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
8117
P13051
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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2ESA_3_k12
0
-3.3
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76635879
Q93UJ2
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH1][=CH1][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OC=COCCOCCOCCO
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2XBL_4_k12
0
-3.5
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17472
Q63707
[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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7ZFM_1_k12
0
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2724170
P19582
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753
Q4U3Q4
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6D8X_2_k12
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444205
Q8HXV2
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8SIR_1_k12
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753
Q6TLF6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5GX2_2_k12
0
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174
P10253
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5KZW_2_k12
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447053
P12821
[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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3BKL_3_k12
0
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s582
Q07422
[NH0][Branch2][Ring1][=C][CH0][=CH1][CH0][Branch2][Ring1][Ring1][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][CH3][NH0][Branch1][C][H][CH2][Ring1][#Branch2][=CH1][CH1][=CH1][Ring1][S][CH2][CH2][NH0][Branch2][Ring1][=N][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=B...
COC1NC=C(c2cccc(N3CCN(C4=C(N)NC(N)NC4)CC3)c2)CN1
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6N1T_2_k12
1
-9.5
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s683
P25321
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3EEK_2_k12
1
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264
P0DOX7
[OH0][=CH0][Branch1][Ring1][OH0][H][CH2][CH2][CH3]
CCCC(=O)O
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8Q03_2_k12
0
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8117
Q2VRL0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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9BCZ_1_k12
0
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124886
P16083
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4HI7_1_k12
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444205
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s229
A0A0H2XLA2
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CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
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IKSLFAVIIGGSVGCTLRWLLSTKFNSLFPNLPPGTLVVNLLAGLIIGTALAYFLRQPHLDPFWKLMITTGLCGGLSTISTFSVEVFALLQAGNYIWALTSVLVHVIGSLIMTALGFFIITILFSVSSVPTKLEVVAATPTSLLISWDAPAVTVVHYVITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYTMYYSYSDLYSYSSPISINYRT
5KBN_1_k12
2
-5.1
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753
P14618
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3CQE_2_k12
0
-3.1
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137088
P00763
[CH1][Branch1][Ring1][OH0][H][=CH1][OH0][H]
OC=CO
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3FP7_2_k12
0
-2.9
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s40
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2R64_1_k12
1
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15600
Q5NVN0
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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MEVNQLGLIATALFVLVPSVFLIILYVQTESQQEPNPNRQPVELNRTSLYLGLLLILVLALLFSSYFFN
8IRD_3_k12
0
-2.9
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174
A1YFC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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HMTDSEFFHQRFRNLIYVEFVGPRKTLIKLRNLCLDWLQPETRTKEEIIELLVLEQYLTIIPEKLKPWVRAKKPENCEKLVTLLENYKEM
4BHX_2_k12
0
-2.2
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5816
P0C0Y9
[CH0][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][CH2][NH0][Branch1][C][CH3][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][P]
CNC[C@H](O)c1ccc(O)c(O)c1
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DAENLYFQGNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYAADEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILTKTWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRAT...
4LDO_2_k12
1
-7.5
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445184
P01857
[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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3RY6_1_k12
0
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s483
P21836
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@@H1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][C@H1][Ring1][=Branch2][C@H1][Ring1][N][OH0][H]
NC1=C2NCN([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[C@H]3O)C2NCN1
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4CLP_4_k12
1
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64960
P0A2K1
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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4IBL_2_k12
0
-3.7
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8172
P03303
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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2O08_1_k12
0
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s505
P56817
[CH1][=Branch2][Ring2][O][=CH0][C@@H1][CH2][CH2][C@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][C][CH3][CH2][CH2][C@@][Branch1][C][FH0][Branch1][C][FH0][C@][Branch1][C][CH3][Branch1][C][CH3][OH0][H][C@@][Ring1][P][Branch1][C][CH3][CH2][CH2][CH2][Ring2][Ring1][=Branch1][CH1][=CH0][CH0][=Branch1][C][=CH2][CH2][CH2][C@H1]...
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]([C@H](C)CCC(F)(F)C(C)(C)O)CC[C@@H]12
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8IQN_1_k12
1
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s524
P26394
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7ANJ_2_k12
1
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124886
P47929
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5LRR_1_k12
2
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8172
P0C188
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5UNI_3_k12
0
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s638
P12319
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3NAM_1_k12
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P0DTC1
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8117
P30419
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3FVR_2_k12
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Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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5CV6_1_k12
1
-7.1
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8117
P39900
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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KTVFHLGVTEADLNGATLAIIPGDPARVQKIAELMDNPVFLASHREYTVYRAELDGQSVVVCSTGIGGPSTSIAVEELAQLGVRTFLRVGTTGAIQPHVNVGDMIVTTGSVRLDGASLHFAPMEFPAVPDFDVATAMKAAAQESGATVHMGVTASSDTFYPGQERYDTFTGRVVRRFQGSMKEWQDMGVLNFEMESATLLTMCASSGLKAGCVAGVIINRTQKEIPDHATLKETEARSIKVVVEAARKMLKKTVFHLGVTEADLNGATLAIIPGDPARVQKIAELMDNPVFLASHREYTVYRAELDGQSVVVCSTGIGGP...
6Z9Z_1_k12
0
-3
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177
P03377
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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NNLLRAIEAQQHLLQLTVWGIKQLQARILAVERYLKDQ
3VGX_2_k12
0
-1.6
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s799
O31680
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MYRLLNKTAVITGGNSGIGLATAKRFVAEGAYVFIVGRRRKELEQAAAEIGRNVTAVKADVTKLEDLDRLYAIVREQRGSIDVLFANSGAVEQKTLEEITPEHYDRTFDVNVRGLIFTVQKALPLLRDGGSVILTSSVAGVLGLQAHDTYSAAKAAVRSLARTWTTELKGRSIRVNAVSPGAIDTPSLENNVSTQEEADELRAKAAAATPLGRVGRPEELAAAVLFLASDDSSYVAGIELFVDGGLTQV
6IHH_1_k12
1
-12
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s159
P0C0Y9
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7Q7F_3_k12
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168301052
P52895
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Cc1ccc([C@@H](NC(=O)Cc2ccc3c(c2)CCCC3)[C@@H](C)C(=O)O)cc1
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8IVR_1_k12
1
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8200
Q54UF7
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4CGK_2_k12
0
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s1033
P00525
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6LIG_2_k12
1
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92209481
P13922
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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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3QGT_1_k12
1
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174
P80366
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GSKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
6PGE_2_k12
0
-2.1
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5288834
Q04957
[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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4DQQ_1_k12
0
-4.9
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174
P0DXH3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7A6S_1_k12
0
-2.4
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72
G2IQS7
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][=C]
O=C(O)c1ccc(O)c(O)c1
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SAPTNLEQVLAAGGNTVEMLRNSQIGAYVYPVVAPEFSNWRTEQWAWRNSAVLFDQTHHMVDLYIRGKDALKLLSDTMINSPKGWEPNKAKQYVPVTPYGHVIGDGIIFYLAEEEFVYVGRAPAANWLMYHAQTGGYNVDIVHDDRSPSRPMGKPVQRISWRFQIQGPKAWDVIEKLHGGTLEKLKFFNMAEMNIAGMKIRTLRHGMAGAPGLEIWGPYETQEKARNAILEAGKEFGLIPVGSRAYPSNTLESGWIPSPLPAIYTGDKLKAYREWLPANSYEASGAIGGSFVSSNIEDYYVNPYEIGYGPFVKFDHDFIG...
5X1M_1_k12
0
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174
P07858
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NRVMLPKAAGCGSMIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDGSGSHSMRYFYTSVSRPGRGEPRFISVGYVDDTQFVRFDSDAASPREEPRAPWIEQEGPEYWDRNTQICKTNTQTDRESLRNLRGCYNQSEAGSHTWQTMYGCDVGPDGRLLRGHNQFAYDGKDYIALNEDLSSWTAADTAAQITQRKWEAARVAEQLRTYLEGTCVEWLRRYLENGKETLQRADPPKTHVTHHPISDHEATLRCWALGF...
9C6W_1_k12
0
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6503
Q9L4P2
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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PDQFRAIIESPEGAGHVGYQYRRNTGSTMRMVSDVLDERVSLWDFHCDPSGNVIQPGPNVDSRQYLQAAIDYVSSNGGGTITIPAGYTWYLGSYGVGGIAGHSGIIQLRSNVNLNIEGRIHLSPFFDLKPFQVFVGFDNGDPASSGNLENCHIYGHGVVDFGGYEFGASSQLRNGVAFGRSYNCSVTGITFQNGDVTWAITLGWNGYGSNCYVRKCRFINLVNSSVNAAHSTVYVNCPYSGVESCYFSMSSSFARNIACSVQLHQHDTFYRGSTVNGYCRGAYVVMHAAEAAGAGSYAYNMQVENNIAVIYGQFVILGSD...
4XNF_2_k12
0
-2.5
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2FO4_1_k12
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71627391
P00517
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Q9UIF8
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753
P01008
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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9EN2_1_k12
0
-3.9
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444279
Q02127
[CH2][Branch1][=N][CH2][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC[N+](C)(C)O
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6LP8_5_k12
0
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s688
P05979
[N@@+1][Branch1][C][H][Branch1][C][H][CH2][N@+1][Branch1][C][H][Branch1][C][H][CH1][=CH1][Ring1][=Branch2]
C1=C[NH2+]C[NH2+]1
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6W26_3_k12
0
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6CTH_1_k12
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174
P14697
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5PYF_2_k12
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62551
O85465
[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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4TKB_1_k12
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2093
Q2TW47
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CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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1X0I_3_k12
1
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Q28CQ4
[CH1][=Branch1][C][=OH0][OH0][H]
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5WL8_1_k12
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8117
P00698
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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KKLNIALLGLGTVGSGVVKIIEENRQQIQDTLNKDIVIKHILVRDKSKKRPLNISQYHLTEDVNEILNDDSLDIIVEVMGGIEPTVDWLRTALKNKKHVITANKDLLAVHLKLLEDLAEENGVALKFEASVAGPNNISKFMGILNGTSNFILSKMTKEQTTFEEALDEAKRLGFAEADPTDDVEGVDAARKVVITSYLSFNQVIKLNDVKRRGISGVTLTDINVADQLGYKIKLIGKGIYENGKVNASVEPTLIDKKHQLAAVEDEYNAIYVIGAVGDTMFYGKGAGSLATGSAVVSDLLNVALFHTPPHFELEKSNFFV...
4PG7_3_k12
0
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444205
O97776
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5HJR_3_k12
0
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s737
O75874
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8T7N_2_k12
1
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92142
Q38PU4
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O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1
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VLAPGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAD
6R1C_2_k12
1
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16058629
P15121
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O=C(O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F
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3LEP_1_k12
1
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679
P04191
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
NdQeIkDeLwNeVwTfCwRaYfAqGqVkFiHwVtEdKiNpGpRdYqSqIaSfRvTqErAqAqDlLqClQvAlFqNvSwTgLfPaTdMlDvQsMvKqLnAsLlSvKlGpFdEfTdCqRwYwGaFdIhEvGpNfVtVwItPaRaIdHaPqNdAcInCrAlAnNrHdThGgVtYrItLdVdTdSdNpTdSgHgYtDiThYmCiFgNdAnSpAdPdPrEgEtDgCgTdSdVdTaDdLrPrNrSfFaDaGaPaVyTwIyTwIyVaNyRpDvGgTdRiYhStKdKgGgEhYrRrTpHdQvEvDsId
NQIDLNVTCRYAGVFHVEKNGRYSISRTEAADLCQAFNSTLPTMDQMKLALSKGFETCRYGFIEGNVVIPRIHPNAICAANHTGVYILVTSNTSHYDTYCFNASAPPEEDCTSVTDLPNSFDGPVTITIVNRDGTRYSKKGEYRTHQEDI
5SBQ_1_k12
0
-1.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s673
P15047
[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
LdNpVvEqKlIlNwGdEfWkFwSwIfLkLkAfSkDpKvRqEqKlIcEpEqHqGhSqMpRvVwFiVwEgHtIwHhVdLdEpNfSwLiAkFtKkFiHwThVaIdDpGnEdCiSdEiIdFiLwViAwDgKdTdEvKdApGqEkYtSwVtMdYgDqGaFiNkTiFkTgIwLdKdTdDpYsDqNfYkItMkFmHwLmIwNgEdKdDpGnKdTiFmQiLmMiEtLiYmGtRnKdAnDyLdNdSpDvIvKvEvKvFvVqKvLvCcEvEvHvGvItIhKpEvNrImIdDgLcTsKpTdNcRrCvLpKvAvRd
LNVEKINGEWFSILLASDKREKIEEHGSMRVFVEHIHVLENSLAFKFHTVIDGECSEIFLVADKTEKAGEYSVMYDGFNTFTILKTDYDNYIMFHLINEKDGKTFQLMELYGRKADLNSDIKEKFVKLCEEHGIIKENIIDLTKTNRCLKAR
3KFF_1_k12
2
-5.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
445184
P17707
[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
GdTqEaLaDdYpDqTeFeCfFeYdYeDqWqYaGaSdEcAvIpDpGnQdYgRgHqWqAkHaAaIfAdPdDdPpNpGpGdSpGdQdNpPrGgTiIfPrGnTdQqEqStIgAlSfNlFfYaPfQpLvGgRrYhShSlSlDdPlNvIvLlTlKvHvMlDvMlFcVsMlAlRsThGqVeLyAaLyTeWdWaNpEpQpDdEpTvEvAvKnRsIvGvLsInLlDvAsAsDvKvKnKnIhKaVyCaFyHeLyEePdYyPdSpRdNfVvQvNvLvRvEvNvIlVvKvLcIcTvRvYpGvNpHrPsArFhYdRdKdDpGpKaPgLeFyFe...
GTELDYDTFCFYYDWYGSEAIDGQYRHWAHAIAPDPNGGSGQNPGTIPGTQESIASNFYPQLGRYSSSDPNILTKHMDMFVMARTGVLALTWWNEQDETEAKRIGLILDAADKKKIKVCFHLEPYPSRNVQNLRENIVKLITRYGNHPAFYRKDGKPLFFIYDSYLIEPSEWEKLLSPGGSITIRNTAYDALMIGLWTSSPTVQRPFILNAHFDGFYTYFAATGFTYGSTPTNWVSMQKWAKENGKIFIPSVGPGYIDTRIRPWNGSVIRTRTDGQYYDAMYRKAIEAGVSAISITSFNEWHEGSQIEPAVPYTSSEFTY...
6FAR_2_k12
0
-4.9
[0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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79025
Q96AP4
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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5HCF_2_k12
0
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753
P31224
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6ZOH_10_k12
0
-4
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174
P04058
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGV...
7B38_2_k12
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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984
P0DTC1
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s284
Q9UIF9
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CCCN1NC=C(Cl)C1C(=O)Nc1ccc2c(c1)N[C@@H](c1ccccc1)N2
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETA
5SK8_1_k12
1
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439357
D3DFG8
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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GSVLQKEGIEISEGTGYDLSKEPGAATVKALEQGTIVISYKTTSENAIQSLLSVGNGTKGNQDRHFHLYITNAGGVGMELRNTDGEFKYTLDCPAAVRGRVSNTVALKADKENKQYKLFANGELIATLDQEAFKFISDITGVDNVMLGGTMRQGTVAYPFGGSIERMQVYRDVLSDDELIAVTGI
6ER3_1_k12
0
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1032
Q60151
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][CH3][OH0][H]
CCC(=O)O
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HLLGNPKLTVTHVNEVKAGINHIVVDSVQYGNQEMIMEKDGTVEMRDGEKLYINIFRPNKDGKFPVVMSADTYGKDNKMGALWPTLGTIPTSSFTPEESPDPGFWVPNDYVVVKVALRGSDKSKGVLSPWSKREAEDYYEVIEWAANQSWSNGNIGTNGVSYLAVTQWWVASLNPPHLKAMIPWEGLNDMYREVAFHGGIPDTGFYRFWTQGIFARWTDNPNIEDLIQAQQEHPLFDDFWKQRQVPLSQIKTPLLTCASWSTQGLHNRGSFEGFKQAASEEKWLYVHGRKEWESYYARENLERQKSFFDFYLKEENNDWK...
3IB3_1_k12
0
-3.4
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Q8IYV9
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679
P11838
[OH0][=S@][Branch1][C][CH3][CH3]
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8Q0V_1_k12
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176
P42371
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5ZCW_2_k12
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s320
Q02127
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NCC(=O)Nc1ccc(N2NC(C(F)(F)F)=C[C@H]2c2ccc3c(ccc4ccccc43)c2)cc1
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6OC0_2_k12
1
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6503
P45024
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NC(CO)(CO)CO
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6A8S_4_k12
0
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177
P37747
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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RMKQIEDKIEEIESKQKKIENEIARIKKLLQLTVWGIKQLQARIL
2R3C_1_k12
0
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753
Q9I6D1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8PBJ_1_k12
0
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4867
P00519
[CH2][Branch1][#C][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCOCCO
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6NPU_2_k12
0
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753
P9WNY5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5Y8I_1_k12
0
-3
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174
P06804
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6WN6_1_k12
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447053
P15328
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4KMX_2_k12
0
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118988614
A0L576
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5ERL_1_k12
1
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s703
Q9U6Y3
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4HQC_2_k12
1
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753
P9WMC1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4QU1_1_k12
0
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440641
P00636
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1YYZ_2_k12
1
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71187181
P00327
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O=c1[nH]cc(CCc2ccccc2)cc1O
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3W4J_2_k12
1
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753
P28720
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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FTIDSARGIFPNTLAADVVPATIARFSQLNAEDQLALIWFAYLEMGKTLTIAAPGAASMQLAENALKEIQAMGPLQQTQAMCDLANRADTPLCRTYASWSPNIKLGFWYRLGELMEQGFVAPIPAGYQLSANANAVLATIQGLESGQQITVLRNAVVDMGFTGKRIAEPVVPPQDTASRTKVSIEGVTNATVLNWMDNLNANDFDTLIELFTSDGALQPPFQRPIVGKENVLRFFREECQNLKLIPERGVTEPAEDGFTQIKVTGKVQTPWFGGNVGMNIAWRFLLNPEGKIFFVAIDLLASPKELLN
6T6O_1_k12
0
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10900194
Q32E34
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O=C(O)[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
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DKDLSTWQTFRRLWPTIAPFKAGLIVAGVALILNAASDTFMLSLLKPLLDDGFGKTDRSVLVWMPLVVIGLMILRGITSYVSSYCISWVSGKVVMTMRRRLFGHMMGMPVSFFDKQSTGTLLSRITYDSEQVASSSSGALITVVREGASIIGLFIMMFYYSWQLSIILIVLAPIVSIAIRVVSKRFRNISKNMQNTMGQVTTSAEQMLKGHKEVLIFGGQEVETKRFDKVSNRMRLQGMKMVSASSISDPIIQLIASLALAFVLYAASFPSVMDSLTAGTITVVFSSMIALMRPLKSLTNVNAQFQRGMAACQTLFTILD...
6BPL_7_k12
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