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
Q7SGY1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DKIMTKMKNKSVINIDDVDDEELLAILYTSKQFEKILKNNEDSKYLENKVFCSVFLEPSTRTRCSFDAAILKLGSKVLNITDMNSTSFYKGETVEDAFKILSTYVDGIIYRDPSKKNVDIAVSSSSKPIINAGNGTGEHPTQSLLDFYTIHNYFPFILDRNINKKLNIAFVGDLKNGRTVHSLSKLLSRYNVSFNFVSCKSLNIPKDIVNTITYNLKKNNFYSDDSIKYFDNLEEGLEDVHIIYMTRIQKERNAFILSNKTLENTRDDTKILHPLPRVNEIKVEVDSNPKSVYFTQAENGLYVRMALLYLIFSSTSHPQF
7ZID_2_k12
0
-3.4
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s270
P24941
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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2YJ4_1_k12
1
-10.7
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s1067
P58154
[NH0][Branch1][C][H][C@@H1][Branch1][=N][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH1][Ring1][Branch2][CH1][=CH0][Branch2][Ring1][N][NH0][Branch1][=N][CH2][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][CH2][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H...
COc1ccccc1[C@H]1C=C(N(CC2C=CC=CN2)CC2C=CC=CN2)NC(N)N1
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DDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPS...
5J5H_1_k12
1
-10.5
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s620
P00651
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7M9P_1_k12
1
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14925
P55245
[C@@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(CC(=O)O)C(=O)O
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5ACN_1_k12
2
-5.6
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s724
P24941
[NH0][Branch1][C][H][CH1][Branch2][Ring1][O][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][N][NH0][Branch1][C][H][CH1][CH0][=Branch1][#C][=CH0][Ring2][Ring1][=Branch1][OH0][CH2][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH...
NS(=O)(=O)c1ccc(NC2NC(OCC3CCCCC3)=C3NCNC3N2)cc1
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2IW9_2_k12
1
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171548
P9WPC3
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][C@H1][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][SH0][CH2][C@H1][Ring2][Ring1][Ring1][Ring1][=N]
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
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AAEAGITGTWYNQLCSTFIVTAGADGALTGTYESCVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVK
6VJL_1_k12
1
-7.2
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13387
P0DOX8
[CH3][NH0][CH2][CH2][CH2][CH0][Ring1][Branch1][=OH0]
CN1CCCC1=O
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SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR
4QSS_3_k12
0
-4.3
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174
P19926
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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QTVPEGYQLQQVLMMSRDNLRAPLAVLEQSTPNKWPEWDVPGGQLTTKGGVLEVYMGHYMREWLAEQGMVKSGECPPPYTVYAYANSLQRTVATAQFFITGAFPGCDIPVHHQEKMGTMDPTFNPVITDDSAAFSEQAVAAMEKELSKLQLTDSYQLLEKIVNYKDSPACKEKQQCSLVDGKNTFSAKYQQEPGVSGPLKVGNSLVDAFTLQYYEGFPMDQVAWGEIKSDQQWKVLSKLKNGYQDSLFTSPEVARNVAKPLVSYIDKALVTDRTAPKITVLVGHDSNIASLLTALDFKPYQLHDQNERTPIGGKIVFQRW...
6RMR_2_k12
0
-2.9
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439730
O76064
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4GJI_1_k12
0
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s891
P0DOX7
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4WVL_2_k12
1
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753
P01767
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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71786185
P0DTC1
[CH0][=Branch1][C][=OH0][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH0][Ring1][=Branch1][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Ring1][=N][CH3]
Cn1c(=O)c2c[nH]cc2n(C)c1=O
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7KRI_1_k12
0
-4.4
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5246742
P82995
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][=CH1][CH2][NH0][Ring1][#Branch2][H]
NC1NC=CCN1
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VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE
2JJC_1_k12
0
-4.5
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s551
P00740
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C[C@@H](O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@@H](N)CCC(=O)O
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5JBB_2_k12
2
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s59
Q4R5B6
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1T2F_1_k12
1
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s623
P08819
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CC1NC=C(COP(=O)(O)O)C(CNCC(=O)O)=C1O
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2BWP_1_k12
1
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447053
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6JJP_3_k12
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5I9N_2_k12
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174
P04587
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3WA5_1_k12
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90655273
Q6P9V9
[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...
5S4P_2_k12
0
-4.8
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s224
P12581
[C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][#C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH...
NC1=C2NCN([C@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4OCC[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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PQETLNGGITDMLTELANFEKNVSQAIHKYNAYRKAASVIAKYPHKIKSGAEAKKLPGVGTKIAEKIDEFLATGKLRKLEKIRQDDTSSSINFLTRVSGIGPSAARKFVDEGIKTLEDLRKNEDKLNHHQRIGLKYFGDFEKRIPREEMLQMQDIVLNEVKKVDSEYIATVCGSFRRGAESSGDMDVLLTHPSFTSESPKLLHQVVEQLQKVHFITDTLSKGETKFMGVCQLPSKNDEKEYPHRRIDIRLIPKDQYYCGVLYFTGSDIFNKNMRAHALEKGFTINEYTIRPLGVTGVAGEPLPVDSEKDIFDYIQWKYRE...
4O9M_1_k12
2
-6
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679
Q57664
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDqMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQqAaGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GBW_2_k12
0
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8OTN_1_k12
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444205
P97438
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6MIV_2_k12
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s663
P0ABE7
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1K39_1_k12
1
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753
P14639
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5NSC_6_k12
0
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8117
P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7B4G_2_k12
0
-2.6
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448931
P0C0Y9
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O[C@H]1[C@@H]2OC[C@H](O[C@H]1O)[C@H]2O
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4U6D_2_k12
2
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s264
P02594
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NC(=O)C1=CC=CN([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C1
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1NUS_1_k12
1
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s721
Q76LV2
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C[C@@H](SC1NC2C(=CNN2C)C(=O)N1c1ccccc1)c1cccc(O)c1
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7JWT_1_k12
1
-9.8
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2A06_3_k12
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174
P28845
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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1VLP_1_k12
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s461
P0C0Y9
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2HHK_4_k12
1
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444205
P9WNX1
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4P44_1_k12
0
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83246
Q5FAC0
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CO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O
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6RG2_2_k12
2
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5324484
K9N7C7
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C[C@@H]1C[C@H](O)[C@@H](O)CO1
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1DTU_2_k12
0
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5UMU_2_k12
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595656
Q6YMS4
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4CTJ_1_k12
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81462
Q7SIA8
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OCCN(CCO)C(CO)(CO)CO
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6GDX_1_k12
0
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8200
P26987
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6AWZ_1_k12
0
-3
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174
P16330
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3H1Y_1_k12
0
-2.7
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176
P49058
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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RLRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNQPKICFLERQKQFAWHSGMLVPGSKAQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVDFFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPALLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATNYSVVRLELIEEIYNDMYLQRVKNPDETQWQHRIL...
7JVL_1_k12
0
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s200
P0DOX7
[C@@H1][Branch2][Ring1][C][NH0][Branch1][Ring1][CH1][=OH0][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][Branch2][Ring1][N][CH0][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch2][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch1][CH...
CC(C)(C)NC(O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(Cl)cc1
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ASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
3TJ2_1_k12
2
-7
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440733
Q00719
[CH1][=CH0][Branch1][Branch1][CH1][=CH1][CH1][=OH0][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][N]
O=CC=Cc1ccc(O)cc1
MdEpHpVdAdFdGpSdEpDpIvElNvTvLcApKvMpDdDqGvQrLqDqGpLdApFwGwAkIwQkLaDfGlDqGqNaItLqQhYtNyApArEnGcDvIqTfGvRdDdPtKvQvVrIhGrKpNrFcFcKpDpVpAqPvCvTqDvSdPcEvFhYvGvKlFsKnEvGcVlAvSvGvNwLdNwTdMkFdEwYdTwFgDdYdQvMdTdPtTfKiVwKiVwHtMkKgKaAhLdSdGdDgSmYiWmViFiViKdRgVd
MEHVAFGSEDIENTLAKMDDGQLDGLAFGAIQLDGDGNILQYNAAEGDITGRDPKQVIGKNFFKDVAPCTDSPEFYGKFKEGVASGNLNTMFEYTFDYQMTPTKVKVHMKKALSGDSYWVFVKRV
1NWZ_1_k12
0
-3.8
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446996
Q9WCE1
[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
DdTdIdCdIdGdYdHdAfNdNdSfTlDdTfVdDqTdVpLvEgKgNtVfTtVfTpHdSwVdNfLqLaEfDeNdHfNpGqKaLfCeKdLaNpGpIhArPaLaQeLqGeKlCaNdVvAqGqWlLqLqGaNqPlEvCrDpLvLsLqTvAdNfSfWhSdYaIyIeEaTeSpNnSrEdNrGhTqClYfPaGaEaFaIpDcYpEvEvLvRqEfQvLvSgSgVfSgSgFkEhRkFfEfIqFaPaKqAvSpSfWdPdNqHwEdTfTpKpGpVwTaAcAsCrSdYrFpGnAhStSgFhYgRdNfLwLtWaIiTwKhKdGpTqShYqPdKk...
DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDNHNGKLCKLNGIAPLQLGKCNVAGWLLGNPECDLLLTANSWSYIIETSNSENGTCYPGEFIDYEELREQLSSVSSFERFEIFPKASSWPNHETTKGVTAACSYFGASSFYRNLLWITKKGTSYPKLSKSYTNNKGKEVLVLWGVHHPPTTSEQQTLYQNTDAYVSVGSSKYNRRFTPEIAARPKVRGQAGRMNYYWTLLDQGDTITFEATGNLIAPWYAFALNKGSDSGIITSDAPVHNCDTKCQTPHGAINSTLPFQNVHPITIGECPKYVKSTKLRMATGLRN...
3HTP_4_k12
0
-4.3
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174
Q5QZC0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3FSG_1_k12
0
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s413
Q96XE0
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][SH0][Ring2][Ring1][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)S[C@H]1O
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4D11_1_k12
2
-5.8
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s575
P0ABQ6
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7FQE_1_k12
1
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s48
Q56310
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1LJ8_1_k12
1
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444205
P01909
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7SG2_3_k12
0
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4Q8P_1_k12
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s655
Q8DIF8
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8CW2_4_k12
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s61
P26718
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174
P47811
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6Y4W_1_k12
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135074
P23930
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CCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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5XHQ_2_k12
0
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s38
Q9PPB4
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4Y2H_1_k12
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446996
P00572
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2WGZ_2_k12
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444205
O11283
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6NSF_3_k12
0
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679
P22985
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMfLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQqAqGpNnVdQtLwRrVfIdGdHwSdMqQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GEH_1_k12
0
-2
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753
A5UAV3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
FdQaPkEdFwVpEpSfIwSeNeVdSeVdAaVfGqRaDkAdTkFtTkCtHfViRdHpLlGdGpYwRkVkGwWkLaKfApDpTvKrAhItQqAgIiHhEqNgVgIdTdHpNpPvRqVwThVwSdHdLdDdQsNtTmWiNmLiHmIgKgArVdSdEpEvDsRfGhGkYmMkCiQwLiNvTdDvPvMiKdSiQgIiGyFtLyDhVyVwIyPwPwDdFwIpSvEvDfTaSdSaDaVdIeVdPeEaGfSaSkVdRkLgTfCtRaAiRdGiYpPpEhPkIkVkTkWkRaRaEpDvGqNaEwIaVwLaKdDdNdVpGpTdKiTdLtAd...
FQPEFVESISNVSVAVGRDATFTCHVRHLGGYRVGWLKADTKAIQAIHENVITHNPRVTVSHLDQNTWNLHIKAVSEEDRGGYMCQLNTDPMKSQIGFLDVVIPPDFISEDTSSDVIVPEGSSVRLTCRARGYPEPIVTWRREDGNEIVLKDNVGTKTLAPSFRGEVLKLSKISRNEMGSYLCIASNGVPPSVSKRISLSIHFHPVIQVPNQLVGAPLGTDVQIECHVEASPKSINYWIKDTGEMIVTSGKYHVQESSQSMYETKMSMIVRKFQKDDVGSYRCIAKNSLGEVDSSIRLYEIPH
6EFY_2_k12
0
-2.8
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753
Q84ZN6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdMlLdTdFpDvAlLvAvElTvSvEvFlAcRvKlWlVvPvFlVcKvKvYfNvIqEpPpRsAdPpEvWvYrFvSvQpKpIpDpYpLpKpDpKgVdHdPpScFnVvKvDsRvRvAvMsKvRvEsYvEvEvFsKvVvRvIsNvGvLsVvAvKvApQd
AMLTFDALAETSEFARKWVPFVKKYNIEPRAPEWYFSQKIDYLKDKVHPSFVKDRRAMKREYEEFKVRINGLVAKAQ
5JNP_1_k12
0
-2.9
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444205
Q04609
[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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5F09_1_k12
0
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s31
P00489
[NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)[C@@H](C)NC=C1COP(=O)(O)O
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QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPEL...
2FF5_2_k12
1
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753
P41273
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GMFAQLVAQNVLLIDGPLSWYSDPGLAGVSLTGGLSYKEDTKELVVAKAGVYYVFFQLELRRVVAGEGSGSVSLALHLQPLRSAAGAAALALTVDLPPASEARNSAFGFQGRLLHLSAGQRLGVHLHTEARARHAWQLTQGATVLGLFRVTPGMFAQLVAQNVLLIDGPLSWYSDPGLAGVSLTGGLSYKEDTKELVVAKAGVYYVFFQLELRRVVAGEGSGSVSLALHLQPLRAAGAAALALTVDLPPASEARNSAFGFQGRLLHLSAGQRLGVHLHTEARARHAWQLTQGATVLGLFRVTPGMFAQLVAQNVLLIDGP...
6CPR_2_k12
0
-3.5
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174
P22906
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8EAD_2_k12
0
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8063
Q9I7A8
[CH2][Branch1][Ring1][CH1][=OH0][CH2][CH2][CH3]
CCCCC=O
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AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVCHPQGPPK
1VWR_1_k12
0
-3.2
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174
D2WKD9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7W61_2_k12
0
-2.8
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Q9X248
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5MOJ_5_k12
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753
P08235
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4UDA_2_k12
0
-3.4
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8200
P00749
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5ZKK_2_k12
0
-2.8
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s816
O00625
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O=C(Nc1ccc(Cl)cc1)[C@@H]1CN(C(=O)c2cc(F)cc(C3=CCNC=C3)c2)CC(F)(F)C1
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SSKKVTLSVLSREQSEGVGARVRRSIGRPELKNLDPFLLFDEFKGGRPGGFPDHPHRGFETVSYLLEGGSMAHEDFCGHTGKMNPGDLQWMTAGRGILHAEMPCSEEPAHGLQLWVNLRSSEKMVEPQYQELKSEEIPKPSKDGVTVAVISGEALGIKSKVYTRTPTLYLDFKLDPGAKHSQPIPKGWTSFIYTISGDVYIGPDDAQQKIEPHHTAVLGEGDSVQVENKDPKRSHFVLIAGEPLREPVIQHGPFVMNTNEEISQAILDFRNAKNGFERAKTWKSKIGN
6N0K_1_k12
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970
P03459
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6ABY_3_k12
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s711
P45481
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7O0P_1_k12
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5288834
Q939D2
[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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6B9B_2_k12
0
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s754
P11609
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CCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCc1ccccc1
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6CWB_4_k12
1
-8.7
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s579
Q16539
[CH0][Branch2][Ring2][Ring2][NH0][Branch2][Ring1][#C][CH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][O][=OH0][H][=CH1][CH1][=CH0][Branch2][Ring1][Branch2][OH0][CH0][=CH1][CH2][NH0][Branch1][C][H]...
CNC(=O)C1=CC(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)=CCN1
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RPTFYRQELNKTIWEVPERYQNLSPVYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKS...
3HEG_1_k12
2
-6.8
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s17
P28482
[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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8B7Z_2_k12
0
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8900
P02945
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GA4_7_k12
0
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284
Q5YD59
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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1AOB_1_k12
0
-1.9
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8117
D3JTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6YEC_3_k12
0
-2.4
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753
862866
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1UOO_1_k12
0
-2.8
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753
Q05603
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2AVM_1_k12
0
-2.9
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679
Q5XIM7
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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MLSVDDCFGMGRSAYNEGDYYHTVLWMEQVLKQLDAGEEATTTKSQVLDYLSYAVFQLGDLHRALELTRRLLSLDPSHERAGGNLRYFEQLLEE
6EVL_2_k12
0
-1.8
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[0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P08684
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLD...
4D6Z_2_k12
0
-3.9
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174
Q86TU7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6V62_1_k12
0
-2.3
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445528
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s802
Q8DIQ1
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O1O[C@H]2[C@]34S[C@]23[C@@H]14
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4H4N_1_k12
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444205
P07711
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1ONQ_1_k12
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45102672
Q13490
[C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][C@H1][Branch1][O][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][=Branch2]
O=c1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1
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1EOS_1_k12
2
-6.9
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12388
P02945
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC
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TGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6G7J_1_k12
0
-4.2
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