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
Q07422
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
4CFK_2_k12
0
-2.4
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753
Q12866
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
2CMY_1_k12
0
-3.1
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447053
P09211
[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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DYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIMVPNK...
3WLL_4_k12
0
-4.4
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s4
P9WNX1
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7K68_1_k12
1
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753
Q6P9V9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5OSK_2_k12
0
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444205
P56373
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5SVL_2_k12
0
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6420200
Q60737
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CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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1J4U_1_k12
2
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79718
A2RI47
[CH2][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCO
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4N4D_7_k12
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8063
P00698
[CH2][Branch1][Ring1][CH1][=OH0][CH2][CH2][CH3]
CCCCC=O
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5FVN_4_k12
0
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117765
P35550
[NH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0]
NC(=O)CN(CC(=O)O)CC(=O)O
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LSQQWEAGMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASVWTLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVALRVYREAKEQIRKRKTSRVMLMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFNWLGYANSAMNPIILCRSPDFRKAFK
5A8E_2_k12
0
-3.6
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753
P29274
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
LdKvKvLvCvKvLvLvKvKvLvCvKvLvAvGdLdKvKvLvCvKvLvLvKvKvLvCvKvLvAd
LKKLCKLLKKLCKLAGLKKLCKLLKKLCKLA
9IZ6_1_k12
0
-2.4
[0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0]
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s994
P15034
[CH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][=CH1][CH1][=CH0][NH0][Branch1][C][H][CH1][Branch2][Ring1][#Branch1][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH1][Ring1][=C][NH0][Branch1][C][H][CH0][...
NC(=[NH2+])c1ccc2c(c1)NC(c1cccc(-c3ccccc3)c1O)N2
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IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKEASTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK
1GJC_2_k12
1
-8.9
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s124
P00749
[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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SNAMNDIVASTQLPNTIKTITNDLRKLGLKKGMTVIVHSSLSSIGWISGGAVAVVEALMEVITEEGTIIMPTQSSDLSDPKHWSRPPVPEEWWQIIRDNVPAFEPHITPTRAMGKVVECFRTYPNVVRSNHPLGSFAAWGRHAEEITVNQSLSMSLGEESPLRKIYDLDGYILLIGVGYDSNTSVGLSEVRSGACELIKVGAPIIENGERVWKEFVDMDYDSDKFVEIGVEFEQKGTVTMGKIGNAKCRLMKQRDIVDFGTEWFRK
3KZL_2_k12
0
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1567
Q96PN6
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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1XJB_5_k12
0
-2.7
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134823829
P03437
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Cc1ccc(NC(=O)c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)c(C)c1
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5YOV_1_k12
1
-7.5
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90655273
P0A281
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
6FKJ_4_k12
2
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444655
P00760
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
1C5P_1_k12
2
-5.8
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17472
Q01781
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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KMESRIKDISLAEFGLQDMEIAKTDMMGLVELQRKYRDSKPLKGARITGSLHLTIETSVLVETLYELGAEIRWCSCNIYSTQDHAAAALVKKNIATVFAWKNETIEDYWVCLNDAMTWRNPNDKDKICGPNLIVDDGGDATLILHEGVKAEIEYEKYNKIPEYLETELDENGKQLSMDLKCMYKVLKMELLKNPFRWRGMLKDLYGVSEETTTGVLRLKIMESEGKLLLPAINVNDSVTKSKFDNTYGCRQSLLHGLFNGCIQMLAGKKIVVLGYGEVGKGCAQGLSGVGARVIVTEIDPICALQASMEGYQVSVLEDVV...
5TJ9_1_k12
0
-4.5
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3301
P07858
[CH2][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][NH0][Branch1][C][H][H]
NCCN
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1GMY_2_k12
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176
C5D4J5
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3PH1_1_k12
0
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8172
Q5AJ71
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OCCOCCOCCO
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NFPFTLSSESTLQDFLNNNKFFVDSIKHNHGNQIFDLNGQGQSPHTLWIGCSDSRAGDQCLATLPGEIFVHRNIANIVNANDISSQGVIQFAIDVLKVKKIIVCGHTDCGGIWASLSKKKIGGVLDLWLNPVRHIRAANLKLLEEYNQDPKLKAKKLAELNVISSVTALKRHPSASVALKKNEIEVWGMLYDVATGYLSQVEIPQ
6GWU_1_k12
0
-3.4
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753
Q8I5R7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
4CM8_5_k12
0
-3.3
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s672
P21836
[SH0][CH1][Branch1][#Branch1][C@H1][Branch1][C][CH3][CH2][CH3][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch2]
CC[C@@H](C)C1NC=CS1
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LNVEKINGEWFSILLASDKREKIEEHGSMRVFVEHIHVLENSLAFKFHTVIDGECSEIFLVADKTEKAGEYSVMYDGFNTFTILKTDYDNYIMFHLINEKDGKTFQLMELYGRKADLNSDIKEKFVKLCEEHGIIKENIIDLTKTNRCLKAR
3KFF_2_k12
2
-6
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s171
P06436
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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2VDW_1_k12
1
-7.5
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s48
P42330
[NH0][Branch1][C][H][Branch2][Ring1][S][CH2][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][N][H][CH0][=CH1][CH1][=CH0][Branch2][Ring1][C][CH0][Branch1][=C][NH0][Branch1][C][H][CH2][CH2][CH2][CH0][...
NC1NC(=O)c2cc(CNc3ccc(C(=O)NCCCC(=O)O)cc3)ccc2N1
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1ZLY_1_k12
1
-9.2
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444205
Q97RQ6
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6HKZ_1_k12
0
-3.8
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174
P62576
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5RZJ_1_k12
0
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445184
P48607
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4LXR_1_k12
0
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s204
K9N5Q8
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5VYH_1_k12
1
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6422
P27338
[OH0][=CH0][Branch1][Ring1][OH0][H][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0]
O=C(O)C(F)(F)F
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4NHC_1_k12
0
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445184
Q9HTJ1
[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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7EV0_2_k12
0
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4369116
P55245
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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8FGO_2_k12
1
-7.4
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78225628
Q27743
[NH0][Branch1][C][H][Branch1][=N][CH2][CH2][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OS(O)(O)CCNC1CCCCC1
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TFISRFAPDQPRKGADILVEALERQGVETVFAYPGGASMEIHQALTRSSSIRNVLPRHEQGGVFAAEGYARSSGKPGICIATSGPGATNLVSGLADALLDSVPLVAITGQVTRRMIGTDAFQETPIVEVTRSITKHNYLVMDVEDIPRIIEEAFFLATSGRPGPVLVDVPKDIQQQLAIPNWEQAMRLPGYMSRMPKPPEDSHLEQIVRLISESKKPVLYVGGGCLNSSDELGRFVELTGIPVASTLMGLGSYPADDELSLHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGKLEAFASRAKIVHIDIDSAEIGKNK...
7TZZ_3_k12
0
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s1056
870504
[C@@H1][Branch1][C][CH3][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][C@H1][CH0][=Branch1][C][=OH0][OH0][CH0][Branch1][C][CH3][=CH0][Ring1][#Branch1][OH0][CH3][CH2][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCC(=O)[C@@H](C)C[C@H](C)C(=O)[C@H]1C(=O)OC(C)=C1OC
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7PXO_1_k12
1
-8.5
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s234
P0DTD1
[C@@H1][Branch2][Ring1][#C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][CH2][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branc...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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ISSETGEMGILWEFDPIINKWIRLSMKLKVERKPFAEGALREAYHTVSLGVGTDENYPLGTTKLFPPIEMISPISKNNEAMTQLKNGTKFVLKLYKKEQQASRELYFEDVKMQMVCRDWGNKFNQKKPPKKIEFLMSWVVELIDRSPSSNGQPILCSIEPLLVGEFKKNNSNYGAVLTNRSTPQAFSHFTYELSNKQMIVVDIQGVDDLYTDPQIHTPDGKGFGLGNLGKAGINKFITTHKCNAVCALLDLDVKL
3LLA_1_k12
1
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s2
Q9NJP9
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OCCN1CCN(CCS(O)(O)O)CC1
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6WZW_1_k12
0
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135509109
Q6WZB0
[CH2][Branch1][P][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][CH2][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][H]
NC(=[NH2+])NCCCC[C@H](N)C(=O)O
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6DB2_2_k12
1
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753
P03367
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL
3NZC_1_k12
0
-3.5
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753
Q5HI96
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SGLKKMAQPSGCVERCVVRVCYGSTVLNGVWLGDTVTCPRHVIAPSTTVLIDYDHAYSTMRLHNFSVSHNGVFLGVVGVTMHGSVLRIKVSQSNVHTPKHVFKTLKPGDSFNILACYEGIASGVFGVNLRTNFTIKGSFINGACGSPGYNVRNDGTVEFCYLHQIELGSGAHVGSDFTGSVYGNFDDQPSLQVESANLMLSDNVVAFLYAALLNGCRWWLCSTRVNVDGFNEWAMANGYTSVSSVECYSILAAKTGVSVEQLLASIQHLHEGFGGKNILGYSSLCDEFTLAEVVKQMYG
6FV1_2_k12
0
-3.4
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259994
O82413
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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5U3V_1_k12
0
-3.1
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P0AB73
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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Q9I685
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6ZEG_1_k12
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439168
Q59931
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O=C[C@H](O)COP(=O)(O)O
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1QI1_3_k12
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996
Q04957
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
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4Z4D_2_k12
0
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62551
Q7LYW7
[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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5CI5_3_k12
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174
P04150
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5NFT_1_k12
0
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78225628
Q43125
[CH2][Branch1][=N][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
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MNNIRLLNQNDLDSYIELMKFGHHNYEWDRYYLENVSIDRLKTILSNHTDYWNIFGAFEDDELVATCTLKQMNYVGKCHKAILENNFVKNNDEIVNRELINHIIQYAKEQNIETLMIAIASNNISAKVFFSSIGFENLAFEKNASKIGNEYFDENWLIYSTTMNNIRLLNQNDLDSYIELMKFGHHNYEWDRYYLENVSIDRLKTILSNHTDYWNIFGAFEDDELVATCTLKQMNYVGKCHKAILENNFVKNNDEIVNRELINHIIQYAKEQNIETLMIAIASNNISAKVFFSSIGFENLAFEKNASKIGNEYFDENWLI...
3G8W_1_k12
2
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s594
P04830
[OH0][Branch2][Branch2][#Branch2][CH2][CH2][OH0][CH2][CH0][Branch2][#Branch1][P][NH0][CH2][CH2][C@@H1][Branch2][#Branch1][Branch1][NH0][Branch2][=Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][FH0][CH1][=CH0][Branch2][Branch1][=N][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH2][CH0][Branch1][C][CH3][=CH0]...
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7MR5_2_k12
1
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25862032
Q92Z29
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CC(=O)Nc1ccc(CC(N)=O)cc1
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5S5F_1_k12
2
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176
Q47RJ6
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7XTV_2_k12
0
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445184
P20871
[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
EdIwVaMkTaQkSpPdDqTeLaSeVaSaPaGqEaTkVdTkLiSkCiRfAtSnQwNfIqNaKlNfLkAwWkYwQfYdKaPpGpQdSdPtRhLtVaIdFgEsTqYaSdKgIdApAvFdPdApRqFwVgAkShGdSgGtTtEmFiTmLiTiIgNgNrMdQaSlElDsVfAgVwYmYkCmQwQgYdErEdWpPpRtTdFiGyQpGtThKgVyDhIyKdRdTdVfAdAfPwSdVkFdIkFdPwPfSdDpEvQrLvKvSvGqTkAtSkViVkCiLkLtNhNfFgYdPdRpEdAkKdVkQwWkKaVfDvNhAdLtQdSpGdNqSqQd...
EIVMTQSPDTLSVSPGETVTLSCRASQNINKNLAWYQYKPGQSPRLVIFETYSKIAAFPARFVASGSGTEFTLTINNMQSEDVAVYYCQQYEEWPRTFGQGTKVDIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGECVTEHFNMWKNNMVEQMQEDIISLWDQSLKPCVKLTPLCVGSGSCDTSVITQACPKISFEPIPIHYCAPAGFAILKCNDKTFNGKGPCKNVSTVQCTHGIRPVVSTQ...
4JM2_1_k12
0
-4.7
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445184
Q07889
[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
AdAdSkGfVkAwTkNwTaPaTdAvNlDsEqEfYiIwTtPwVkTaIwGqGrTfTiLwNtLaNgFeDkTlGpSaAfDaLaWeVfFeSaTpElLePdAvSvQlQcSpGlHgSgVhYdNyPcSvApTfGwKaEfLpSpGpYkTkWfSkIdSaYdGpDvGgSwSiAwSmGaNgVwFtTfDtSwVmTdVgGrGnVdTiAqHhGrQaAiVyQgAyAtQnQdItSdAvQvFvQsQpDpTsNnNgDgGtLyLqGyLnAfFaSqSvIpNaTgVmQpPpQdStQgTgTgFpFlDvTrVcKqSvSvLaAcQaPsLwFwAkVwAaLdKaHgQr...
AASGVATNTPTANDEEYITPVTIGGTTLNLNFDTGSADLWVFSTELPASQQSGHSVYNPSATGKELSGYTWSISYGDGSSASGNVFTDSVTVGGVTAHGQAVQAAQQISAQFQQDTNNDGLLGLAFSSINTVQPQSQTTFFDTVKSSLAQPLFAVALKHQQPGVYDFGFIDSSKYTGSLTYTGVDNSQGFWSFNVDSYTAGSQSGDGFSGIADTGTTLLLLDDSVVSQYYSQVSGAQQDSNAGGYVFDCSTNLPDFSVSISGYTATVPGSLINYGPSGDGSTCLGGIQSNSGIGFSIFGDIFLKSQYVVFDSDGPQLGFA...
2WEA_2_k12
0
-3.5
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167713139
P67963
[NH0][Branch2][Ring1][Branch2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2][CH2][CH2][NH0][Branch2][Ring1][#Branch1][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H]...
Nc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(O)c(O)c3)CC2)c1
RdAvDlVcAvQvLvTcQvEvLvGhTpAlFvFcQqQaQlQlLnPvAlAlMpAdDpTdFvLvEsHsLvCvLsLdDdIpDpSrEyPfVqAdAaRqSfTfSaIeIeAeTeIaGaPpAqSqRqSaVlEvRsLlKlElMlIvKvAlGgMhNaIeAyReLyNeFpSlHdGdSdHlEvYvHvAvEsSsIlAvNsVnRvEvAsVqEcSvFpAvGvSdPqLlSaYrRhPfVhAaIyAeLyDeTdKnGaPqGvSpGhPdGeLdSdEpQvDlVlRvDsLlRcFsGcVlEvHsGvVhDaIeVyFaAySpFpVdRqKaAlSvDrVvAvAvVsRv...
RADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIG...
7FS8_2_k12
1
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176
P80457
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5U2T_1_k12
0
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174
P31947
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7UEP_1_k12
0
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71728399
Q9UW81
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5A52_1_k12
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679
Q9RLB8
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7H2Z_1_k12
0
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8141
P02945
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
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5H2H_5_k12
0
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176
Q05528
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4HP8_2_k12
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8172
Q6DHI5
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4UHE_2_k12
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8172
P0AEP7
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8BEO_8_k12
0
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92209481
Q3YY33
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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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1ZPR_2_k12
1
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8117
P15379
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
NdQeIkDeLwNeVwTfCwRfYfAqGqVkFiHwVtEdKiNpGpRdYqSqIdSfRpTlErAqAqDlLqClQvAlFqNvSwTgLfPaTdMlDvQsMlKqLnAsLlSvKlGpFdEfTdCqRwYwGaFdIhEvGpNfVtVwItPaRaIdHaPqNdAcInCrAlAnNrHdThGgVtYrItLdVdTdSdNpTdSgHtYtDiThYmCiFgNdAnSpAdPdPrEgEtDgCgTdSdVdTaDdLsPrNrSfFaDaGdPaVyTwIyTwIyVaNyRpDvGgTdRiYhStKdKgGgEdYrRrTpHdQvEvDsId
NQIDLNVTCRYAGVFHVEKNGRYSISRTEAADLCQAFNSTLPTMDQMKLALSKGFETCRYGFIEGNVVIPRIHPNAICAANHTGVYILVTSNTSHYDTYCFNASAPPEEDCTSVTDLPNSFDGPVTITIVNRDGTRYSKKGEYRTHQEDI
5SBX_2_k12
0
-3.8
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753
P0ACK1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
NdPvLlEvAvQvAlWvAvLlLqEqAvVqYdDdPvEvLpGgLgDgVcVvNqLqGqLfIwYdDdLwVdVdEdPfPlReAiYeVtReMgTeLhTqTdPdGdCdPdLpHdDpSpLsGqEvAsVsRqQvAsLvScRpLrPvGrVhEpEyVyEdVyEhVyTdFcEvPpPpWdTdLsAvRsLgShEpKvArRvRvLvLvGpWd
NPLEAQAWALLEAVYDPELGLDVVNLGLIYDLVVEPPRAYVRMTLTTPGCPLHDSLGEAVRQALSRLPGVEEVEVEVTFEPPWTLARLSEKARRLLGW
3CQ3_2_k12
0
-3.6
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12565473
Q6P988
[CH1][=CH1][CH1][=CH0][CH1][=CH1][CH1][=CH0][Branch1][#Branch2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH1][CH0][Ring1][=N][=CH1][Ring1][P]
O=C(O)CCCCc1cccc2ccccc12
DdLwRfLkHdLfLfLpNpTqSqVqTfCfNfDqGsSgPtAfGtYkYtLkKdEaSqRpGpSaRqReWaLeLeFeLeEeGaGdWaYaCaFqNdRdEvNvCvDvSvRcYcDvTpMvRvRqLlMrShScRpDpWpPdRrThRdTaGfTfGfIcLgSaSlQdPcEvEqNfPvYfWpWnNrAhNiMyVmFyIgPrYrCrSqSrDqVlWlSfGfAcSaSgKdSdEpKpNaEnYtAaFrMrGsAvLvIsIvQvEsVvVlRvEvLcLcGvRvGnLnSvGrAhKqVeLyLeLyAeGySfSaAsGrGlTlGnVqLlLfNhVqDqRvVsAqEv...
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHP...
7BM7_2_k12
1
-10.2
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416617
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7UXS_1_k12
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s251
P0ABN4
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s811
P9WNX1
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5SCO_2_k12
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5288834
P80025
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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Q13555
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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2V7O_1_k12
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A0A348HAY2
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6027
P13513
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O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O
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6YYI_3_k12
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Q9UM73
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3H7B_1_k12
0
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447053
P11609
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1ZHN_3_k12
0
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753
907545
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HMSELSEIDSVAGVTIYSVDGEPKSFVYKAGFAIDADGAPNAYAPNNGGTDFTANGGDDQGGDWWGGPVDAEGYPIKQKIFDPFPGYYVSATAHFNPAYSEDSPYRYIDSNSIPFIVLPGNHSNGAKLGDVALVYNEKTGDNCYAIYGNVGPSSKIGEGSVRLAQALKIDDNPKAGGTESRIVVTLVFPGSVGKWETPKRWFSHANQLTKAWGGLSRLKTLSDQL
7TVN_1_k12
0
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753
P76256
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MVETNRHFIDADPYPWPYNGALRPDNTALIIIDMQTDFCGKGGYVDHMGYDLSLVQAPIEPIKRVLAAMRAKGYHIIHTREGHRPDLADLPANKRWRSQRIGAGIGDPGPCGRILTRGEPGWDIIPELYPIEGETIIDAPGKGSFCATDLELVLNQKRIENIILTGITTDVCVSTTMREANDRGYECLLLEDCCGATDYGNHLAAIKMVKMQGGVFGSVSNSAALVEALPVETNRHFIDADPYPWPYNGALRPDNTALIIIDMQTDFCGKGGYVDHMGYDLSLVQAPIEPIKRVLAAMRAKGYHIIHTREGHRPDLADLP...
6AZS_2_k12
0
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5M6E_1_k12
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867
P14273
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5TCF_2_k12
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s74
P39839
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753
Q93F76
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5I2E_1_k12
0
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446996
P01556
[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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TPQNITDLCAEYHNTQIYTLNDKIFSYTESLAGKREMAIITFKNGAIFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN
5ELE_2_k12
0
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8117
P29474
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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LIEPARIEEEELTLTILRGGLGISIAGGKGSTPYKGDDEGIFISRVSEEGPAARAGVRVGDKLLEVNGVALQGAEHHEAVEALRGAGTAVQMRVWRER
6MTV_1_k12
0
-2.7
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125132
Q659L0
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
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GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEEGGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWTGAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSKGPEVREYREKVET...
6YR6_1_k12
0
-4
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50990895
P00734
[CH2][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)[C@@H]1C[C@@]1(C)O
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TPLVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHTSGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWISSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDADYVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPWGAANNVFTNEFYLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQDKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL
2YCG_1_k12
0
-3.6
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101548778
B2V5P9
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7ZP7_2_k12
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221493
B5Y007
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8FHC_1_k12
1
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8200
P02945
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7LKS_2_k12
0
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s37
P06010
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CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CCC=CC(C)=CCC=C(C)CCC=C(C)CCCC(C)C
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3T6D_7_k12
2
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8141
P02945
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
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6GA4_4_k12
0
-3.4
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91234691
P11473
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1S0Z_1_k12
1
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s704
Q9HXE3
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7RDF_3_k12
1
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s79
P45875
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N[C@@H](CCC(=O)[NH+]=C(CS)C(=O)NCC(=O)O)C(=O)O
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2X64_1_k12
2
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s724
P13006
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