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
12000813
P84751
[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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QLLQSGPELEKPGASVMISCKASGSSFTGYNMNWVRQNIGKSLEWIGAIDPYYGGTSYNQKFKGRATLTVDKSSSTAYMHLKSLTSEDSAVYYCVSGMEYWGQGTSVTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRDVVMTQTPLSLPVSLGDQASISCRSSQSLVHRNGNTYLHWYLQKPGQSPKLLIHKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYFCSQSTHVPPLTFGAGTK...
4TUO_2_k12
2
-5.8
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753
P00396
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DFHFSAIFQPTDPHHHQTEFAKVEGSEKYVEEVEVFGRQALKVNPEALTILAHRAFSDVHHFFRKDHLEGWRRAIEDPEASDNDRYVATTLLKNACIAAGRVLPSCQDTGTAIVLGKRGELCWTGGEDEKYLSKGIWNAYRYHNLRYSQTAALDMFKECNTGDNLPAQLDLLAVPGSDYEFLFIAKGGGSANKAYLYQETKALLNPKSLRAFIEEKLKTLGTAACPPYHIALVIGGTSAEMTMKTVKLASCRYYDSLPTTGDKYGRAFRDPEWEKIVMEVAQKSGIGAQFGGKYFAHQARVIRLPRHGASCPVGLAVSCS...
6UO0_1_k12
0
-3.4
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5289414
P24406
[CH0][=CH0][Branch1][S][OH0][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][SH0][CH1][Ring1][=Branch2][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][#C]
N[C@H]1Oc2ccccc2C(O)S1
EdGaKaHeFeVeLeVaHeGaAaCqHaGaGlWvSlWlYvKlLqKcPvLvLsEvAvAvGvHhKhVyTdAsLgDgLfAdAcSaGfTpDhLpRhKhIqElEvLdRqTaLpYcDnYrTlLvPvLvMqEvLvMlEvSpLdSdApDpEhKaVhIeLyVeGaHaSaLqGrGqMlNsLvGlLlAvMqEqKpYcPvQpKrIyYqAaAyVeFyLeAlAyFqMhPaDdSqVpHdNfSqScFvVlLvEvQvYqNvEvRvTdPdApEvNlWqLpDpTwQdFwLaPwYsGdSdPpEvErPtLfTiSkMiFfFrGdPlKvFnLcAcHpKaLfYcQv...
EGKHFVLVHGACHGGWSWYKLKPLLEAAGHKVTALDLAASGTDLRKIEELRTLYDYTLPLMELMESLSADEKVILVGHSLGGMNLGLAMEKYPQKIYAAVFLAAFMPDSVHNSSFVLEQYNERTPAENWLDTQFLPYGSPEEPLTSMFFGPKFLAHKLYQLCSPEDLALASSLVRPSSLFMEDLSKAKYFTDERFGSVKRVYIVCTEDKGIPEEFQRWQIDNIGVTEAIEIKGADHMAMLCEPQKLCASLLEIAHK
1XKL_1_k12
0
-4.9
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6Q03_2_k12
1
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79025
Q9LHT0
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1EU1_1_k12
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5494441
P0DTU3
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2D81_2_k12
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Q08210
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6EHE_2_k12
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s614
Q16644
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3SHE_1_k12
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151261
P94528
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8OT8_2_k12
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2HS5_1_k12
0
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s669
O75874
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6O2Y_3_k12
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s214
P51570
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CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCC1=CC=CNC1
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4GI7_1_k12
1
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s578
Q0QF01
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CC1NC=C(COP(=O)(O)O)C(CN[C@@H](CCC(=O)O)C(=O)O)=C1O
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7VO1_1_k12
1
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174
Q8DIQ1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5RZL_1_k12
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174
O02372
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8R5D_1_k12
0
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174
Q02251
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6EKN_1_k12
0
-2.8
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s599
P0AEX9
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NC1C=CN([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)C(=O)N1
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5W0U_2_k12
2
-7
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753
P02945
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NPNYSFAGKTSSISDLKEVPRKNITLIRGLEVYEGQVSPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMAQDIYCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPL
4FNX_1_k12
0
-3.3
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s634
Q45589
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NC=N1
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7L8N_2_k12
1
-7.1
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172873629
P03420
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5TA4_1_k12
1
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311
Q9L4P2
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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6W89_1_k12
2
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174
P54760
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7C7F_3_k12
0
-2.8
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174
P15813
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8U98_1_k12
0
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s132
P0DX45
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O]...
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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3KXI_2_k12
1
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s64
P17315
[CH0][Branch2][Ring2][#Branch2][OH0][CH0][=CH0][C@H1][Branch2][Ring1][#Branch2][CH1][=CH0][Branch1][=N][OH0][CH2][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring2][Ring1][C][NH0][Branch1][C][H][CH1][=CH1][Ring2][Ring1][#Branch1][=CH0][Branch1][C][FH0][CH1][=CH0][Branch...
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6I2Y_1_k12
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753
P29474
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OCC(O)CO
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7PC3_1_k12
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174
Q9Z2V5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6UO5_1_k12
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s117
Q980Q4
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PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTG...
8AKC_1_k12
1
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444205
P59807
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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VQIGPVTDLHIVNADIVPDGFVRPAVNAGGTFPGPVIAGNVGDNFQIVTFNQLIECSMLVDTSIHWHGEFQKGTNWADGPAFITQCPIIVGNSFSYNFNVPGMAGTYWYHSHLTTQYCDGLRGPFVVYDPNDPDANLYDVDDDTTIITLADWYHVLAKEMGAGGAITADSTLIDGLGRTHVNVAAVPLSVITVEVGKRYRMRLVSISCDPNYDFSIDGHDMTIIETDGVDSQELTVDEIQIFAAQRYSFVLNANQPVGNYWIRANPNSGGEGFDGGINSAILRYDGATTADPVTVASTVHTKCLIETDLHPLSRNGVPGN...
3T6X_2_k12
0
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8117
243574
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MSRGHCILAHGFESGPDALKVTALAEVAERLGWTHERPDFTDLDARRDLGQLGDVRGRLQRLLEIARAATEVVLAGSSLGSYIAAQVSLQVPTRALFLMVPPTKMGPLPALDAAAVPISIVHAWHDELIPAADVIAWAQARSARLLLVDDGHRLGAHVQAASRAFAELLQSL
2QJW_1_k12
0
-2.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
s17
P24021
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
MdRfYqGfHaFqDdDvAvAqRqEkYtVkIgTwTdPlHpTfPlYdPfWfIwNdYwLaGdSlEdQfFkFiSwLtLqStHlQlAqGfGtYfSiFaYgRlDfAcKqMfRaRtLwTaRdYhRdYfNpNdIvPvAgDgAqGaGhRkYwLkYwVkNqDwGvGlDdVtWaTtPqSsWcLpPpVqKvAdDdLfDpHgFwEmAwRiHhGhLqGfYkSiRkItTwGtEhRdNdGqLkKiVwEiTwLiFwFgVdPfLpGpEfNnAkEiVkQiKkViTkViTwNrTqSdDqAfPkKtTkAiTkLiFkSiFkVtEwFtCaLlWrNrAnQvDcDr...
MRYGHFDDAAREYVITTPHTPYPWINYLGSEQFFSLLSHQAGGYSFYRDAKMRRLTRYRYNNIPADAGGRYLYVNDGGDVWTPSWLPVKADLDHFEARHGLGYSRITGERNGLKVETLFFVPLGENAEVQKVTVTNTSDAPKTATLFSFVEFCLWNAQDDQTNYQRNLSIGEVEVEQDGPHGSAIYHKTEYRERRDHYAVFGVNTRADGFDTDRDTFVGAYNSLGEASVPRAGKSADSVASGWYPIGSHSVAVTLQPGESRDLVYVLGYLENPDEEKWADDAHQVVNKAPAHALLGRFATSEQVDAALEALNSYWTNLLS...
3QFY_2_k12
0
-4.3
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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...
753
P08913
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
LdPqTqIfRaKeIeAeIeIeGaAqGaPlSlGsLlVlTlAqKvAlLqLvAvEvKvAqFhDnQaVyTaLyFeEhRqRaGqSdPhGhGpVlWlNpYaTdSpTdLaSqNpKdLaPdVvPaSfTfNdPqIlLdTdTrEaPfIdVdGdPpApAdLfPtVhYrPhShPlLdYaRdDfLdQwTaNlTaPfIqEvLpMfGdYaCpDpQdShFfKdPpQpTaLaQrFgPhHgRsHvTsIvQsEvYvQsRcIvYsAcQpPvLvLvPvFrIyKdLyAsTkDaVwLaDaIwEdKcKdDdGqSwWiVkViTwYiKfGrTrKdApGpStPdIiSd...
LPTIRKIAIIGAGPSGLVTAKALLAEKAFDQVTLFERRGSPGGVWNYTSTLSNKLPVPSTNPILTTEPIVGPAALPVYPSPLYRDLQTNTPIELMGYCDQSFKPQTLQFPHRHTIQEYQRIYAQPLLPFIKLATDVLDIEKKDGSWVVTYKGTKAGSPISKDIFDAVSICNGHYEVPYIPNIKGLDEYAKAVPGSVLHSSLFREPELFVGESVLVVGGASSANDLVRHLTPVAKHPIYQSLLGGGDIQNESLQQVPEITKFDPTTREIYLKGGKVLSNIDRVIYCTGYLYSVPFPSLAKLKSPETKLIDDGSHVHNVYQH...
2GVC_2_k12
0
-4.5
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[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...
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
8900
Q8U3H1
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
MdIdTdClGvQlVlScSvSqLqAvPlCcIlPvYcVqRqGpGnGdAdVdPdPpAsCnClNrGsIvRvNvVqNvNvLvAqRdTdTlPvDsRqQlAvAnClNvCsLlKlQvLvSvAvSvVrPdGrVgNhPqNvNrAqAqAcLpPcGvKvCsGvVhSdIdPpYdKgIsSdApSpTdNdCsAvTvVgKd
MITCGQVSSSLAPCIPYVRGGGAVPPACCNGIRNVNNLARTTPDRQAACNCLKQLSASVPGVNPNNAAALPGKCGVSIPYKISASTNCATVK
2B5S_2_k12
0
-4.2
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52949690
P03369
[C@@H1][Branch2][Ring2][C][CH2][NH0][Branch2][Ring1][#Branch1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][#Branch1][NH0][Branch2][Ring1][C][CH0][=Br...
CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
PdQdIdTdLpWpKdRfPqLwVfTwIkRaIfGpGnQdLiKdEiAeLgLaDdTaGpAdDqDaTwVeLaEeEdMdNdLdPdGdKdWwKdPwKdMwIdGaGdIpGvGgFiIdKiVwRtQkYdDfQqItPwImEqItCvGnHaKiAdItGtTiVyLtVyGdPdTdPpVhNgIyIhGyRpNvLgMcTvQsIrGpCdTdLdNdFdPdQdIaTdLvWpKdRfPqLwVfTwIkRdIfGpGpQdLiKfEtAeLgLaDdTaGvAaDaDaTwVeLaEeEaMdNdLdPdGdKdWwKdPwKdMwIdGaGdIpGpGgFiIdKiVwRtQwYdDfQq...
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLMTQIGCTLNFPQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLMTQIGCTLNF
4Q1W_2_k12
1
-9.9
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8172
Q2QRV3
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4KVK_3_k12
0
-3.7
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNsFiLwViQgArGpNnVdQtLwRgVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYdDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GM5_1_k12
0
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867
P04637
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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2Y4L_2_k12
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s643
P79800
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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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5XCO_3_k12
1
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137088
P38501
[CH1][Branch1][Ring1][OH0][H][=CH1][OH0][H]
OC=CO
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2FD6_2_k12
0
-2.3
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s658
P9WKI7
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=...
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]3O)C2NCN1
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TMERITVNLGERSYPISIGAGLFANPALLSLSAKQKVVIVTNHTVAPLYAPAIISLLDHIGCQHALLELPDGEQYKTLETFNTVMSFLLEHNYSRDVVVIALGGGVIGDLVGFAAACYQRGVDFIQIPTTLLSQVDSSVGGKTAVNHPLGKNMIGAFYQPKAVVIDTDCLTTLPAREFAAGMAEVIKYGIIYDSAFFDWLEAQMEALYALDEQALTYAIARCCQIKAEVVAQDEKGIRALLNLGHTFGHAIEAHMGYGNWLHGEAVSAGTVMAAKTAQLQGLIDASQFERILAILKKAHLPVRTPENMTFADFMQHMMRD...
3OKF_1_k12
1
-9.9
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174
P28037
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
KdReIeAeIeVeGaAlGaQlSlGrLlQlLlGlLlGlLqLlAvAvGpYyEaVyTeMyFeSyNqRdTaGlElDcIlRlRpGfKfVfMdSdSqQqCwMaFdDdTvSlLvQvIlEcRvDvLsGvLqDpHpWcAvSvDfCkPaTwVaDfGwIaGwLeAfVePcHdPpEpQdKpGqAdKtVpIfDtWdAmAaRtLaNpAdStAiQaSgVeDtQrRsLpKrIsPsAvWsMvDvEvFsQvKvKsGpGyEhLyVdFyKdDpAdGdIlDvEvLvEvAvCdTlQvSvHgDlLaTyLeVyAaShGfKpGdEpIrSlKpLlFfEaRfDdAvHv...
KRIAIVGAGQSGLQLGLGLLAAGYEVTMFSNRTGEDIRRGKVMSSQCMFDTSLQIERDLGLDHWASDCPTVDGIGLAVPHPEQKGAKVIDWAARLNASAQSVDQRLKIPAWMDEFQKKGGELVFKDAGIDELEACTQSHDLTLVASGKGEISKLFERDAHKSPYDKPQRALALTYVKGMAPREPFSAVCMNLIPGVGEYFVFPALTTTGPCEIMVFEGVPGGPMDCWADVKTPEEHLARSKWILDTFTPWEAERCKDIELTDDNGILAGRFAPTVRKPVATLPSGRKVLGLADVVVLNDPITGQGSNNAAKCADTYLKSI...
7Z98_1_k12
0
-3.3
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1195
Q02127
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C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O
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6B06_1_k12
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6427115
Q15661
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C=C(C)c1ccc(C)c(O)c1
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4GXM_3_k12
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s411
Q8WWV3
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3WCG_1_k12
2
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2682
Q5XC60
[CH2][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCO
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2J3W_1_k12
2
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174
Q8BND5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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70335
Q8DLK3
[NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][CH0][=Branch1][C][=OH0][NH0][Ring1][Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
Cc1cc(=O)n(-c2ccccc2)[nH]1
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5S3I_1_k12
0
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174
P52700
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6N36_1_k12
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6503
Q07889
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NC(CO)(CO)CO
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2XNJ_3_k12
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3777159
Q8N6T7
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[NH3+]C(CO)(CO)CO
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5QGA_1_k12
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P03300
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OCC(O)CO
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3EPX_1_k12
0
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s579
P00698
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CS(=O)(=O)N[C@H]1C=CC=C2NNC=C21
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5L3A_1_k12
2
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439357
Q51973
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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8J51_2_k12
2
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11533791
P97571
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3DV3_1_k12
1
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s300
P9WJJ3
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3SYT_3_k12
1
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s621
Q9NR97
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CC(C)N1NC(c2cc3cc(O)ccc3[nH]2)C2=C(N)NCNC21
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4JT5_1_k12
1
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8117
P10482
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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9GCI_3_k12
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54108580
Q92835
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5RX2_2_k12
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s491
P0AEX9
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2ZVT_1_k12
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s679
Q5R997
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3IUE_1_k12
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s723
P42330
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1S2C_3_k12
1
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356
Q60860
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
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4NTB_2_k12
0
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679
Q9UGL1
[OH0][=S@][Branch1][C][CH3][CH3]
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5FZH_2_k12
0
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[0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1]
753
P11609
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
LdMaSaLlDvTvAvLqNcEvMlLqSvRpVdTdPaLfTqAdQkEdTkLdPfLlVvQvCqFaGqRfIfLfAnSfDfVdVfSfPpLfDkVvPvGnFfDkNaSfAqMaDqGfYkAfVdRaLlAvDlIlAvSvGqQdPfLaPaVaApGeKeSfFeAlGpQhPgYpHpGdEdWdPdApGnThCiIhRgIyMhTtGnAtPhVrPdEpGnCgEfAfVgVdMhQcEvQaTwEdQaMdDpNvGgViRgFgTdAdEnVtRdStGpQyNrImRdRgRiGnEnDpIhShAgGrAdVgVpFdPgAgGqTdRgLdThTpAvEpLsPvVvIsAvSv...
LMSLDTALNEMLSRVTPLTAQETLPLVQCFGRILASDVVSPLDVPGFDNSAMDGYAVRLADIASGQPLPVAGKSFAGQPYHGEWPAGTCIRIMTGAPVPEGCEAVVMQEQTEQMDNGVRFTAEVRSGQNIRRRGEDISAGAVVFPAGTRLTTAELPVIASLGIAEVPVIRKVRVALFSTGDALQLPGQPLGDGQIYDTNRLAVHLMLEQLGCEVINLGIIRDDPHALRAAFIEADSQADVVISSGGVSVGEADYTKTILEELGEIAFWKLAIKPGKPFAFGKLSNSWFCGLPGNPVSATLTFYQLVQPLLAKLSGNTASG...
2NQS_1_k12
0
-2.2
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174
Q16539
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VSLDQAILILVVAAKLGTTVEEAVKRALWLKTKLGVSLDQALRILSAAANTGTTVEEAVKRALKLKTKLGVSLEAALAILSAAAQLGTTVEEAVKRALKLKTKLGVDLETAALALLTAAKLGTTVEEAVKRALKLKTKLGVSLIEALHILLTAAVLGTTVEEAVYRALKLKTKLGVSLLQAAAILILAARLGTTVEEAVKRALKLKTKLGG
8C3W_1_k12
0
-1.7
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5413
P0A334
[N@+1][Branch1][Ring1][CH2][CH3][Branch1][Ring1][CH2][CH3][Branch1][Ring1][CH2][CH3][CH2][CH3]
CC[N+](CC)(CC)CC
LdHlWvRvAvAlGvAvAlTvVvLvLlVvIcVlLlLlAvGlSlYvLvAqVcLvAlEfRaGpAdPpGpAgQdLsIpTdYsPvRvAsLnWvWvSlVvEcTlAlTvTvVnGcYpGpDpLhYdPgVpTgLpWvGnRvCvVsAsVvVcVsMnVcAsGsIvTvSsFvGvLsVnTvAvAvLvAvTvWvFvVvGvRvEvQvEvRdLdHlWvRvAvAlGvAvAlTvVvLvLlVvIcVlLlLlAvGlSlYvLvAqVcLvAlEaRaGpAdPpGpAgQdLsIpTdYsPvRrAsLnWvWvSlVvEcTlAlTvTvVnGcYpGpDnLhYdPgVpTg...
LHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWSVETATTVGYGDLYPVTLWGRCVAVVVMVAGITSFGLVTAALATWFVGREQERLHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWSVETATTVGYGDLYPVTLWGRCVAVVVMVAGITSFGLVTAALATWFVGREQERLHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWSVETATTVGYGDLYPVTLWGRCVAVVVMVAGITSFGLVTAALATWFVGREQERLHWRAAGAATVLLVIVLLAGSYLAVL...
1J95_1_k12
0
-4
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132281873
Q02127
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5N2L_1_k12
1
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s103
Q08787
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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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3W3A_1_k12
1
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s478
P36837
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3PQD_2_k12
1
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79025
P33363
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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5XXN_4_k12
2
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77775
P37921
[CH2][Branch1][Ring1][CH1][=OH0][SH0][H]
O=CCS
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1UMY_1_k12
0
-2.1
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s1047
P0A2K1
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2CLF_1_k12
1
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284
P9WK11
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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NPSTTQARVVVDELIRGGVRDVVLCPGSRNAPLAFALQDADRSGRIRLHVRIDERTAGYLAIGLAIGAGAPVCVAMTSGTAVANLGPAVVEANYARVPLIVLSANRPYELLGTGANQTMEQLGYFGTQVRASISLGLAEDAPERTSALNATWRSATCRVLAAATGARTANAGPVHFDIPLREPTPPGRPAGKPWTYTPPVTFDQPLDIDLSVDTVVISGHGAGVHPNLAALPTVAEPTAPRSGDNPLHPLALPLLRPQQVIMLGRPTLHRPVSVLLADAEVPVFALTTGPRWPDVSGNSQATGTRAVTTGAPRPAWLDRC...
5ESS_1_k12
0
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8134
Q8DIQ1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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DIGRSSVRPYLEECTRRFQEMFDRHVVTRPTKVELTDAELREVIDDCNAAVAPLGKTVSDERWISYVGLVLWSQSPRHIKDMEAFKAVCVLNCVTFVWDDMDPALHDFGLFLPQLRKICEKYYGPEDAEVAYEAARAFVTSDHMFRDSPIKAALCTTSPEQYFRFRVTDIGVDFWMKMSYPIYRHPEFTEHAKTSLAARMTTRGLTIVNDFYSYDREVSLGQITNCFRLCDVSDETAFKEFFQARLDDMIEDIECIKAFDQLTQDVFLDLIYGNFVWTTSNKRYKT
8QWS_2_k12
0
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5288834
L0DSL2
[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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4L3X_1_k12
0
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5288834
Q8N4Q0
[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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6UEU_5_k12
0
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444205
P24524
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5TIO_3_k12
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7QHZ_2_k12
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643423
171734
[C@H1][Branch1][=Branch1][CH0][Branch1][C][OH1][=OH0][SH0][CH2][CH2][CH2][Ring1][Branch2]
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7MYB_2_k12
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s917
Q9H2K2
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CC1=C(C2C=CNC(Nc3ccc(N4CCOCC4)cc3)N2)SC(N)N1
MdEvNqFkQaKfVdEaKwIpGaEaGfTpYaGfVtVwYtKfAiRaNgKnLpTpGgEaVtVwAiLkKtKkIdRwLcDpTpEpTpEdGgVdPdSlTlAvIvRqEqIvSvLlLlKvEvLqNdHdPqNaIaVwKhLfLdDdVwIdHdTdEdNtKmLiYiLtViFtEhFdLaHdQaDwLqKvKvFqMlDvAvScApLvTpGaIdPdLvPlLlIlKlSlYaLlFlQsLvLlQvGsLlAvFsCcHvSvHqRqVkLaHqRqDaLdKdPrQrNqLwLgIhNhTqEqGqAhIiKhLgAgDrFsGsLvAmRdArFpGpVpPfVaRfTdYdTv...
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLR
2UUE_1_k12
1
-9.3
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24310
B8XX90
[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][Ring1][OH0][H][CH2][OH0][Ring1][P]
OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
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SVQTAATSWGTVPSIRVYTANNGITERCWDGGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTGAYTATN
7ALF_1_k12
2
-5.8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0]
225936
P15379
[CH3][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)[C@@H](C)O
EdSfVlKvEvFvLqApKvAlKlEvDqFlLvKvKcWlEvNpPpAdQeNdTpAdHdLpDvQqFkEdRfIdKaTfLqGaTaGdSqFfGfRtVwMtLwViKaHrMvEvTvGrNaHiYwAiMkKtIkLgDwKpQvKsVcVvKvLvKvElIlEvHlTvLvNqEqKrRsInLqQrArVhNdFaPpFqLaVwKhLfEdFhSwFyKaDaNqStNiLtYmMtVtMtEhYdAaPqGlGgEfMqFvSlHvLlRlRvIvGqRaFdSaElPvHqAlRlFlYqAlAlQvIvVlLsTvFlEvYnLqHvSsLnDqLkIaYqRqDeLdKdPrEnNqLw...
ESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKEIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGLAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEE...
1XH9_1_k12
0
-2.8
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706
P05024
[CH1][=Branch2][Ring1][Ring2][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
CC(C)=CCCC(C)=CCCC(C)=CCO[P@@](=O)(O)OP(=O)(O)O
FdLaSdLpDpShPpTpYdVdLqYlRvDpRdApEvWcAvDvIfDdPfVaPaQdNcDqGdPdSdPhVdVpQdIdIpYdSdEpKrFqRrDrVlYnDsYvFlRvArVcLvQvRvDvEpRlSdEpRvAnFlKvLsTlRvDnAnIcEvLvNpAvAqNpYvTvVsWlHvFsRnRvVvLsLcRvSvLvQvKnDdLlQvEvEvMlNvYvIlIlAvIvIcElEvQvPvKqNhYpQnVsWlHvHsRnRvVvLsVcEvWvLvKvDdPcSvQcElLvEvFsIlAvDvIsLcNvQvDpAvKqNrYpHsAsWlQvHsRvQlWvVsIcQvEvFvRv...
FLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHSRESDIP...
1SA5_2_k12
1
-7.8
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8117
Q7WUL4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6VDF_1_k12
0
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8172
Q9I9E1
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7YZD_1_k12
0
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53301863
P60932
[CH0][=Branch1][C][=OH0][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH2]
C=CCCCCCCCC(=O)OC[C@H](O)CO
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MHSLLIAAILGVVEGLTEFLPVSSTGHMIIVGHLLGFEGDTAKTFEVVIQLGSILAVVVMFWRRLFGLIGIHFGRPLQHEGESKGRLTLIHILLGMIPAVVLGLLFHDTIKSLFNPINVMYALVVGGLLLIAAECLKPKEPRAPGLDDMTYRQAFMIGCFQCLALWPGFSRSGATISGGMLMGVSRYAASEFSFLLAVPMMMGATALDLYKSWGFLTSGDIPMFAVGFITAFVVALIAIKTFLQLIKRISFIPFAIYRFIVAAAVYVVFF
6FMV_1_k12
0
-4.1
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174
Q9HW02
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6X9F_2_k12
0
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23380348
P26369
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3VAF_2_k12
2
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