Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
174
P16092
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPGLEYSPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARDHHIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
4UWB_1_k12
0
-2.9
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s678
P0A827
[NH0][Branch1][C][H][CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH0][CH1][=CH1][CH1][=CH1][CH1][Ring1][=N][Ring1][=Branch1]
O=CC1=CC=C2C=CC=CC2N1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVrIqCdNvPdNdYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgArGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCaYaNnGrShPtSdGdViYgQmCwAgMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGiFwNdIdDdYdDgCyVtShFtChYwMtHfHaMdEq...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
7X6J_1_k12
2
-5.1
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174
Q96MU7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRSARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPAGMSAKMLGGVFKIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFPPDESIDLYQVIHKMGTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRSARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPAGMSAKMLGGVFKIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFPPDESIDL...
7PO6_1_k12
0
-2.7
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62551
Q6P988
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7RWY_1_k12
0
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447053
Q9JKA9
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5V5X_3_k12
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s646
P24941
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6CSW_4_k12
1
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64689
P34971
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7BU6_3_k12
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s918
O85465
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COC1=C(OCCCN2CCOCC2)CC2=C(Nc3ccc(F)c(Cl)c3)NCNC2=C1
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EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLDEEDMDDVVDADEYLIP
2ITY_1_k12
1
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31275
P08246
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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3OC8_2_k12
0
-2.3
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753
P80691
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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APKPIVDIDGKPVLYGVDYFVVSAIWGAGGGGLTVYGPGNKKKCPLSVVQDPFDNGEPIIFSAIKNVKDNIVRESVDLNVKFNITINCNETTAWKVDRFPGVIGWTVTLGGEKGYHGFESTHSMFKIKKAGLPFSYKFHFCPSYPRTRLIPCNNVDIFFDKYRIRRLILTNDAKEFVFIKTN
3S8J_4_k12
0
-2.9
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6857384
P0DOX7
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OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O
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5OPJ_1_k12
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s660
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4NDF_2_k12
1
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12473
O82413
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O=C(O)c1ccc[nH]1
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1W61_1_k12
2
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8892
P29274
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH3]
CCCCCC(=O)O
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8A2P_1_k12
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753
P16184
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5VZ5_1_k12
0
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174
P43405
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3TZI_1_k12
0
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1RE5_1_k12
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753
P06276
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2CIK_1_k12
0
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446875
Q3Z3L4
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O[C@H]1[C@H](O)COC[C@@H]1O
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2Y64_1_k12
0
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753
P56817
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5UNN_1_k12
0
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284
Q3YY33
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1TRG_3_k12
0
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679
P00918
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5WLV_3_k12
0
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5287702
Q2M2I8
[CH2][Branch1][S][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][CH2][NH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][H]
NC(=[NH2+])NCCC[C@H](N)C(=O)O
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3PMI_1_k12
0
-4.9
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448009
P58154
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
NC(CCO)(CCO)CCO
MdEpLpMvMvAlIvGvYvLlGvLvAlLqVvLvGlSvLvVqAvKvIvAcEvKvLvKvIhPqDsIqPlLsLlLlLvLlGlLlIcIcGaPqFvLpQvIvIdPySqDvSvAlMlEvIsFcElYpAcGqPvIlGlLlIlFlIqLlLlGlGlAqFqTvMdRaIcSvLpLcKvRvVpIvKvTvVlVvRlLcDlTpIqTlFlLqIqTlLlLlIlSlGlFcIlFlNcMvVlLvNvLhPdYsTpSdPlVlGsYsLlFlGsAlIlTqAsAaTfDaPqAvTlLcIvPvVlFcSvRvVvRvTpNdPvEnVlAnIvTsLlEsAsEsSrIsFsNn...
MELMMAIGYLGLALVLGSLVAKIAEKLKIPDIPLLLLLGLIIGPFLQIIPSDSAMEIFEYAGPIGLIFILLGGAFTMRISLLKRVIKTVVRLDTITFLITLLISGFIFNMVLNLPYTSPVGYLFGAITAATDPATLIPVFSRVRTNPEVAITLEAESIFNDPLGIVSTSVILGLFGLFSSSNPLIDLITLAGGAIVVGLLLAKIYEKIIIHCDFHEYVAPLVLGGAMLLLYVGDDLLPSICGYGFSGYMAVAIMGLYLGDALFRADDIDYKYIVSFCDDLSLLARVFIFVFLGACIKLSMLENYFIPGLLVALGSIFLAR...
4CZB_1_k12
0
-3.3
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51049649
P29476
[CH0][Branch2][Ring1][Ring1][CH2][NH0][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH0][Ring1][#Branch1][CH2][CH0][Ring1][#Branch2][=OH0][=CH1][CH1][=CH0][CH0][=Branch1][O][=CH0][Ring2][Ring1][C][CH0][=Branch1][C][=OH0][OH0][H][OH0][CH2][OH0][Ring1][#Branch2]
O=C(O)c1c(CN2C(=O)Cc3ccc(Cl)cc32)ccc2c1OCO2
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3NF9_3_k12
2
-6.9
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679
C3LQF1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
GdVaPaTkYeGaAaIfIeLaDaEaTvLnEfNkVtLkLwVfQaGwYdLdAvKrSgGfWtGaFgPqKmGdKgVdNdKpEpEhAdPrHlDvCrAhAqRvEsVqFcEqEaTwGvFdDgIcKnDvYfIfCdKvDvDaYwIdEwLdRqIdNpDnQyLiAyRiLhYtIyIgPyGhIhPhKpDpTdKhFtNdPhKnTcRcRnEtItRdNdImEdWmFdSgIlEvKpLdPdClHdRfNdDaMvTvPvKvSpKdLgGdLgAdPdNdKrFhFvMnAhInPpFcInRvPvLvRvDvWsLcSvRvRvFpGd
GVPTYGAIILDETLENVLLVQGYLAKSGWGFPKGKVNKEEAPHDCAAREVFEETGFDIKDYICKDDYIELRINDQLARLYIIPGIPKDTKFNPKTRREIRNIEWFSIEKLPCHRNDMTPKSKLGLAPNKFFMAIPFIRPLRDWLSRRFG
5QP8_4_k12
0
-1.7
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753
Q02899
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MAVQILRDRSRAAVQKVVLGATKDQGGTRSHTIVVGGDAALPFHHFEGEIVNRPVIGMEVQDIVPDWPDVLKDPFTDVINEPGRWAQKCVAEYGADLIYLKLDGADPEGANHSVDQCVATVKEVLQAVGVPLVVVGCGDVEKDHEVLEAVAEAAAGENLLLGNAEQENYKSLTAACMVHKHNIIARSPLDINICKQLNILINEMNLPLDHIVIDPSIGGLGYGIEYSFSIMERIRLGALQGDKMLSMPVICTVGYEAWRAKEASAPVSEYPGWGKETERGILWEAVTATALLQAGAHILLMRHPEAVARVKENIDQLMVS...
4DJD_1_k12
0
-2.1
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s897
P00415
[C@@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][#Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0...
CCCCCCCC=CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
7VUW_4_k12
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15825645
P07550
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Q49174
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s166
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1QJW_1_k12
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s782
P0DOX7
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5T5U_1_k12
1
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753
P00918
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5FLR_2_k12
0
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176
671788
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2NR5_2_k12
0
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94287
P18434
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CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
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6JXJ_2_k12
2
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s626
P03372
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5UFX_1_k12
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s725
Q07982
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5A05_2_k12
1
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753
492268
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7KHL_2_k12
0
-3.7
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8117
P34736
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SVDQKAISTIRLLAVDAVAAANSGHPGAPLGLAPAAHAVFKKMRFNPKDTKWINRDRFVLSNGHACALLYSMLVLYGYDLTVEDLKKFRQLGSKTPGHPENTDVPGAEVTTGPLGQGICNGVGIALAQAQFAATYNKPDFPISDSYTYVFLGDGCLMEGVSSEASSLAGHLQLGNLIAFWDDNKISIDGSTEVAFTEDVIARYKSYGWHIVEVSDADTDITAIAAAIDEAKKVTNKPTLVRLTTTIGFGSLAQGTHGVHGAPLKADDIKQLKTKWGFNPEESFAVPAEVTASYNEHVAENQKIQQQWNELFAAYKQKYPE...
5XT4_1_k12
0
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s789
P38585
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7A1U_3_k12
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679
O52866
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8R6V_1_k12
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5288834
Q5HII6
[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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2YAH_1_k12
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s653
P00519
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Cc1ccc(NC(=O)c2ccc(CN3C=CN(C)CC3)cc2)cc1NC1NC=CC(C2=CC=CNC2)N1
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6NPU_4_k12
1
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17472
P25311
[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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3ES6_3_k12
0
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89179514
Q48473
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Cc1c(CC=O)c(=O)oc2cc(O)ccc12
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1CJF_1_k12
0
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s434
P9WNX1
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4UEU_1_k12
1
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753
P49077
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6YWJ_2_k12
0
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s659
P40261
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C[C@@H](O)[C@@H](C=O)[C@H]1CC(SCCNCN)=C(C(=O)O)N1
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3BFC_1_k12
2
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6973
Q01782
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Cc1ccc(O)c(C(=O)O)c1
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5RT9_2_k12
2
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90655273
D4AL26
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OS(O)(O)CCN1CCOCC1
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MRFRDRRHAGALLAEALAPLGLEAPVVLGLPRGGVVVADEVARRLGGELDVVLVRKVGAPGNPEFALGAVGEGGELVLMPYALRYADQSYLEREAARQRDVLRKRAERYRRVRPKAARKGRDVVLVDDGVATGASMEAALSVVFQEGPRRVVVAVPVASPEAVERLKARAEVVALSVPQDFAAVGAYYLDFGEVTDEDVEAILLEWAG
1WD5_1_k12
0
-3.3
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s171
Q9K3S8
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=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][Ring1][#C][C@H...
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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NAGTELLLQSFERRFLAARTLRSFPWQSLEAKLRDSSDSELLRDILHKTVKHPVCVKHPPSVKYARCFLSELIKKHEAVHTEPLDELYEALAETLMAKESTQGHRSYLLPSGGSVTLSESTTGLVTWDAALYLAEWAIENPAVFTNRTVLELGSGAGLTGLAICKMCRPRAYIFSDCHSRVLEQLRGNVLLNGLSLEADITAKLDSPRVTVAQLDWDVATVHQLSAFQPDVVIAADVLYCPEAYYSLVGVLRRLAACREHQRAPEVYVAFTVRNPETCQLFTTYLGRAGIRWEVEPRHEQKLFPYEEHLEMAMLNLTLNA...
8FZB_1_k12
1
-8.4
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s901
P0C0Y9
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Branch2][CH1][Branch1][Ring1][OH0][CH3][OH0][H][CH0][=CH0][NH0][Branch1][C][H][CH0][=Branch2][Branch1][=C][=CH1][CH0][=N+1][Branch1][C][H][CH0][=Branch2][Ring2][=Branch1][=CH1][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][Ring1][CH2][CH3][=CH0][Branch2][Ring1][Ring1][CH1][=CH...
CCc1c(C)c2cc3[nH+]c(cc4[nH]c(c(CCC(O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c4C)c4c5[nH+]c(cc1[nH]2)C(C)=C5[C@H](O)[C@@H]4C(O)OC)C(C)=C3C(C)O
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGINGAEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLL...
2UWT_4_k12
1
-10.1
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s300
O94768
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1SB8_2_k12
1
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1110
Q9KMV8
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
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4ME4_1_k12
0
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90655273
Q8BHN3
[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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MGPVMLNVEGCELDAEEREILAHPLVGGLILFTRNYHDPEQLRELVRQIRAASRNHLVVAVDQEGGRVQRFREGFTRLPAAQSFFALHGLEEGGRLAQEAGWLMASEMIAMDIDISFAPVLDVGHISAAIGERSYHADPAKALAMATRFIDGMHDAGMKTTGKHFPGHGAVTETPCDPRPETDIRGKDMSVFRTLISENKLDAIMPAHVIYRAIDPRPASGSPYWLKTVLRQELGFDGVIFSDDLSMGSYAERAQASLDAGCDMILVCNNRKGAVSVLDNLSPIKAERVTRLYHKGSFSRRELMDSARWKTASAQLNQLH...
4GVG_1_k12
0
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6503
Q5AR53
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NC(CO)(CO)CO
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7XUB_1_k12
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6386
Q92974
[C@][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
CC(C)(C)O
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4IOB_2_k12
0
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s826
P00690
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s654
P08709
[CH1][=CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][H][CH1][=CH0][Branch2][Ring1][N][NH0][Branch1][C][H][CH1][CH0][=CH0][Branch1][#Branch2][NH0][Branch1][C][H][CH1][=CH0][Ring1][=Branch1][ClH0][NH0][Branch1][C][H][CH2][NH0][Ring1][N][H][CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH...
CNS(=O)(=O)c1ccc(N2CCOCC2)c(NC2NCNc3[nH]cc(Cl)c32)c1
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DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHTNETKFEMTKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKGSILWMAPEVIRMQDPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPTFPQILASIETLAR
4YHT_1_k12
1
-10.6
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GLG_1_k12
0
-1.8
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s613
P29476
[CH2][Branch2][Ring1][Branch1][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH3]
CC(C)=CCCC(C)CCCC(C)=CCCC=C(C)CCCC(C)CCCC(C)C
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TGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAVGFGLILLRSRAIFGEAE
7Z0E_2_k12
2
-5
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444205
Q99JB4
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5TZN_1_k12
2
-5.4
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177
P30419
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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6SK2_3_k12
0
-2.5
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s134
P00918
[CH0][Branch2][Ring1][Branch1][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N][=CH0][Branch1][C][CH3][CH0][Branch2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][C@H1][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH1][Ring...
COc1cc(C2=C(C)C(c3ccc(C4CCN(C)CC4)cc3)=CNC2)cc(OC)c1OC
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RTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S80_1_k12
2
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s696
Q38PU7
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6Q54_5_k12
1
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s657
P29274
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6A2W_2_k12
2
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73942
674396
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CC(=O)Nc1ccc(C=O)cc1
RdVvAvRvLvEvKvKvVvSvAvLvEvKvKvVvAvLcEvKvEvVvAvRvLvKcKvLvVvGpEd
RVARLEKKVSALEKKVALEKEVARLKKLVGE
3W92_2_k12
0
-2.9
[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]
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174
P0AFV7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdVvRvNlVvDlVlKlSvRlIlMvDvQlYlAvDvWqKfGqVqRaYdRdLvGpGdSqTdKsKvGhIyDfSfSqGnFsVlQqRvTsFcRcEvQrFpGvLdEhLfPdRrSdTpYvErQnQvEpMaGaKaSwVdSdRpSvNrLdRgTfGqDkLkVwLwFfRlAdGdSdTvGrRiHgViGfItYdInGdNpNqQkFtVwHgAqSdTnSvSgGgVtIdIiSdSgMcNpEdPvYvWnKvKvRgYtNdEtAiRhRhVhLpSd
MVRNVDVKSRIMDQYADWKGVRYRLGGSTKKGIDSSGFVQRTFREQFGLELPRSTYEQQEMGKSVSRSNLRTGDLVLFRAGSTGRHVGIYIGNNQFVHASTSSGVIISSMNEPYWKKRYNEARRVLS
7V6U_1_k12
0
-2
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5288834
P17211
[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
EdQqAaCwDpIvCcRvLvKvKvLdKdCwSpKpEdKpPdKaCtAdKvCcLvKvNvNvWhEpCtRdYpSdPdKdTdKdRdSpPdLpTdRvAvHvLvTvEvVvEvSvRvLvEvRvLvEvQvLvFvLcLvIvFpPvRdEdDdLpDvMvIlLvKpMdDdSdLdQvDvIsKvAvLvLvTvGvLdEdQdAaCwDpIvCcRvLvKvKvLdKdCwSpKpEdKpPpKhCtApKcCcLvKpNvNpWhEdCtRdYdSdPdKdTdKdRdSdPdLpTdRpAvHvLvTvEvVvEvSvRvLvEvRvLvEvQvLvFvLvLvIpFdPpRvEvDvLvDv...
EQACDICRLKKLKCSKEKPKCAKCLKNNWECRYSPKTKRSPLTRAHLTEVESRLERLEQLFLLIFPREDLDMILKMDSLQDIKALLTGLEQACDICRLKKLKCSKEKPKCAKCLKNNWECRYSPKTKRSPLTRAHLTEVESRLERLEQLFLLIFPREDLDMILKMDSLQDIKALLTGL
3COQ_1_k12
0
-2.6
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8172
P03147
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
SdMlNdPdPdPdPdEdTlSdNdPpNpKqPdKfRdQdTwNlQlLlQvYcLcLqRpVpVlLlKvTvLlWcKpHdQpFlAqWvPcFqQlQdPwVdDdAcVvKvLvNvLpPsDcYlYcKvIfIqKvTpPtMaDgMsGvTsIlKnKsRnLsEvNvNrYrYdWhNdAnQvEvCsIvQvDrFlNvTsMnFlTvNsCcYvIrYpNdKdPpGpDdDpInVnLvMsAsEvAvLsEvKvLvFsLvQvKsIvNvEpLrPdTdEiEd
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4O78_1_k12
0
-2.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
17472
P10586
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
HdMqGfSkIdPfIlTvDcLlAvDvNvIlEvRvLcKpApNpDvGrLpKnFlSvQvElYvEvSpIqDaPlGpQdQdFfTdWqEvNlScNpLdEpVvNnKvPvKlNaRpYdAnNpVfIaAfYtDpHvSfRaVqIfLaTdSdIdDpGpVdPpGsSrDrYdIhNrAwNgYfIaDaGfYaRvKrQgNsAqYaIiAfTaQaGqPgLdPpElTcMlGlDvFvWvRsMsVcWvEvQlRqTfAaTeVeVeMeMeTeRdLcEdEaKpSnRhVgKqChDdQdYsWaPdApRaGaTwEdTdCrGnLqIkQiVkThLwLdDdTwVaEfLwAaTf...
HMGSIPITDLADNIERLKANDGLKFSQEYESIDPGQQFTWENSNLEVNKPKNRYANVIAYDHSRVILTSIDGVPGSDYINANYIDGYRKQNAYIATQGPLPETMGDFWRMVWEQRTATVVMMTRLEEKSRVKCDQYWPARGTETCGLIQVTLLDTVELATYTVRTFALHKSGSSEKRELRQFQFMAWPDHGVPEYPTPILAFLRRVKACNPLDAGPMVVHCSAGVGRTGCFIVIDAMLERMKHEKTVDIYGHVTCMRSQRNYMVQTEDQYVFIHEALLEAATCGHTEVPARNLYAHIQKLGQVPPGESVTAMELEFKLLA...
6KR4_2_k12
0
-4.2
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71563397
O92972
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4JJS_1_k12
1
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s599
P49841
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COCCCNC(=O)C1=C(N)NC=C(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)N1
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4ACH_1_k12
1
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679
P00734
[OH0][=S@@][Branch1][C][CH3][CH3]
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5LCE_4_k12
0
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90655273
Q59288
[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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6YI1_6_k12
0
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s775
P9WPP7
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Brc1ccc2[nH]cc(CCC3C=CNC(N4CCOCC4)N3)c2c1
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ATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNP...
7NQO_3_k12
1
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92136
P86993
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
N[C@@H](CCCC(=O)O)C(=O)O
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GYTVAVVGATGAVGAQMIKMLEESTLPIDKIRYLASARSAGKSLKFKDQDITIEETTETAFEGVDIALFSAGSSTSAKYAPYAVKAGVVVVDNTSYFRQNPDVPLVVPEVNAHALDAHNGIIACPNCSTIQMMVALEPVRQKWGLDRIIVSTYQAVSGAGMGAILETQRELREVLNDGVKPCDLHAEILPSGGDKKHYPIAFNALPQIDVFTDNDYTYEEMKMTKETKKIMEDDSIAVSATCVRIPVLSAHSESVYIETKEVAPIEEVKAAIAAFPGAVLEDDVAHQIYPQAINAVGSRDTFVGRIRKDLDAEKGIHMWV...
3PWS_2_k12
2
-5.1
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753
P01854
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4JSK_4_k12
0
-3.8
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176
P07379
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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RLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVATATWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT
6T7Z_2_k12
0
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753
P00749
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK
7QCG_1_k12
0
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6503
Q86WV6
[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
DdDpHwVaPkVdDfIvTqDvLlLqDqRvAlAqHvDvAvAcRvIvYdPpDqLaDaVeShLeVdPdSaPdTtCfIiIaVtGaLdPsAvGlLsRsLvAlVvDnNlAvIvAcNlAcVcKvHpGqGvAfTsLyVwQyLwSyAwVySqSdRqAfGgViEkIiAkIiDaDtNlGgSnGaVaPpEpGvEcRwQvVvVqFcEvRaFdSdLvGhLrAvLsVnAqQvQrAlQvLvHqGvGwTgAwStLwEdNaShPpLnGhGyAiRiLiViLrRdLgPgGgPdSdSdDvDqHwVaPkVdDfIlTqDvLlLqDqRvAlAqHvDvAvAcRvIv...
DDHVPVDITDLLDRAAHDAARIYPDLDVSLVPSPTCIIVGLPAGLRLAVDNAIANAVKHGGATLVQLSAVSSRAGVEIAIDDNGSGVPEGERQVVFERFSLGLALVAQQAQLHGGTASLENSPLGGARLVLRLPGPSSDDHVPVDITDLLDRAAHDAARIYPDLDVSLVPSPTCIIVGLPAGLRLAVDNAIANAVKHGGATLVQLSAVSSRAGVEIAIDDNGSGVPEGERQVVFERFSLGLALVAQQAQLHGGTASLENSPLGGARLVLRLPGP
1YSR_2_k12
0
-4.4
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8117
D4GU69
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3EJK_2_k12
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4369116
P29474
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6NHF_4_k12
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8178
Q2RM91
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COCCOCCOCCO
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4IOM_1_k12
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s59
A0A0R4IKJ1
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6IRY_1_k12
1
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s223
Q6P9V9
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5ZJ9_1_k12
1
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67333103
Q9C029
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NC(=O)CC[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)C(=O)O
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ELTLDPDTANPRLILSLDLKGVRLGERAQDLPNHPCRFDTNTRVLASCGFSSGRHHWEVEVGSKDGWAFGVARESVRRKGLTPFTPEEGVWALQLNGGQYWAVTSPERSPLSCGHLSRVRVALDLEVGAVSFYAVEDMRHLYTFRVNFQERVFPLFSVCSTGTYLRIWPELTLDPDTANPRLILSLDLKGVRLGERAQDLPNHPCRFDTNTRVLASCGFSSGRHHWEVEVGSKDGWAFGVARESVRRKGLTPFTPEEGVWALQLNGGQYWAVTSPERSPLSCGHLSRVRVALDLEVGAVSFYAVEDMRHLYTFRVNFQER...
8R5B_1_k12
1
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s1024
P9WPP7
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6K6J_2_k12
1
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6323218
P05068
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][N][OH0][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][=Branch2]
CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@@H](CO)O[C@@H]1O
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5E0B_2_k12
1
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8117
P0DTC2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7B62_2_k12
0
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679
P0DTD1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5R4N_1_k12
0
-1.5
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802
P59676
[NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][#C]
O=C(O)Cc1c[nH]c2ccccc12
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PVTLNYANFPPASTFPCIQMEQWAHEVRTRTRGKVDVLTYPGGTLLGARNMLRGVMSGQADIGCISLAYHPGVFPVMSVFELPLGFTSAEAASSVLWELYSGLRPAELERVKVLTMFTSAPSHFMTVTPVRSLRDLQGMEIRGAGTLSAILEKLGATPVSMPMPEVPEAVQKGIIKGLFTSLDVMKDMNFAEMTGHVTRADQAVYPFAVIMNREAWERLSPDVQQVLDGLAAEHAAWTGRYLDAHVQDSMRWAEEKHGVQVHTLPEEDIAAMRRSVQPLFDAWAQRAADKGADPDAVMRTVDALKAQYGG
4PGP_1_k12
1
-8.8
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