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
s202
P28720
[C@@H1][Branch2][Ring1][=Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][CH2][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H]...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
EdFdNaIlLlLpAqTfDdSvYvKlVqTqHcYvKvQpYpPdPpNqTwSqKkVfYkSkYfFkEfClRfEdKpKvYlEfEkTwVfFqYdGdLvQlYlIlLlNvKpYaLaKfGdKqVrVdTdKpEvKsIlQvEvAsKqDvVvYvKcEvHvFvQvDhDrVrFgNpEsKvGlWqNvYvIcLcEvKpYqDvGrHhLfPqIkEwIkKwAaVfPaEgGlFaViIaPgRgGpNaVtLgFmTmVmEmNgTnDgPrEsCvYnWsLvTrNvWrIcEpTsIsLsVlQvSsWlYqPlIgTvVlAlTsNqSlRlEvQlKlKvIlLlAqKvYqLqLc...
EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTEN...
8DSH_2_k12
1
-8.8
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753
P0CL77
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdAaTeFeHeReCdApKpDvPvWqRfLdPpGqTkYkVwVfVfLfKdEdEpTdHdLqSvQvSqEvRvTlAvRvRvLlQqAvQvAcAvRvRvGpYwLdTkKdIfLpHdVaFdHdGdLgLtPgGhFtLmVmKgMtShGpDvLcLvEvLvAsLsKpLgPpHrVtDrYyImEyEgDdSgSdVdFdAdQd
TATFHRCAKDPWRLPGTYVVVLKEETHLSQSERTARRLQAQAARRGYLTKILHVFHGLLPGFLVKMSGDLLELALKLPHVDYIEEDSSVFAQ
7S5G_1_k12
0
-2.4
[0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
8117
P00760
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
SdMqTfVlClQvLlYlAvKvQvIcRvHvRvGpNpVdKdHpNvTvKvLvGlRsEvRvLlMsRvIvLlEvQpDdRpLrGrSgChPgIpDqSpVqKaLlSvDnAlKlEvWvAlLvRvMcKvEvKvGpLdSaYpKvTsIsNvNvDsKlRvSsLsKqAvAsFvYvTvAcIcQvDvDvCnIyRpKdNrPsFsDpFdQdLnScDvVrLdDpDhDpTdEdPdKlVdPaLdTdPpAvQrEvEvSlFlLlSvFvIqQcGpDdKpVvYrQvKvHcYsDlAvIlVlIlLlLlGqTqGlLdKdIqSqEqLlClGqLdTfDpKvDqLaDdFlEv...
SMTVCQLYAKQIRHRGNVKHNTKLGRERLMRILEQDRLGSCPIDSVKLSDAKEWALRMKEKGLSYKTINNDKRSLKAAFYTAIQDDCIRKNPFDFQLSDVLDDDTEPKVPLTPAQEESFLSFIQGDKVYQKHYDAIVILLGTGLKISELCGLTDKDLDFENRVIIVSHQLLRNTGVGYYIDEPKTSGVRKIPMNEEVYQAFQRVIKNRKGAKPFIIDGYANFLFLKQNGYPMTAVDYGGMFGRLVKKYNKSHEEALPKTTTPHAMRHTFCTRLANAGMNPKALQYIMGHSNITMTLNYYAHATFDSARAEMERLSMTVCQ...
6EN2_1_k12
0
-2.5
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
Q9H2K2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdAdHaSdPdPpGpHdHqSwVdTkGdRcPdSdVpNpGpLpAdLdAiEdYiVgIgYdRdGpEvQvAdYdPcEdYdLdIdTdYdQdIdMdRdPdEd
MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
4KZL_2_k12
0
-2.8
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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679
P24627
[OH0][=S@@][Branch1][C][CH3][CH3]
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6BB7_1_k12
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A0LU48
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445184
O75844
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3C09_2_k12
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3777159
P18031
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[NH3+]C(CO)(CO)CO
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7FRH_2_k12
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12000813
Q8BW75
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5XL3_2_k12
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8172
P07711
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8A4X_5_k12
0
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s1079
P15090
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O=C(O)C1=CS[C@H](COc2cccc3cc[nH]c23)N1
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7G17_2_k12
1
-7.4
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573
Q8DIQ1
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CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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7YQ7_7_k12
1
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14735886
P62695
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COC(=O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
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4L31_2_k12
1
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s215
A3SLM3
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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5IQ4_1_k12
1
-9.7
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867
D0VWQ1
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6OE8_1_k12
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5288834
P0DTC1
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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5NB4_2_k12
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s299
O66905
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5Y8L_2_k12
1
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s618
P84751
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3KCK_1_k12
1
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24310
P05979
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OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
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6LGI_3_k12
0
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s893
P00533
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CCC(=O)N1CCC[C@@H](N2NC(c3cccc4ccccc34)C3=C(N)NCNC32)C1
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EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDEDMDDVVDADEYLIP
5J9Y_1_k12
1
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Q5R9X6
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6XP0_1_k12
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P39900
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5DDG_1_k12
2
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s435
P9WFY1
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6UB9_1_k12
1
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s420
P06276
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6SQB_3_k12
1
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5288845
I3DZK9
[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
GdPdDeEcTqLpSvLcLlAqDqPqYqRcFpIqSlRvQvCcQvRvLvGvAhNqAwFdEwShRhFhLpLnKaKiTaNiCeLgKaGaAqKvArAqEvIvFqYfDpTlTvRwFwEaRqEaGpAwMdPdVvAlIlQcKlTfLqLfGpQpGqGeVlQsGnLdDaGdEpTqHnRlHlRrKlQvMlFlMlGlLlMdTdPpEvRlVlRvAqLlAlQvLqFlElAvElWvRqRvAcVqPvGvWcTlRvKvGqEkIdVlFqYlDlEsLqHlElPsLlTlRvAsVqCcAvWsAqGlVhPdLdPdDpDvEcAsGnNvRlAsGvElLlRcAlLr...
GPDETLSLLADPYRFISRQCQRLGANAFESRFLLKKTNCLKGAKAAEIFYDTTRFEREGAMPVAIQKTLLGQGGVQGLDGETHRHRKQMFMGLMTPERVRALAQLFEAEWRRAVPGWTRKGEIVFYDELHEPLTRAVCAWAGVPLPDDEAGNRAGELRALFDAAGSASPRHLWSRLARRRVDAWAKRIIEGIRAGSIGSGSGTAAYAIAWHRDRHDDLLSPHVAAVELVNVLRPTVAIAVYITFVAHALQTCSGIRAALVQQPDYAELFVQEVRRFYPFGPAVVARASQDFEWEGMAFPEGRQVVLDLYGSNHDAATWAD...
3AWP_1_k12
0
-3.1
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753
O96013
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MSHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVAVKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLEGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILLTHDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDIWSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFLDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNRTR
4APP_1_k12
0
-3
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s362
D6WMX4
[CH1][Branch2][Ring1][Ring2][NH0][Branch1][C][H][C@H1][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH2][CH2][CH2][Ring1][=Branch2][NH0][Branch1][C][H][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][...
NC(=O)C1=C(Nc2cccc(N3NC=CN3)c2)NC(N[C@@H]2CCCC[C@@H]2N)NC1
KdEvEvEvLvElGvVvClAvEvIlRqEvAqIlSvKvIvKvAvQvYvYvDvIvDvElSvRvFcEvSvNvPvIdTdLpNvDqLkSdLwGdKaPfIpAaKdGdTpNlGfVtVkYtSfAiKdVgKpDdDpNpKdYrPfFkAiLkKgMkMgFkNaYdDcIpQdSpNcSrMvElIsLvKlAlMvYlRqEqTcVqPaAeRpMeYeApWvEdIpErLnApNqRpRfKhHhLqPdPdHaPqNaIaVwAaIfFsSyVwFyTwDdRvNmMiSmLiFmLtLiMtKgRpYfDdCaNwLqQlSvFlLpSpTpApPaSdTlRvTlSlLlLlLvLl...
KEEELEGVCAEIREAISKIKAQYYDIDESRFESNPITLNDLSLGKPIAKGTNGVVYSAKVKDDNKYPFALKMMFNYDIQSNSMEILKAMYRETVPARMYAWEIELANRRKHLPPHPNIVAIFSVFTDRNMSLFLLMKRYDCNLQSFLSTAPSTRTSLLLLAQLLEGVAHMTAHGIAHRDLKSDNLLLDTSEPESPILVISDFGCCLADKTNGLSLPYTSAEMDKGGNTALMAPEIICQKPGTASVLNYSKADLWAVGAIAYEIFNCHNPFYGPSRLKNANYKEGDLPKLPDEVPTVIQALVANLLKRNPNKRLDPEVAAN...
8UCT_1_k12
1
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284
P0DOX7
[CH1][=Branch1][C][=OH0][OH0][H]
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6U9U_2_k12
0
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753
P00734
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6EH4_1_k12
0
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753
P45983
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2DCA_2_k12
0
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174
P39759
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5PP3_1_k12
0
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64960
P54253
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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3KLE_4_k12
0
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694026
A6T526
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7QTY_1_k12
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O43464
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3M81_1_k12
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8117
Q95460
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8V42_2_k12
0
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447053
P06276
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2WIL_3_k12
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64960
812088
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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6HQ8_3_k12
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753
P29375
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OCC(O)CO
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6DQD_2_k12
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4369116
P29473
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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5ADJ_4_k12
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4M3C_2_k12
0
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444205
Q9NR97
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3W3J_2_k12
0
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8117
P68453
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3PEF_1_k12
0
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445395
P06276
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3F6R_1_k12
1
-10
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92332561
Q4W1X2
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4U8N_3_k12
1
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5SAP_2_k12
0
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284
P43405
[CH1][=Branch1][C][=OH0][OH0][H]
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7ULT_1_k12
0
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Q8TGE0
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5AJC_5_k12
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1567
Q8IXJ6
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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GASGSERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS
5YQM_1_k12
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174
P0CS93
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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2WQ8_1_k12
0
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8117
P95629
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Q02760
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4369116
P29474
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s183
P11309
[C@@H1][Branch2][Ring1][Branch1][CH2][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][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ri...
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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MIKLSNITKVFHQGTRTIQALNNVSLHVPAGQIYGVIGASGAGKSTLIRCVNLLERPTEGSVLVDGQELTTLSESELTKARRQIGMIFQHFNLLSSRTVFGNVALPLELDNTPKDEVKRRVTELLSLVGLGDKHDSYPSNLSGGQKQRVAIARALASNPKVLLCDQATSALDPATTRSILELLKDINRRLGLTILLITHEMDVVKRICDCVAVISNGELIEQDTVSEVFSHPKTPLAQKFIQSTLHLDIPEDYQERLQAEPFTDCVPMLRLEFTGQSVDAPLLSETARRFNVNNNIISAQMDYAGGVKFGIMLTEMHGTQ...
3TUI_1_k12
2
-6.6
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679
P00509
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDqMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAqGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GFR_1_k12
0
-2
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s633
Q13627
[CH0][=Branch1][C][=OH0][NH0][Branch2][Ring1][#Branch2][CH2][CH1][SH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH0][Ring1][#Branch2][NH0][Ring1][=N][H][NH0][Branch1][C][H][CH1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring...
O=C(O)CC1NN(CC2Nc3cc(C(F)(F)F)ccc3S2)C(=O)c2ccccc21
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PASSGLTDETAFSCCSDPDPSTKDFLLQQTMLRIKDPKKSLDFYTRVLGLTLLQKLDFPAMKFSLYFLAYEDKNDIPKDKSEKTAWTFSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLAFIQDPDGYWIEILNPNKIATSGLTDETAFSCCSDPDPSTKDFLLQQTMLRIKDPKKSLDFYTRVLGLTLLQKLDFPAMKFSLYFLAYEDKNDIPKDKSEKTAWTFSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVK...
4KYH_1_k12
1
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445184
P14385
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5EN2_2_k12
0
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s573
Q14145
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CC(=O)N1C=CC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O
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GRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVATATWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQ...
6Z6A_1_k12
1
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439554
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444205
P17597
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4O6D_2_k12
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Q6P9V9
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OCC(O)CO
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7JI2_1_k12
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62551
Q06124
[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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2F34_1_k12
0
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5288845
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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2R84_1_k12
0
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176
Q9ULK0
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7RPY_2_k12
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445184
P03372
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7LEN_3_k12
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s398
O66790
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5J60_1_k12
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s10
P13051
[C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][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][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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KVKLFRASEPILSVLMWGVNHTINELSNVPVPVMLMPDDFKAYSKIKVDNHLFNKENLPSRFKFKEYCPMVFRNLRERFGIDDQDYQNSVTRSAPINSRFLTTYDRRFVIKTVSSEDVAEMHNILKKYHQFIVECHGNTLLPQFLGMYRLTVDGVETYMVVTRNVFSHRLTVHRKYDLKGSTREASDKEKAKDLPTFKDNDFLNEGQKLHVGEESKKNFLEKLKRDVEFLAQLKIMDYSLLVGIHDVDRAEQEEMEVEERAEDGPGEFDPSVDVYAMKSHESSPKKEVYFMAIIDILTPEQYSKRFNEFMSNILT
3X01_1_k12
2
-6
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447053
P0A2K1
[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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LLDLKAGGFSIRNQKGEQVFRLAFRSGALDLDSCSRDGALLGCSLTADGLPLHFFIQTVRPKDTVMCYRVRWEEAAPGRAVEHAMFLGDAAAHWYGGAEMRTQHWPIRLDGQQEPQPFVTSDVYSSDAAFGGILERYWLSSRAAAIKVNDSVPFHLGWNSTERSLRLQARYHDTPYKPPAAPELSYRVCVGSDVTSIHKYMVRRYFNKPSRVPAPEAFRDPIWSTWALYGRAVDQDKVLRFAQQIRLHHFNSSHLEIDDMYTPAYGDFDFDEVKFPNASDMFRRLRDAGFRVTLWVHPFVNYNSSRFGEGVERELFVREP...
7QQG_4_k12
0
-4.3
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8172
422127
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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DEAKVPAYTLPAVLALKSGQPVTDAKSWTTKRRPEILAIYEAEVYGKSPARPPKLNYEVKSVEKQALGGKATRKIVTIFFSDKPDAPKMDLLLYLPAAAAKPAPVILGLSFGGIHTVANDPGVPLAEQWTRDNRKQPSAEKSRGGEASRWQVEKILAAGYGLATVYYEQIEPDFAGGMKYGIRPLFFKPGQTEPEPGDWGAVAAWAWGASRAMDYLEKDKDVDARRVGLIGHSRLGKAAIWAGAQDARFTFIISNESGEGGAAISRRDYGERTTALNTRFPHWFDGNYKKYNDRENEMPFDSHMALALMAPRGLYVASAE...
6GRY_4_k12
0
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s99
Q9Y253
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1UKG_1_k12
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s167
Q96LA8
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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LAVIKVVGIGGGGVNAVNRMIEQGLKGVEFIAINTDAQALLMSDADVKLDVGRDSTAGADPEVGRKAAEDAKDEIEELLRGADMVFVTAGEGGGTGTGGAPVVASIARKLGALTVGVVTRPFSFEGKRRSNQAENGIAALRESCDTLIVIPNDRLLQMGDAAVSLMDAFRSADEVLLNGVQGITDLITTPGLINVDFADVKGIMSGAGTALMGIGSARGEGRSLKAAEIAINSPLLEASMEGAQGVLMSIAGGSDLGLFEINEAASLVQDAAHPDANIIFGTVIDDSLGDEVRVTVIAAGF
5V68_1_k12
1
-9.5
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s192
P96789
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NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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2IYP_2_k12
1
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3893
P29274
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC(=O)O
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8JWZ_1_k12
0
-3.6
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s653
P00740
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5TNT_2_k12
1
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s672
P48842
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2HHH_1_k12
0
-3.5
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70931
Q52828
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOC
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6Z8C_3_k12
0
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s1
Q9NRK6
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LPEARKLLGLAYPERRRLAAAVGFLTMSSVISMSAPFFLGKIIDVIYTNPTVDYSDNLTRLCLGLSAVFLCGAAANAIRVYLMQTSGQRIVNRLRTSLFSSILRQEVAFFDKTRTGELINRLSSDTALLGRSVTENLSDGLRAGAQASVGISMMFFVSPNLATFVLSVVPPVSIIAVIYGRYLRKLTKVTQDSLAQATQLAEERIGNVRTVRAFGKEMTEIEKYASKVDHVMQLARKEAFARAGFFGATGLSGNLIVLSVLYKGGLLMGSAHMTVGELSSFLMYAFWVGISIGGLSSFYSELMKGLGAGGRLWELLEREP...
4AYT_3_k12
2
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445184
P20950
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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NAPCTTACGCKSRLLKRLDLYTSKYADGINNERENSEAYSKLVTAALAAVPTMQRKILPLLGAAADILDICRRELATARPLVQAAISKIEEAAGVYNTLHKLERGLGEAKIEFGGTDLRLTKTKFRATSLGTIHTADCPNADEVKIGLEHEENEPEPAKLITHGHLDATCASGVGQSSSCTAVEANTHLTLGLTFSGSSKDESATWNAATNNKRAIHSNDADFLGSNATVAHEALKAIRSAGASTPCSSLITDFNAVRANPKFKLMVIKALLNKPTAEKESDAPADEVNNAINSAYGREGSEYNTKTWKDIGSTRIPKAD...
6Z8H_2_k12
0
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s743
P0AB91
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6MGO_1_k12
1
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5288834
P0DTC1
[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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5E9Y_1_k12
0
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s141
Q4J9L0
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Cn1c2c(c(=O)n(C)c1=O)NC(SCCN1C=CS(=O)(=O)C=C1)N2
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7KG7_2_k12
1
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90263
P16442
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCO
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SSLRPLYMDVQATTPLDPRVLDAMLPYLINYYGNPHSRTHAYGWESEAAMERARQQVASLIGADPREIIFTSGATESNNIAIKGVARFYRSRKKHLITTQTEHKCVLDSCRSLEAEGFQVTYLPVQKSGIIDLKELEAAIQPDTSLVSVMTVNNEIGVKQPIAEIGRICSSRKVYFHTDAAQAVGKIPLDVNDMKIDLMSISGHKIYGPKGVGAIYIRRRPRVRVEALQSGGGQERGMRSGTVPTPLVVGLGAACEVAQQEMEYDHKRISKLSERLIQNIMKSLPDVVMNGDPKHHYPGCINLSFAYVEGESLLMALKDV...
6WI2_5_k12
0
-3.7
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53755444
P05413
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH3]
CCCC=CCCCCCCCCC(=O)O
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4TKH_1_k12
2
-5.7
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176
P00178
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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GKLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVVLCGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRFSLATMRDFMGKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSNIICSIVFGKRFDYKDPVFLRLLDLFFQSFSLISSFSSQVFELFPGFLKYFPGTHRQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEKDKSDPSSEFHHQNLILTVLSLFFAGTETTSTTLRYGFLLMLKYPHVTERVQKEIEQVIGSHRPPALDDRAKMPY...
6BWW_1_k12
0
-3
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s695
P0DMM5
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][C@H1][CH2][CH2][C@H1][C@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C
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GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRSADLEDNWETLNDNLKVIEKADNA...
6S0L_1_k12
2
-6.3
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753
P54958
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NPSNSNLQALREELCTPGLDQGHLFEGWPETVDECNERQIALLTDLYMFSNMYPGGVAQYIRNGHELLARESEEVDFAALEMPPLIFEAPSLHRRTAERTALENAGTAMLCKTVFVLVAGGLGERLGYSSIKVSLPVETATNTTYLAYYLRWAQRVGGKEVPFVIMTSDDTHDRTLQLLRELQLEVPNLHVLKQGQVFCFADSAAHLALDETGKLLRKPHGHGDVHSLIYNATVAQPLVNDWLAAGYESIVFIQDTNAGATITIPISLALSAEHSLDMNFTCIPRVPKEPIGLLCRTKKNSGDPWLVANVEYNVFAEVSR...
3OH3_2_k12
0
-3
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8117
Q4D3W2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6QAP_2_k12
0
-2.3
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174
P12044
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SAPVVGIIMGSQSDWETMRHADALLTELEIPHETLIVCAHRTPDRLADYARTAAERGLNVIIAGAGGAAHLPGMCAAWTRLPVLGVPVESRALKGMDSLLSIVQMPGGVPVGTLAIGASGAKNAALLAASILALYNPALAARLETWRALQTASVPNSPITSAPVVGIIMGSQSDWETMRHADALLTELEIPHETLIVCAHRTPDRLADYARTAAERGLNVIIAGAGGAAHLPGMCAAWTRLPVLGVPVESRALKGMDSLLSIVQMPGGVPVGTLAIGASGAKNAALLAASILALYNPALAARLETWRALQTASVPNSPIT
5BOR_2_k12
0
-1.8
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69039
Q8PWY1
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][N][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)c1cccc(O)c1C(=O)O
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6DJI_1_k12
2
-6.2
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6503
P21589
[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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RDWSSPQQPFTIYGNTHYVGTGGISAVLLSSPQGHILVDGTTEKGAQVVAANIRAMGFKLSDVKYILSTHSHEDHAGGISAMQKLTGATVLAGAANVDTLRTGVSPKSDPQFGSLSNFPGSAKVRAVADGELVKLGPLAVKAHATPGHTEGGITWTWQSCEQGKCKDVVFADSLTAVSADSYRFSDHPEVVASLRGSFEAVEKLSCDIAIAAHPEVNDMWTRQQRAAKEGNSAYVDNGACRAIAAAGRKRLETRLASEK
5AXO_1_k12
0
-3
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P0AFT1
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6UE4_1_k12
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Q6P988
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6XQ7_2_k12
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s638
Q16873
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5SUV_1_k12
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679
P51570
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7N42_2_k12
0
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753
Q06903
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3MUN_3_k12
0
-3.2
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