGAVIDGAGLGFDVLKTVLEALGNVKRKIAVGIDNESGKTWTAMNTYFRSGTSDIVLPHKVAHGKALLYNGQKNRGPVATGVVGVIAYSMSDGNTLAVLFSVPYDYNWYSNWWNVRVYKGQKRADQRMYEELYYHRSPF...
4TSL_1_k12
0
-2.5
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Q8IU60
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QOO_3_k12
0
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92209481
P04818
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O=c1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1
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5X5Q_2_k12
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s622
Q2KJ69
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C[N+]1(CCCS(O)(O)O)CCCCC1
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4YU5_2_k12
0
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1560015
P0DOX5
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CC(=O)N[C@H](CCC(=O)O)C(=O)O
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NGFSATRSTVIQLLNNISTKREVEQYLKYFTSVSQQQFAVIKVGGAIISDNLHELASCLAFLYHVGLYPIVLHGTGPQVNGRLEAQGIEPDYIDGIRITDEHTMAVVRKCFLEQNLKLVTALEQLGVRARPITSGVFTADYLDKDKYKLVGNIKSVTKEPIEASIKAGALPILTSLAETASGQMLNVNADVAAGELARVFEPLKIVYLNEKGGIINGSTGEKISMINLDEEYDDLMKQSWVKYGTKLKIREIKELLDYLPRSSSVAIINVQDLQKELFTDSGAGTMIRRGY
3ZZF_2_k12
2
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753
P53350
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3HIK_3_k12
0
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s410
P0DTC1
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7KVL_3_k12
0
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444279
O32164
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CCCCCCCCCCCC[N+](C)(C)O
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1R2C_3_k12
0
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8172
Q9H999
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3H9M_1_k12
0
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8117
Q9UVX6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4N1I_2_k12
0
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s1082
P16092
[CH1][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH1][CH1][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][NH0][Ring1][#Branch1][H][NH0][Branch1][C][H][CH1][Branch2][Ring1][C][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH1][=CH0][Ring2][Ring1][=N][BrH0]
CC1=CC(NC2NC(NCCC3=CNCC=C3)NC=C2Br)NN1
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ELPEDPRWELPRDRLVLGKPLGQVVLAEAIGLPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTS
4F63_2_k12
1
-7.1
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444885
P06820
[C@][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][N]
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O
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2BAT_5_k12
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174
Q06187
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5PIP_1_k12
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90655273
P04746
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OS(O)(O)CCN1CCOCC1
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3SE6_1_k12
2
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62551
A7IQH5
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OCCOCCOCCOCCOCCO
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s95
Q96C11
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OCCN1CCN(CCS(O)(O)O)CC1
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3L0Q_3_k12
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8117
P9WNX1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5VYV_1_k12
0
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174
P00690
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1WO2_1_k12
0
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5231521
P02699
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8BT9_1_k12
2
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1032
Q52828
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][CH3][OH0][H]
CCC(=O)O
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4HZ2_3_k12
0
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174
P49642
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6R4T_1_k12
0
-2.8
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753
P0AEX9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3G7V_1_k12
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s494
O75936
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C[C@@H](CCC(=O)O)[N+](C)(C)C
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4BHF_1_k12
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8172
P00533
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6ZK2_4_k12
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s51
Q51973
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=C...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
AdLlKdAdPdVeVeVeLeGaAqGeLqAlSvVlSlFqVlAlElLlRvQvAlGpYdQdGgLaIyTeVyVeGhDqEaAqEdRqPyYfDhRaPqPcLlSlKpDvFcMlAqHpGpDdArEvKvItRhLdDdCsKvRsArPpErVyEhWyLhLyGnVkThAfQdSaFdDaPlQvAqHqTwVtAaLiSpDvGgRdTiLhPhYgGpTfLyVeLyAaThGaAwAaPaRdAdLdPvTqLaQpGvApTpMaPaVeHaTeLgRdTdLpEvDrAsRvRvIvQsAvGqLdRaPaQaSfReLeLeIeVeGaGqGaVlIsGsLlEsLnAlAqTrAc...
ALKAPVVVLGAGLASVSFVAELRQAGYQGLITVVGDEAERPYDRPPLSKDFMAHGDAEKIRLDCKRAPEVEWLLGVTAQSFDPQAHTVALSDGRTLPYGTLVLATGAAPRALPTLQGATMPVHTLRTLEDARRIQAGLRPQSRLLIVGGGVIGLELAATARTAGVHVSLVERQPRLMSRAAPATLADFVARYHAAQGVDLRFERSVTGSVDGVVLLDDGTRIAADMVVVGIGVLANDALARAAGLACDDGIFVDAYGRTTCPDVYALGDVTRQRNPLSGRFERIETWSNAQNQGIAVARHLVDPTAPGYAELPWYWSDQG...
4H4U_3_k12
1
-10.5
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439357
Q27082
[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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SLRRGIYHIENAGVPSAIDLKDGSSSDGTPIVGWQFTPDTINWHQLWLAEPIPNVADTFTLCNLFSGTYMDLYNGSSEAGTAVNGWQGTAFTTNPHQLWTIKKSSDGTSYKIQNYGSKTFVDLVNGDSSDGAKIAGWTGTWDEGNPHQKWYFNRMSVSSAEAQAAIARNPHIHGTYRGYILDGEYLVLPNATFTQIWKDSGLPGSKWREQIYDCDDFAIAMKAAVGKWGADSWKANGFAIFCGVMLGVNKAGDAAHAYNFTLTKDHADIVFFEPQNGGYLNDIGYDSYMAFY
3EF2_2_k12
2
-5.4
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s495
P9WPA7
[CH0][Branch2][Ring1][Branch2][CH2][CH2][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][O][=CH1][CH0][Branch1][=N][CH2][CH2][C@@H1][NH0][Branch1][C][H][CH2][CH2][CH2][Ring1][=Branch1][=CH1][CH0][Branch1][C][FH0][=CH1][Ring2][Ring1][N]
CC1=CC(CCc2cc(F)cc(CC[C@H]3CCCN3)c2)NC(N)=C1
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CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSL...
6NG6_3_k12
1
-10.3
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s407
Q32ZE1
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4ZGL_1_k12
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62551
P19436
[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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2HG1_2_k12
0
-4.9
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s251
P0C186
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1...
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1XLT_1_k12
1
-11.4
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s95
P0CI75
[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][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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MLGLKTSIIGRRVIYFQEITSTNEFAKTSYLEEGTVIVADKQTMGHGALNRKWESPEGGLWLSIVLSPKVPQKDLPKIVFLGAVGVVETLKEFSIDGRIKWPNDVLVNYKAIAGVLVEGKGDKIVLGIGLNVNNKVPNGATSMKLELGSEVPLLSVFRSLITNLDRLYLNFLKNPMDILNLVRDNMILGVRVKILGDGSFEGIAEDIDDFGRLIIRLDSGEVKKVIYGDVSLRFL
2ZGW_2_k12
2
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P31013
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3FC0_1_k12
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s613
P01008
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1YKF_1_k12
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311
P00808
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176
P60044
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1XXW_1_k12
0
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1567
P08173
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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163L_1_k12
0
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