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
679
Q9UKK9
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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GPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRD...
5AQV_1_k12
0
-1.8
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4369475
P84751
[CH1][=CH0][Branch1][#Branch2][SH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Ring1][S][CH2][OH0][CH2][CH2][OH0][H]
O=c1[nH]c(=O)n(COCCO)cc1Sc1ccccc1
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MSKSDVFHLGLTKNDLQGATLAIVPGDPDRVEKIAALMDKPVKLASHREFTTWRAELDGKPVIVCSTGIGGPSTSIAVEELAQLGIRTFLRIGTTGAIQPHINVGDVLVTTASVRLDGASLHFAPLEFPAVADFECTTALVEAAKSIGATTHVGVTASSDTFYPGQERYDTYSGRVVRHFKGSMEEWQAMGVMNYEMESATLLTMCASQGLRAGMVAGVIVNRTQQEIPNAETMKQTESHAVKIVVEAARRLLKSDVFHLGLTKNDLQGATLAIVPGDPDRVEKIAALMDKPVKLASHREFTTWRAELDGKPVIVCSTGI...
1U1D_1_k12
1
-9.1
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31275
Q9X5T6
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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GPLGSARRLYVGNIPFGITEEAMMDFFNAQMRLGGLTQAPGNPVLAVQINQDKNFAFLEFRSVDETTQAMAFDGIIFQGQSLKIRRPHDYQPLPGAHKLFIGGLPNYLNDDQVKELLTSFGPLKAFNLVKDSATGLSKGYAFCEYVDINVTDQAIAGLNGMQLGDKKLLVQRAS
3VAG_2_k12
0
-2.1
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149530519
O48661
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5RUP_1_k12
2
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176
P03366
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3MGB_2_k12
0
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753
Q9ERZ3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6RG4_1_k12
0
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s675
Q3Z3M7
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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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TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRK
3SGY_1_k12
1
-11.4
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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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IIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRNETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKD...
1P0P_3_k12
0
-3.1
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174
800022
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3U24_1_k12
0
-2.4
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38989155
P44849
[C@@H1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][CH2][CH2][CH2][OH0][Ring1][#Branch2]
NC[C@@H]1CCCCO1
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8CFC_3_k12
0
-3.3
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176
Q86U86
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7FAK_4_k12
0
-2.7
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4PTT_2_k12
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174
B1MHW4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1VK5_1_k12
0
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s423
P05656
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O=C1NC(O)C(F)=CN1CC1=CN([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)NN1
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4G90_1_k12
1
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s930
O67185
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Cc1ccc(CC(=CCO[P@](=O)(O)OP(=O)(O)O)CO)cc1
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6J06_1_k12
2
-6.9
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8117
P00734
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7XC8_1_k12
0
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s149
P03459
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O=C(O)[C@@](O)(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)OP(=O)(O)O
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2NXG_2_k12
1
-8.2
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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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MPRVLVTGALGQIGTDLSLALRDKFGADSVLVSDVVEPGAKHPLAGLKGVEKLDCLDSNGFEKLVKEFKPTWMYHLPAIMSVRGEAEPDLAMDINVNTTRYALELARKYNIRIFIPSTIAAFGDKCGKTMTKDDTIMNPSTVYGVTKVYTELLGTWYRQKYGVDFRSVRLPGIISAATLPGGGATDYAIHMYHSALLQKKCVCPVLPYESLPMMYMPDTLNSLVKIMEAPLEKLTRTVYNITGFSFSPSELRFSIERCTDRTIEVEYVEGPAQKIANSWPDSLDDSNARNDWGHQVKYDIDMMSEDMLRQIPILHGLPSL
5K4U_3_k12
0
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s599
O95393
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2IRV_2_k12
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767
P9WGI9
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7C67_1_k12
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151211
P15090
[C@@H1][Branch1][C][CH3][Branch1][Ring1][OH0][H][OH0][H]
CC(O)O
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5CAD_1_k12
0
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647
Q6V4S5
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CC(C)=CCO[P@](=O)(O)OP(=O)(O)O
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3Q1O_1_k12
2
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79025
P94528
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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8BFY_1_k12
2
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753
P26664
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DIQ_1_k12
0
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64960
P42556
[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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4B4F_1_k12
2
-6
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s719
Q13232
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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1ZS6_1_k12
1
-8.6
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s720
C0HJX1
[CH2][NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][Ring2][Ring1][Branch2]
OS(O)(O)CCN1CCN(CCS(O)(O)O)CC1
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MVSVSEIRKAQRAEGPATILAIGTANPANCVEQSTYPDFYFKITNSEHKTELKEKFQRMCDKSMIKRRYMYLTEEILKENPNVCEYMAPSLDARQDMVVVEVPRLGKEAAVKAIKEWGQPKSKITHLIVCTTSGVDMPGADYQLTKLLGLRPYVKRYMMYQQGAFAGGTVLRLAKDLAENNKGARVLVVCSEVTAVTFRGPSDTHLDSLVGQALFGDGAAALIVGSDPVPEIEKPIFEMVWTAQTIAPDSEGAIDGHLREAGLTFHLLKDVPGIVSKNITKALVEAFEPLGISDYNSIFWIAHPGGPAILDQVEQKLALK...
1CML_1_k12
2
-5.3
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753
P39033
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5CAZ_2_k12
0
-4.1
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s46
P15291
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=N][NH0][CH0][=CH0][Branch1][P][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Ring1][=Branch2][H][NH0][Branch1][C][H][CH2][Ring1][=C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][N]...
O=c1[nH]c2c(c(=O)[nH]1)NCN2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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3BPW_1_k12
1
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11957426
Q04771
[CH0][=Branch1][C][=OH0][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH2][CH2][C@H1][Branch1][C][CH3][C@H1][C@@H1][Branch1][C][CH3][C@@H1][Branch1][C][CH3][CH2][OH0][Ring1][#Branch1]
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2IVE_2_k12
2
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356
G5EBR3
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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3RIA_1_k12
0
-4.5
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s705
Q396C5
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2EIM_6_k12
2
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56833488
Q81X75
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3UWD_2_k12
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113218600
Q9BYJ9
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CCN(CC)CCNC(=O)c1ccccc1S
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7QKN_3_k12
2
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s618
Q8A712
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OS(O)(O)CCCN1CCOCC1
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8AZC_1_k12
0
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753
P0A523
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GVTGELRRRADGIWQRILAHPFVAELYAGTLPMEKFKYYLLQDYNYLVNFAKALSLAASRAPSVDLMKTALELAYGTVTGEMANYEALLKEVGLSLRDAAEAEPNRVNVSYMAYLKSTCALEGFYQCMAALLPCFWSYAEIAERHGGKLRENPVHVYKKWASVYLSPEYRGLVERLRAVLDSSGLSAEELWPYFKEASLYELEFWQAAYEGHGVTGELRRRADGIWQRILAHPFVAELYAGTLPMEKFKYYLLQDYNYLVNFAKALSLAASRAPSVDLMKTALELAYGTVTGEMANYEALLKEVGLSLRDAAEAEPNRVN...
2GM7_2_k12
0
-3.5
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174
P02945
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4HOY_4_k12
0
-2.3
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284
P80025
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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SMLIREVRVTPVAFRDPPLLNAAGVHQPWALRTIVEVVTDEGITGLGETYGDLAHLEQVRAAAARLPGLDVYALHRIYRRVADVVGANIVTDMHGLTGSSSRVKTVDRVFAAFEVACLDIQGKAAGRPVADLLGGKVRDAVPYSAYLFYKWAGHPGKPEDRFGPALDPDGIVAQARLLIGEYGFRSIKLKGGVFPPEQEAEAIQALRDAFPGLPLRLDPNAAWTVETSIRVGRALDGVLEYLEDPTPGIDGMARVAAEVPMPLATNMCVVTPEHLPAAVERRPIGVLLIDHHYWGGLVRSAHIATLCATFGIELSMHSNS...
3VC6_1_k12
0
-3
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20364
Q13322
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][OH0][H][CH2][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OCCCCCCC1CCCCC1
FdKdAdGdSdAvKvKvGvAvTvLcFcKvTvRpCpLvQvCqHeTaVaEdKvGvGdPdHgKgVvGhPyNhLnHdGpIqFlGvRaHkSpGqQdAgEpGpYdShYdTdDcAlNcIvKvKdNmVdLrWdDdEpNvNvMvSvEvYcLvTvNdPvAvKvYsIpPpGpTsKqMpAvFvGpGhLdKdKdEvKvDvRvNvDvLvIvTvYvLcKvKvAvSvEd
FKAGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGRHSGQAEGYSYTDANIKKNVLWDENNMSEYLTNPAKYIPGTKMAFGGLKKEKDRNDLITYLKKASE
5T7H_1_k12
2
-6.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s123
221554
[C@H1][Branch2][Ring1][#Branch1][CH0][Branch2][Ring1][C][NH0][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][C@@H1][Ring1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=OH0][Branch2][Ring2][Ring1][CH2][CH0][Branch2][Ring1][=N][NH0][Branch1][C][H][CH2][C@H1][CH2][NH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+...
C[C@@H]1CCN(C(=O)[C@@H](CC(=O)NC[C@@H]2CCCN(C(N)=[NH2+])C2)NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C(=O)O)C1
IdVaEpGwSdDaAdEdIqGlMnSqPqWqQkVkMwLkFfRfKdSvPpQtEdLtLqCeGiAwSgLdIaSfDqRwWkViLkTfAfAqHvCsLaLdYaPpPvWvDdKhNhFdTdEqNvDgLiLkVmRkIgGlKdHwSfRpTdRdYpEpRvNpIgEiKdIiSfMgLwEdKdIkYaIaHpPpRpYqNdWnRpEaNaLrDfRrDgImAiLmMtKtLtKpKdPtVdAdFaSdDsYrIhHdPhVaCaLaPdDdRpEvTvAcAvSvLqLpQdAfGfYhKkGwRkVaTkGfWfGaNfLhKfElTdWdTdApNpVpGdKdGtQtPdSgVtLm...
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
4AYY_2_k12
1
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s628
Q8NAT1
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COC1=C(OC)C(=O)C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)=C(C)C1=O
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2UWT_7_k12
1
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5288845
Q6LZM9
[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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6FPQ_1_k12
0
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s421
Q7K4Y6
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4PSQ_2_k12
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753
P28482
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FV2_1_k12
0
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78410906
P0C0Y9
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COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O
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1RZZ_1_k12
1
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753
P80188
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
4JYU_1_k12
0
-3.3
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90655273
P02794
[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
EdNqLqSlDvVlFlDqIeYaAeIeCaAeCfCeKaVaAdPaTdSdEdGdTpKpNgEdPpFpSpPpRdTrFtRwGfLgGdNdKpGlThLrPlWdKdCdNfSvVvDvMvKvYvFvRvSvVvTqTqYdVdDdEvSvKvYqEvKvLsKvWvKsRlEvRvYvLvRvMvEvKvLeQgNaVeVeVeMeGeRpSsNnWvEvSsIdPdKvQvYqKpPpLpPpNsRyIaNaVeVyLeSdKdTpLdTdKcEvDrVdKpEgKrVhFhIyIhDdSdIvDvDvLvLsLvLdLsKsKpLdKrYyYgKhCyFyIyIyGdGdAaQvVvYqRvEvCcLq...
ENLSDVFDIYAICACCKVAPTSEGTKNEPFSPRTFRGLGNKGTLPWKCNSVDMKYFRSVTTYVDESKYEKLKWKRERYLRMEKLQNVVVMGRSNWESIPKQYKPLPNRINVVLSKTLTKEDVKEKVFIIDSIDDLLLLLKKLKYYKCFIIGGAQVYRECLSRNLIKQIYFTRINGAYPCDVFFPEFDESEFRVTSVSEVYNSKGTTLDFLVYSKV
2BLC_2_k12
0
-4.8
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8117
P0C7B7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MLFLIYRKDRPGSLQVRIDNYAAHLAYLEPLKAKIQVGGPTLGAGTGTDDKDMTGSFLIMEAESWDEVHSFVENDPFTKAGLFAATIVERWKHG
4LBH_1_k12
0
-3.9
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s718
P06608
[C@@H1][NH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH0][Branch1][=N][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][SH0][H][=CH1][NH0][Ring1][#C][H][CH2][CH2][SH0][Ring2][Ring1][Ring1]
O=C(NCCS)C1=CN[C@@H]2SCCN2C1=O
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7AFV_1_k12
0
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54261644
P14350
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH1][=CH1][CH2][OH0][H]
OCC=CCCCO
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4IKF_2_k12
0
-4
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s727
Q9WZY4
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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7KB1_3_k12
1
-8
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6386
Q8TF76
[C@][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
CC(C)(C)O
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4KSG_2_k12
0
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657147
P31572
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2BER_1_k12
1
-7.5
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753
P06109
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4OEV_1_k12
0
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8117
Q9RDT3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7FCN_2_k12
0
-2.7
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8182
Q9SIE1
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC
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GRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIF
1XJI_3_k12
0
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12000813
Q91MA7
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][#Branch2]
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1O
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5VTR_2_k12
2
-5.7
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4UAL_1_k12
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8117
Q9Z2V5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5WGL_1_k12
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174
Q04609
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
DdNqQwCwTkVwQkVfRkLkEkLwGkHkRkAkQdLaRpKpKdPaTpTpEvGrFfTgHmDkWmMkViFfViRdGgPpEpQpCfDaIlQlHlFwVfEqKwVkVwFkWqLaHpDpSpFdPdKpPrRtRdViCdKrEhPpPpYgKmVdEiEdStGhYhAfGwFdIwMiPkImEwVgHaFtKpNaKpEdEpPpRrKiVdCiFdTtYdDgLgFgLaNdLpEdGpNdPgPiVdNiHdLmRdCmEdKmLdTmFdNiNnPgTpTpEsFsRvYvKsLsLvRsArGvGiVdMiVdMd
DNQCTVQVRLELGHRAQLRKKPTTEGFTHDWMVFVRGPEQCDIQHFVEKVVFWLHDSFPKPRRVCKEPPYKVEESGYAGFIMPIEVHFKNKEEPRKVCFTYDLFLNLEGNPPVNHLRCEKLTFNNPTTEFRYKLLRAGGVMVM
6T1J_1_k12
0
-2.7
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174
P42330
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdDpAcTvNvVvVvRvGvLvIvVvEvLvSvNvLvNvRvLvIvMvGvTvHvRvDvLvEvAvFvKvRvLvNvYvRvKvTd
EDATNVVRGLIVELSNLNRLIMGTHRDLEAFKRLNYRKT
8A51_1_k12
0
-1.8
[0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
440641
P00636
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][Branch1]
O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
TdNdIfVcTfLpTlRnFvVvMvEvEvGcRvKvApRdGdTdGpElMvTsQlLqLvNvSlLqClTvAlVvKvAvIlSlTvAcVlRvKcAvGvIvAvHvLqYfGaIaAdGdSdTaNaVdTqGgDhQrVhKgKsLsDqVvLsSlNvDvLsVnIvNvVsLnKqSqSsFlAaTaCaVwLeVaSeEsErDdKqNfAiIdIgVrEdPvEvKsRhGhKfYkVyVkCyFkDhPsLkDfGlSnSvNcIsDvCvLsVaSkIiGkTiIwFmGwIiYaRgKqNdSdTdDdErPdSgErKvDsAlLqQaPfGlRvNrLtVqAkAiGwYmAwLiYs...
TNIVTLTRFVMEEGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVSEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRDVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTEL...
1NUW_1_k12
2
-6.7
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s218
Q9I6J2
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][Branch1]
CC1NC=C(COP(=O)(O)O)C(CN)=C1O
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RTTSQWRELDAAHHLHPFTDTASLNQAGARVMTRGEGVYLWDSEGNKIIDGMAGLWCVNVGYGRKDFAEAARRQMEELPFYNTFFKTTHPAVVELSSLLAEVTPAGFDRVFYTNSGSESVDTMIRMVRRYWDVQGKPEKKTLIGRWNGYHGSTIGGASLGGMKYMHEQGDLPIPGMAHIEQPWWYKHGKDMTPDEFGVVAARWLEEKILEIGADKVAAFVGEPIQGAGGVIVPPATYWPEIERICRKYDVLLVADEVICGFGRTGEWFGHQHFGFQPDLFTAAKGLSSGYLPIGAVFVGKRVAEGLIAGGDFNHGFTYSG...
6S4G_1_k12
1
-7.5
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s682
A2XAZ3
[CH1][=CH0][Branch1][C][FH0][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][CH0][Ring1][=Branch2][=CH0][Branch1][O][NH0][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][=Branch1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][#C][H]
NC1=CC(N2C=CNC2)=C2C=C(F)C=C(O)C2N1
MdNdPdPdPdPdEdTlSdNdPpNvKaPdKfRdQdTdNqQqLlQvYcLcLqRpVpVlLlKvTvLlWcKpHdQpFlAqWvPcFqQlQdPwVhDpAcVvKvLvNvLvPvDcYlYcKvIfIqKpTpPtMaDgMsGvTsIlKnKsRnLsEvNvNsYvYdWpNdApQvEvCsIvQvDrFlNvTsMnFlTvNsCvYpIrYvNdKdPpGpDdDpInVnLvMsAsEvAvLsEvKvLsFsLcQvKsIvNvEdLgPdTd
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT
6LG7_1_k12
1
-7.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
8003
P29473
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH3]
CCCCC
SdDvScApIvNvVvMvKvWvKvTvVvSvTvIvFvLvVvVvVvLvYvLvIvIvGvAvTvVvFvKcAvLvEcQvPvQvEcIvSvQvRvTvTvIvVvIvQvRlEvKvFvLcRvAvHcPvCpVdSdDnQvEcLvDvEvLvIvQvQvIvVvAvAcIqNlAaGdIdIdPpLdGpApScSpNdQdVdSdHcWcDpLpGvSnSvFvFvFqAlGvTlVlIlTlTlIlGrFqGsNnIhSdPdRdTdEpGvGsKvIvFvCsIvIvYsAnLvLvGsIvPvLvFlGvFvLvLlAvGvVlGlDvQvLvGvTvIvFlGvKvGvIvAvKvVvEvDv...
SDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGIIPLGASSNQVSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEWSALDAIYFVVITLTTIGYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAE
6W7E_2_k12
0
-2.6
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444205
619109
[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
SdVfKfLfAaGlNqSaSfLeCdPdVfSdGdWwAdIwYdSaKfDqNlSqVvRqIcGlSlKpGdDfVfFfVfIwRdElPwFeIwSeCdSePlLaEaCiRkTiFkFtLwTgQqGlAgLgLpNpDdKpHsSqNfGpTaIvKdDqRaSdPqYrRiTfLiMwSiCaPgIgGhEhVgPhShPpYvNgSiRgFgEaSgVrAaWsSaAwSeAwCyHyDrGnIpNwWiLwTiIwGgIwShGdPdDqNqGkAiVkAiVfLiKdYtNnGrIhItTdDdTiIdKiSaWpRqNrNgIhLwRhTwQaEsSyEyCwAeCyVhNrGqSkCtFkTtVk...
SVKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESECACVNGSCFTVMTDGPSNGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNNFSIKQDIVGINEWSG...
3TI6_2_k12
0
-3.8
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Q6RUF5
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P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4Y4W_1_k12
0
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679
Q9BRQ3
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5R54_1_k12
0
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15926139
P02945
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O=C1NCNc2ccccc21
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5S1Q_1_k12
2
-5.6
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8172
P81054
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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HMTFVALYDYVASGETDLSFKKGERLQIVGYNHGDWWLAHSLTTGRTGYIPSNYVAPSD
4LE9_1_k12
0
-2.6
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176
Q9JJX7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SSTISFITWNIDGLDGCNLPERARGVCSCLALYSPDVVFLQEVIPPYCAYLKKRAASYTIITGNEEGYFTAILLKKGRVKFKSQEIIPFPNTKMMRNLLCVNVSLGGNEFCLMTSHLESTRGHSAERIRQLKTVLGKMQEAPDSTTVIFAGDTNLRDREVIKCGGLPDNVFDAWEFLGKPKHCQYTWDTKANNNLRIPAACKLRFDRIFFRAGHLIPQSLDLVGLEKLDCGRFPSDHWGLLCTLNVVL
5J3Z_2_k12
0
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985
Q9RZA4
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)O
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4HR5_1_k12
1
-7.1
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174
P22637
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8J6N_1_k12
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7062
P15121
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5QSF_1_k12
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444205
P00469
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1O0V_4_k12
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Q6P9V9
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7AEM_1_k12
1
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92209620
P00489
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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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3SHL_1_k12
1
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s235
P00720
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3AI3_1_k12
1
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753
Q97U96
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4NM7_1_k12
0
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s867
Q3YX23
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COCCOc1cc(Cl)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)C1C=C(C)NO1
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8BDJ_1_k12
1
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s514
Q02104
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COC(=O)N1C[C@@H]2C[C@@H]3O[C@]2(CC2=C3NCN2)C1
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5QXZ_2_k12
2
-5.9
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444205
P03474
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1INF_1_k12
0
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679
P00760
[OH0][=S@@][Branch1][C][CH3][CH3]
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3RXV_1_k12
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171548
Q28041
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O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
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7OUQ_1_k12
1
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12000813
P19573
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5VJL_2_k12
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169972052
Q818Z9
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6OR7_1_k12
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s662
P01008
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CO[C@H]1[C@H](O)[C@@H](C(=O)O)OC[C@@H]1OC
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1SR5_7_k12
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Q8BHN3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5DDE_3_k12
0
-2.3
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73197
Q9LZ06
[CH1][=Branch2][Ring1][C][=CH1][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2]
Oc1cc(O)cc(C=Cc2ccc(O)cc2O)c1
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6SR9_1_k12
1
-7.1
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s586
Q9BPX1
[NH0][Branch1][C][H][CH1][Branch1][S][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][CH3][=CH1][Ring1][=Branch2][CH1][=CH1][CH1][=CH0][Ring1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][=Branch2]
Cc1cc(C2C=CC=C(C(=O)c3ccc(F)c(O)c3)N2)ccc1O
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5L7T_1_k12
1
-10
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439352
Q9I685
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O[C@H](CS)[C@@H](O)CS
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6H2A_3_k12
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439846
P00760
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
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70931
Q13526
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COCCOCCOCCOCCOCCOC
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3KAB_1_k12
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s208
P54760
[CH0][Branch2][Branch1][C][CH0][=Branch1][C][=OH0][OH0][CH2][CH2][OH0][CH2][CH2][NH0][NH1][NH0][Branch1][C][H][CH0][Branch2][Ring1][#Branch2][CH2][OH0][C@H1][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][=CH1][Ring2][Ring1][Branch1][=CH...
CCN(CC)C1=CCC2=C(c3ccccc3C(=O)OCCOCCN3C=C(CO[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)NN3)c3ccc(N(CC)CC)cc3OC2=C1
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7E7T_1_k12
2
-6
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