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
444205
P31614
[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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4MA1_5_k12
0
-4.3
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8117
Q5XC60
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4NEK_1_k12
0
-3.4
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3385
P9WPQ5
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O=c1[nH]cc(F)c(=O)[nH]1
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1UPF_1_k12
0
-4.7
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176
558546
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5VN2_1_k12
0
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s219
P87630
[CH1][Branch1][P][NH0][CH2][C@@H1][Branch1][C][CH3][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][CH2][Ring1][#Branch2][CH0][=CH0][Branch1][#C][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Ring2][Ring1][=Branch2][H]
C[C@@H]1CN(C2NCNc3[nH]c4ccccc4c32)C[C@@H](CO)O1
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5SP3_1_k12
1
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449535
P00361
[C@][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring2][CH2][CH1][=CH2][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]
C=CC[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1
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4SLI_1_k12
2
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174
Q46339
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NNQYVLSLACQDAPGIVSEVSTFLFNNGANIVEAEQFNDEDSSKFFMRVSVEIPVAGVNDFNSAFGKVVEKYNAEWWFRPRTDRKKVVIMVSKFDHCLGDLLYRHRLGELDMEVVGIISNHPREALSVSLVGDIPFHYLPVTPATKAAQESQIKNIVTQSQADLIVLARYMQILSDDLSAFLSGRCINIHHSFLPGFKGAKPYHQAHTRGVKLIGATAHFVTALDEGPIIAQDVEHVSHRDSAEDLVRKGRDIERRVLSRAVLLFLEDRLIVNGERTVVFADNNQYVLSLACQDAPGIVSEVSTFLFNNGANIVEAEQFN...
3NRB_3_k12
0
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753
P27037
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5AL2_1_k12
0
-3.9
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8200
Q63117
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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s646
O93740
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CCC1=C(C(=O)N(CC)CC)SNN1
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7FPE_1_k12
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445395
P17117
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8AJX_3_k12
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168300910
Q8TUB8
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O=C(O)Cc1cccc(-c2ccc(Cl)cc2Oc2ccccc2)c1
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7G0J_1_k12
1
-9.3
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753
P0ACP9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2J1Q_1_k12
0
-3.5
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178
P00374
[NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][Branch1][C][H][H]
CC(N)=O
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5D6L_7_k12
0
-2.1
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s32
Q01336
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NC(=S)C1CCC(C2C=CC=CN2)S1
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5QGR_1_k12
2
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s19
A0A0K2VM55
[C@@H1][Branch2][Ring2][Ring1][CH2][NH0][Branch2][Ring1][#Branch1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=CH0][Branch1][=Branch1][OH0][CH2][OH0][Ring1][Branch1][CH1][=CH1][Ring1][=Branch2][CH2][C@@H1][Branch1][C][CH3][CH2][CH3][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][#Branch1][NH0][Branch2][R...
CC[C@H](C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
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3O9C_1_k12
1
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8172
P24133
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8T32_1_k12
0
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5817
B7N7Q5
[ClH0][CH0][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Ring1][#Branch2][ClH0]
O=C(O)c1ccc(Cl)c(Cl)c1
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MQTVNEMLRRAATRAPDHCALAVPARGLRLTHAELRARVEAVAARLHADGLRPQQRVAVVAPNSADVVIAILALHRLGAVPALLNPRLKSAELAELIKRGEMTAAVIAVQVADAIFQSGSGARIIFLGDLVRDGEPYSYGPPIEDPQREPAQPAFIFYTSTGLPKAAIIPQRAAESRVLFMSTQVGLRHGRHNVVLGLMPLYHVVGFFAVLVAALALDGTYVVVEEFRPVDALQLVQQEQVTSLFATPTHLDALAAAAAHAGSSLKLDSLRHVTFAGATMPDAVLETVHQHLPGEKVNGYGTTEAMNSLYMRQPKTGTEM...
2QVY_1_k12
2
-5.5
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8172
P15460
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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EDVTAWRLFIADHDKPVVNVIDALDGDKLATFNVKGPANLSRSESGATIFAIQGSAGVVSTIASGIAFHDHGDHADIDIDAPKLLPLELTGKKPGHFVERQGKIAQWFDGEDSAQILGESAVLKGQKNITKVNVVAPHHGVAVPYDNYAVVSIPNPDDASKRPVGARVVDLQGKKVGDDALCPGLHGSAGSGDTFALSCETGLLLITQKNAAPVIRHLPYAKTLPEGSTSTLIGGKGMQYFIGNYGPDRIILVDPTESDSFRLIQLPTRRVHFVVDPVRAKFAYVFTEDGKLNQIDVLKGEISQSVRVTDPYSMDGHWND...
6CMK_3_k12
0
-3.6
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5287535
P09211
[CH2][Branch2][Ring2][Ring1][CH2][CH2][CH2][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][N][C@H1][Branch2][Ring1][=Branch2][CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][C@@H1][Branch1]...
CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1
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1RWV_1_k12
2
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445318
Q16539
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3HV4_1_k12
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753
Q99289
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2QEB_2_k12
0
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s324
Q5SK82
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5BYJ_1_k12
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439352
Q7M537
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4B8R_3_k12
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122325
Q01782
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2B50_2_k12
2
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s93
P39050
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5LQ9_1_k12
1
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679
Q02293
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4GTP_1_k12
0
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753
O28126
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6RN6_3_k12
0
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s113
P00388
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3ES9_1_k12
1
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s59
Q643C8
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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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VSEAQARRAVADIFNSTLASSAIGAAWELGALDELRENGKLDVSDFAVRHDLHEPAVVGMFTALASVGIVRREGATVVVGPYFDEANHHRSLFHWLNQGSGELFRRMPQVLPNENRTGKFYQLDAGAISYACREISERYFDPAFWAAVDGLGYTPTTVADLGSGSGERLIQIARRFPGVRGLGVDIADGAIAMAEKEVAAKGFGDQISFVRGDARTIDQVSARGEFAEVDLLTCFMMGHAFWPRENCVQTLRKLRAAFPNVRRFLLGDATRTVGIPDRELPVFTLGFEFGHDMMGEYLPTLDEWDGVFEEGGWRCVKKHA...
4M73_1_k12
1
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174073
P50225
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O=C(O)c1ccc(C(=O)OCCO)cc1
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SNPYQRGPNPTRSALTADGPFSVATYTVSRLSVSGFGGGVIYYPTGTSLTFGGIAMSPGYTADASSLAWLGRRLASHGFVVLVINTNSRFDGPDSRASQLSAALNYLRTSSPSAVRARLDANRLAVAGHAMGGGGTLRIAEQNPSLKAAVPLTPWHTDKTFNTSVPVLIVGAEADTVAPVSQHAIPFYQNLPSTTPKVYVELCNASHIAPNSNNAAISVYTISWMKLWVDNDTRYRQFLCNVNDPALCDFRTNNRHCQ
7VVE_2_k12
2
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s587
Q8DIQ1
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CN(C)CCCNC1NC2=CC=C(c3ccccc3)CC2=C(NCC2CCNCC2)N1
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SIPGRRELLRKFQVDVKLDPATAHPSLLLTADLRSVQDGEDVPNNPERFDTWPCILGLQSFSSGRHYWEVLVGEGAEWGLGVCQDTLPRKGETTPSPENGVWALWLLKGNEYMVLASPSVPLLQLESPRCIGIFLDYEAGEISFYNVTDGSYIYTFNQLFSGLLRPYFFICDATPLILPPT
8PD6_2_k12
2
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1001
O28538
[CH1][=CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][CH1][=CH1][CH1][=CH1][Ring1][O]
NCCc1ccccc1
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1UTO_2_k12
0
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1567
P00517
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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148L_4_k12
0
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s626
O14965
[C@@H1][Branch2][Ring2][C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][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][=Branch...
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6VPH_1_k12
1
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243
Q9SZU7
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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5DNV_2_k12
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753
Q16539
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6S71_1_k12
0
-3.1
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s704
P29473
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CC1=CC2=CC(N1)C1=CNN(C)C1OCCC[C@@H](C)CN1c3cc(CN4CCN(C)CC4)ccc3N[C@H]1NC2=O
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QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDESPTDSNFYRALMDEEDM
7KY0_1_k12
1
-12.7
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753
P14489
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIPF
6I5D_2_k12
0
-4
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137551963
G3XAP7
[NH0][Branch1][#C][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH3][CH1][=CH0][Branch1][=N][CH2][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch2][Ring1][#C][NH0][Branch1][C][H][CH0][=Branch1][C][=SH0][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][NH0]...
CC(C)NC(=O)Cn1cc(CN2CCN(C)CC2)c2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21
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DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLRVGNIMAVMATAMYLQMEHVVDTCRKFIKASDSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLRVGNIMAVMATAMYLQMEHVVDTCRKFIKAS
6CQ1_1_k12
1
-7.3
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7479
P0DOX8
[CH1][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=CH1][CH1][=CH0][Ring1][=Branch2][CH1][=OH0]
CN(C)c1ccc(C=O)cc1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpThTdTiLaNiGwLgWaLaDfDqTkVtYkCfPfRlHcVrIlCdTdApEvDcMfLaNpPhNdYsEvDvLsLpIvRpKdSdNqHvSsFmLwViQdAdGdNpVdQtLwRgVfIdGdHwSdMdQqNaCgLmLiRiLtKgVtDpTgStNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQdTkFwSkVwLqAfCaYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlHrTwItKqGdSdFhLdNpGrSrCqGqStVwGtFwNdIdDdYvDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ
2V6N_2_k12
0
-4.3
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753
O60885
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FU9_1_k12
0
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8134
P0C0Y9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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3CN9_1_k12
0
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77775
P22895
[CH2][Branch1][Ring1][CH1][=OH0][SH0][H]
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2F32_2_k12
0
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s163
P08709
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CC1=C(c2cc3c([nH]2)C=CNC3)C(O)N(c2cccc(CNC(=O)Nc3ccccc3)c2)N1
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IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
5PB4_1_k12
1
-10.2
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s632
P29476
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][C@@H1][NH0][Branch1][C][H][C@@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][CH2][NH0][Branch1][C][H][C@@H1][Ring2][Ring1][=Branch2][Ring1][#C]
C[C@H](O)[C@H](O)[C@H]1CN[C@H]2NC(N)NC(=O)[C@@H]2N1
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3HSN_3_k12
1
-7.6
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753
P97438
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPGNEVTLLDSRSVQGELGWIASPLEGGWEEVSIMDEKNTPIRTYQVCNVMEPSQNNWLRTDWITREGAQRVYIEIKFTLRDCNSLPGVMGTCKETFNLYYYESDNDKERFIRENQFVKIDTIAADESFTQVDIGDRIMKLNTEIRDVGPLSKKGFYLAFQDVGACIALVSVRVFYKKA
5JR2_2_k12
0
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246983
Q16850
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6UEZ_1_k12
1
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s697
P29476
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6PCW_1_k12
1
-8.5
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8200
Q99835
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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GTADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLSGQCEVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRLGEPTSNETLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPGKTSYFHLLTWSLPFVLTVAILAVAQVDGDSVSGICFVGYKNYRYRAGF...
4JKV_6_k12
0
-2.7
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284
P27708
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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KLVRLPGLIDVHVHLREPGGTHKEDFASGTAAALAGGITMVCAMPNTRPPIIDAPALALAQKLAEAGARCDFALFLGASSENAGTLGTVAGSAAGLKLYLNETFSELRLDSVVQWMEHFETWPSHLPIVAHAEQQTVAAVLMVAQLTQRSVHICHVARKEEILLIKAAKARGLPVTCEVAPHHLFLSHDDLERLGPGKGEVRPELGSRQDVEALWENMAVIDCFASDHAPHTLEEKCGSRPPPGFPGLETMLPLLLTAVSEGRLSLDDLLQRLHHNPRRIFHLPPQEDTYVEVDLEHEWTIPSHMPFSKAHWTPFEGQKV...
4C6C_1_k12
0
-2.1
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157010397
P42556
[NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][C@@H1][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][C@H1][Branch2][Ring1][#C][CH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH2][NH0][Branch1]...
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CN)C[C@@H]1CCNC1=O)C2(C)C
SdGaFdRdKfMdAaFaPdScGvKlVqElGlCfMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLqNpPhNdYsEvDvLsLvIvRpKdSdNqHvNrFiLfViQdAdGdNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIaDdYfDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMEFPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
8H5F_1_k12
1
-8.9
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284
O00560
[CH1][=Branch1][C][=OH0][OH0][H]
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4OG4_3_k12
0
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174
P00396
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5ZCO_2_k12
0
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1567
P55097
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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8S79_3_k12
0
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702
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[CH2][Branch1][C][CH3][OH0][H]
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6ARE_1_k12
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Q9WYT0
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
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4KX5_2_k12
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176
Q24498
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3S4T_1_k12
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679
Q00972
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6HK3_2_k12
0
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447053
P19999
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4KMB_1_k12
0
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753
Q9KI21
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEEQGLMQFT...
5SF0_2_k12
0
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s709
Q05098
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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RNEMHLQFSARSENESFARVTVAAFVAQLDPTMDELTEIKTVVSEAVTNAIIHGYNNDPNGIVSISVIIEDGVVHLTVRDEGVGIPDIEEARQPLFTTKPELERSGMGFTIMENFMDEVIVESEVNKGTTVYLKKHSLAIDLEVKQDVLIVRLSGELDHHTAEELREQVTDVLENRAIRHIVLNLGQLTFMDSSGLGVILGRYKQIKNVGGQMVVCAVSPAVKRLFDMSGLFKIIRVEADEQFALQALGV
1THN_1_k12
1
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78225875
P0C0Y9
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OS(O)(O)O[C@H]1[C@H](OS(O)(O)O)[C@H](OS(O)(O)O)[C@@H](OS(O)(O)O)[C@H](OS(O)(O)O)[C@H]1OS(O)(O)O
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ELKLESVVIVSRHGVRAPTKATQLMQDVTPDAWPTWPVKLGWLTPRGGELIAYLGHYQRQRLVADGLLAKKGCPQSGQVAIIADVDERTRKTGEAFAAGLAPDCAITVHTQADTSSPDPLFNPLKTGVCQLDNANVTDAILSRAGGSIADFTGHRQTAFRELERVLNFPQSNLCLKREKQDESCSLTQALPSELKVSADNVSLTGAVSLASMLTEIFLLQQAQGMPEPGWGRITDSHQWNTLLSLHNAQFYLLQRTPEVARSRATPLLDLIKTALTPHPPQKQAYGVTLPTSVLFIAGHATNLANLGGALELNWTLPGQP...
7Z2T_2_k12
2
-7
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8117
Q6ZJ05
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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RRDKLIIDTDPGIDDSMTILMAFRAPSVEIIGLTTIFGNVDTKGATRNALLLCERAGCPEVPVAEGSHEPLKGGKPRVADFVHGSDGIGNLFLPAPSAKKVEESAADFLINKVSEFPGEVSVLALGPLTNVALAIKRDPSFASKVKKIVVLGGAFFAAGNVNPAAEANIHGDPEAADIVFTSGADIVVVGINITTQVCLTDEDLLELRNSKGKHAAFLYEMCKFYRDWHAKSDGFHGIFLHDPVSFTAVLHPEYFTFKKGVVRVETQGICTGHTLMDQGLKKWNSENPWSGYKPISVAWTVDVPKVISFIKKLLMAP
6ZK4_3_k12
0
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1567
P28482
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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2QOB_1_k12
0
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174
Q96PH1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5NQ2_1_k12
0
-2.4
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s48
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5288834
P27756
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177120
P07954
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7LUB_1_k12
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445318
Q5T0W9
[C@@H1][Branch1][#Branch2][OH0][CH2][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][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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AKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIRDKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICEQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIP...
1LRT_3_k12
0
-4.2
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s729
Q65900
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][CH1][=CH0][Ring1][Branch2][C@@H1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][OH0][Ring1][#Branch1]
COc1ccccc1[C@@H]1NNCO1
SdGaAwIdYfVaGfNqYkRtVkVfNqRlHlLpAdTdHvNqDqWvAvNqLwVdWdEdDdSpSlRlDsLiLtViSgSgThTpAdQhGdCdDfTdIeAaRqCdDqCdQqTwGwVwYwYqCaSpSvRvRrKdHiYgPiVwSgFkSdKfPwSaLfIdFfVaEdAdSdEpYrYgPhAtRdYtQrSgHgLkMiLkAtVfGaHdShEdPqGvDqCfGhGiIfLtRaCdQpHrGtVtVfGfItVfSdThGdGdNpGrLmVtGmFtArDgVdRnDvLvLpWcLsDhEdEd
SGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDEE
7H3V_2_k12
2
-6.3
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174
Q9UIC8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdKpVfSkVkLkIkTkVkTkGdVfDdQdPpGcVpTvAvTqLqFvEvVlLvSvRvHaGqVkEdLwLlNdVwEdQwVdVaIdRpHrRiLiTiLiGmVtLmViCdCgPdApDvVpAvDvGdPcAsLsRvHvDsVnEqAcAsIrRvKvVvGpLiDgVmSdImEdRtSdDrDvVdPdIrIdRdEdPfSfTfHkTkIkFkVkLkGaRpPaIqTdApAvAlFvGvAqVlAvRvElVcAvAvLqGvVkNaIfDpLdIkRdGwVqSeDpYpPpViItGmLmEmLtRrViShVgPdPpGpAcDvGvAvLsRvTvAsLnNvRvVsScSvEv...
PKVSVLITVTGVDQPGVTATLFEVLSRHGVELLNVEQVVIRHRLTLGVLVCCPADVADGPALRHDVEAAIRKVGLDVSIERSDDVPIIREPSTHTIFVLGRPITAAAFGAVAREVAALGVNIDLIRGVSDYPVIGLELRVSVPPGADGALRTALNRVSSEEHVDVAVEDYTLERRAKRLIVFDVDSTLVQGEVIEMLAAKAGAEGQVAAITDAAMRGELDFAQSLQQRVATLAGLPATVIDEVAGQLELMPGARTTLRTLRRLGYACGVVSGGFRRIIEPLAEELMLDYVAANELEIVDGTLTGRVVGPIIDRAGKATAL...
5JLR_1_k12
0
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444205
P05656
[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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5FIX_2_k12
0
-4.7
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s755
P25321
[NH0][Branch1][C][H][Branch1][P][CH0][Branch1][=Branch2][N@+1][Branch1][C][H][Branch1][C][H][H][=N+1][Branch1][C][H][H][OH0][CH3]
CONC(=[NH2+])[NH3+]
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5N3K_3_k12
0
-3.7
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753
P52045
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5D3D_1_k12
0
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174
P24941
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7SA0_2_k12
0
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25632809
P00782
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7BL7_2_k12
1
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753
P05091
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DOL_2_k12
0
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6409
O95786
[C@][Branch1][C][FH0][Branch1][C][FH0][Branch1][C][FH0][CH2][OH0][H]
OCC(F)(F)F
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5F9F_1_k12
0
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444205
P05024
[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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7DDH_3_k12
0
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90655273
P00338
[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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NLFNVEDYRKLAQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPPFLTLKNFEGIDLGKMDKANLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVD...
3GIY_1_k12
0
-4
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s113
Q3SZ25
[CH1][=CH0][Branch2][Ring2][Ring1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@H1][Branch1][#Branch2][CH2][NH0][CH2][CH1][=CH1][NH0][Ring1][Branch1][H][OH0][H][CH1][=CH0][Branch1][=N][NH0][Branch1][C][CH3][S@][Branch1][C][CH3][=Branch1][...
C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN2CC=CN2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
RdGpSpFlVvElMqVwDfNqLwRwGwKfSqGnQqGaYiYwVgEwMkTwVwGaSpPpPtQdTiLfNtIaLgVeDkTlGqSaSfNaFwAeVfGaAaAePdHdPvFqLaHpRdYtYdQpRvQvLpSgSpTfYkRaDfLpRaKdGkVwYkVaPdYdTpQfGwAiWfAiGfEgLkGiTwDtLwVmSdIgPvHsGaPdNpVdTiVfRtAaNiIyAgAhItThEgSiDtKrFpFdIdNrGrSgNrWgEgGiIyLqGhLnAaYaAlEcIrAhRpPpDhDsSvLrEgPgFpFlDnSrLvVvKvQpTdHvVqPaNsLkFwSwLwQaLaCf...
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVESQDDCYKFAISQSSTGT...
3UQU_1_k12
1
-12.4
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s70
Q05581
[NH0][Branch2][Ring1][#Branch1][CH0][=CH1][C@@H1][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][Branch1][C][H][CH2][NH0][Ring1][O][H][Branch1][C][H][H]
NC1=C[C@@H](C(F)(F)F)NCN1
NdVdMqVwEaPaHdRpHaEaGqVwFiIpCnDvAfLiVkTgKwNqLlVqPpGpEdSdVqYpGpEwKdRkVdSwIdSdEdGpDpDdKiItEmYiRtAtWqNdPvFlRvSdKvLvAvAlAvIvLvGvGpVdDdQdIdHlIlKaPaGlAfKeVeLeYeLaGaAcAfSlGpTnTvVvSsHsVsSlDrIgVnGdPpDnGyLaVyYeArVeEhFqSdHpRvSsGlRvDsLvIvNvLvAcKvKrRrTvNrIyIdPyVhIrEdDdAlRqHcPcHvKvYpRlMvLvIaAaMaVgDqVeIyFeAyDdVnAlQaPlDcQvTlRvIsVvAlLv...
NVMVEPHRHEGVFICDALVTKNLVPGESVYGEKRVSISEGDDKIEYRAWNPFRSKLAAAILGGVDQIHIKPGAKVLYLGAASGTTVSHVSDIVGPDGLVYAVEFSHRSGRDLINLAKKRTNIIPVIEDARHPHKYRMLIAMVDVIFADVAQPDQTRIVALNAHTFLRNGGHFVISIKANCIDSTASAEAVFASEVKKMQQENMKPQEQLTLEPYERDHAVVVGVYRPPP
7SEA_2_k12
2
-6
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679
Q31U29
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5S39_2_k12
0
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62551
Q9UBC3
[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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PFKPLVTAGIESLLNTFLYRSPALKTARSRLLGKVLRVEVKGFSTSLILVFSERQVDVLGEWAGDADCTVIAYASVLPKLRDRQQLTALIRSGELEVQGDIQVVQNFVALADLAEPFKPLVTAGIESLLNTFLYRSPALKTARSRLLGKVLRVEVKGFSTSLILVFSERQVDVLGEWAGDADCTVIAYASVLPKLRDRQQLTALIRSGELEVQGDIQVVQNFVALADLA
6H6P_1_k12
0
-3
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753
D1A7C3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVQLVESGAEVKKPGESLKISCKGSGYTFTRYWIGWVRQMPGKGLEWMGIIYPGDSDTRYSPSFQGHVTISADKSISTAYLQWNSLKASDTAMYYCARLPQYCSNGVCQRWFDPWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSEIVLTQSPSSVSASVGDRVTITCRASQGISSWLAWYQQKPGKAPKLLIYAASSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQGNS...
7RAQ_1_k12
0
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4369116
P29475
[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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6NGI_2_k12
1
-7.7
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445318
O28846
[C@@H1][Branch1][#Branch2][OH0][CH2][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][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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TMTLAKRFTAEVVGTFILVFFGPGAAVITLMIANGADKPNEFNIGIGALGGLGDWFAIGMAFALAIAAVIYSLGRISGAHINPAVTIALWSIGRFPGREVVPYIVAQFIGAALGSLLFLACVGPAAATVGGLGATAPFPGIGYGQAILTEAIGTFLLMLVIMGVAVDERAPPGFAGLVIGLTVGGIITTIGNITGSSLNPARTFGPYLGDSLMGINLWQYFPIYVIGPIVGAVAAAWLYNYLAKTMTLAKRFTAEVVGTFILVFFGPGAAVITLMIANGADKPNEFNIGIGALGGLGDWFAIGMAFALAIAAVIYSLGRI...
3NE2_1_k12
2
-5.1
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284
Q9UBN7
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5KH9_1_k12
0
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s648
A0A2I1C3T5
[CH1][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=Branch1][P][=CH1][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][OH0][CH2][OH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][=Branch2][H]
O=C1NC(Nc2ccccc2)NC1=Cc1ccc2c(c1)OCO2
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RSVEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECLDHARGKSQVALKIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSDWFNFHGHMCIAFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHENQLTHTDLKPENILFVNSEFETLYNEHKSCEEKSVKNTSIRVADFGSATFDHEHHTTIVATRHYRPPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTHENREHLVMMEKILGPIPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKENCKPLKSYMLQDSLEHVQLFDLMRRML...
3RAW_1_k12
1
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439709
P49040
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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3S27_2_k12
2
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s97
O52792
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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KAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSPNVTKTLRFKQWNGKERSIYFQPPSFYVSAQDLPHIENGGVAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQARSNIWVAGDAACFYDIKLG...
8D3K_1_k12
1
-13.8
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445184
P06239
[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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4DWC_2_k12
0
-2.7
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174
O96017
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MSVYPKALRDEYIMSKTLGSEVKLAFERKTCKKVAIKIISKNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
4BDA_1_k12
0
-3.1
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17472
842259
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OCCOCCOCCOCCOCCOCCO
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5AMC_3_k12
0
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s95
P47811
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CC=CCC=CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC=CCCC=CCC)CO[P@@](=O)(O)OCCN
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4YSZ_2_k12
1
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s591
P49137
[OH0][C@][Branch1][C][CH3][Branch2][Ring2][P][NH0][CH0][=CH0][Branch2][Ring2][Ring2][CH0][=CH0][CH0][=Branch2][Ring1][Ring1][=CH0][CH1][CH1][=CH1][CH1][=CH1][CH0][Ring1][=Branch1][=NH0][CH0][Ring1][=Branch2][=CH0][Ring1][S][Ring1][=N][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][Ring1][P][CH1][=CH1][CH1][=CH1][Ring...
CN[C@@H]1CCO[C@](C)(n2c3ccccc3c3c4c(c5c(c32)N=C2C=CC=CC25)C(=O)NC4)[C@@H]1OC
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QFPQFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTPYYVAPEVLGPEKYDKSCDMWSLGVIMYILLCGYPPFYSNHGLAISPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKERWEDVKEEMTSA
2PZY_2_k12
1
-8.5
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s117
P0A2U4
[OH0][=CH0][Branch2][Ring1][P][NH0][Branch1][=Branch2][CH2][CH0][=CH1][SH0][CH1][=CH1][Ring1][Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][CH0][=CH1][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch1][H][CH1][=CH1][Ring1][=N][CH2][NH0][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][N...
O=C(CN1NNc2ccccc21)N(Cc1ccsc1)c1ccc(C2=CNCN2)cc1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFSGFRKMAFPSGKVEG...
7LMF_1_k12
1
-8.4
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887
P09874
[CH3][OH0][H]
CO
GdHpMdGdNpAvAvAvAvKvKvGvSvEvQvEvSvVvKvEvFvLlAvKvAqKlEvEqFlLvKvKcWlEvSpPpSdQaNdTpAdQdLdDvHqFwDdRfIdKaTwLfGaTaGfSpFqGfRtVwMtLwViKaHrKnEvTpGrNaHiYwAiMkKtIkLhDfKvQvKsVcVvKvLvKvQlIlEvHlTvLlNvEqKrRsInLqQrArVhNdFaPpFqLaVwKhLfEpFhSwFyKaDaNqStNiLtYmMgVtMtEhYdVaPqGqGaEfMqFlSlHvLlRlRvIvGqRaFdSaElPvHqAlRlFlYqAlAlQvIlVlLvTvFlEvYnLq...
GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPK...
5LCQ_3_k12
0
-1.6
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s748
P56817
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CC(=CC(=O)O)CCC[C@H](C)CCC1=C(C)CCCC1(C)C
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3FC6_1_k12
1
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