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
446996
P29473
[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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NLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSMKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSF
3VKO_1_k12
2
-5
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s608
Q96PN6
[NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Branch2][Ring1][#Branch1][C@H1][CH1][=CH0][Branch1][C][ClH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H][CH0][Branch1][S][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][=CH1][Ring2][Ring1][...
COC(=O)c1ccccc1CC1=CN(C)NC1[C@H]1C=C(Cl)NC(N)N1
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8CNH_4_k12
1
-9.7
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753
Q9VYD1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DOW_2_k12
0
-2.7
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12313153
P49187
[C@H1][Branch2][Ring1][=C][OH0][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][C@@H1][Ring1][=N][NH0][Branch1][C][H][H][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#B...
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LAAPPGELTLALTPDDKTLDPASLDRALAILAEHGILVLTGMLRTRLTDQLRTAMLDDLPEVLRQQDVPTNFVPGHVQQDPPVRESLLFPDVLLNPVVYQITHAVLGADARNAVYSGNMNLPGSHEQPVHLDEPHLWPGISHPPYCLCVDVPLIDFTLENGSTEYWPGSHVLNPDECYDERGCVLPAELERRRAVAPPVRFPIPVGSVVIRDGRLWHRGVPNLSAAPRPLLAMTHYTEWFDMPPIQLPDTVKSWVDGSDRHTHAHFVAGDV
6S0V_1_k12
1
-7.4
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753
P01899
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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QLTLDKTDIKILQVLQENGRLTNVELSERVALSPSPCLRRLKQLEDAGIVRQYAALLSPESVNLGLQAFIRVSIRKAKDAREDFAASVRKWPEVLSCFALTGETDYLLQAFFTDMNAFSHFVLDTLLSHHGVQDAQSSFVLKEIKHTTSLPLNHLLTLDKTDIKILQVLQENGRLTNVELSERVALSPSPCLRRLKQLEDAGIVRQYAALLSPESVNLGLQAFIRVSIRKAKDAREDFAASVRKWPEVLSCFALTGETDYLLQAFFTDMNAFSHFVLDTLLSHHGVQDAQSSFVLKEIKHTTSLPLNHLL
2P6S_2_k12
0
-3.1
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s632
P33038
[CH0][=CH0][CH0][=Branch1][=C][=CH1][CH0][=CH0][Branch1][=Branch1][OH0][CH2][OH0][Ring1][Branch1][CH2][Ring1][=Branch2][CH1][=CH1][NH0][Ring1][=N][CH2][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][Ring1][#Branch2][CH2][Ring2][Ring1][=Branch2]
COc1ccc2c(c1OC)CN1C=CC3=CC4=C(CC3=C1C2)OCO4
AdLvWvQvFlRqSvMlIlKcClAqIvPvGpSdHrPcLcMvDqFqNdNqYfGfCqYqCrGhLpGdGgSdGdTdPgVdDfEqLlDsRvClCrEvTlHlDvNvClYlRvDvAlKlNvLpDpSvCdKdFdLdVvDsNgPlYvTvEdSdYfSdYwSdCgSdNpTnEdIiTgCgNdSpKpNgNpApCsEnAvFsInCvNvCsDsRnNsAsAsInCsFnSsKpAiPdYrNdKpEqHrKhNnLdDpTnKvKpYpCd
ALWQFRSMIKCAIPGSHPLMDFNNYGCYCGLGGSGTPVDELDRCCETHDNCYRDAKNLDSCKFLVDNPYTESYSYSCSNTEITCNSKNNACEAFICNCDRNAAICFSKAPYNKEHKNLDTKKYC
4DBK_1_k12
1
-9.4
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8117
500296
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5TUG_1_k12
0
-2.9
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17503468
A0A0H3CMG2
[NH0][Branch1][C][H][Branch2][Ring1][=Branch1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][BrH0][CH1][=CH1][CH0][Branch1][C][BrH0][=CH1][Ring1][Branch2][CH0][=CH1][CH1][=CH1][CH0][Branch1][=Branch2][NH0][CH2][CH2][CH2][CH0][Ring1][Branch1][=OH0][=CH1][Ring1][N]
O=C1CCCN1c1cccc(NS(=O)(=O)c2cc(Br)ccc2Br)c1
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5TI3_2_k12
1
-8.3
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6604749
Q9Z0Y8
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O=C(Nc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
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6USU_2_k12
1
-9.9
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s55
P28820
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NC(C=CO)(CCO)CCO
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7A0Z_2_k12
0
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3776
P21836
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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7AXE_3_k12
0
-2.3
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753
P03372
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4MG9_1_k12
0
-3.1
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679
Q9BZ95
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RCF_3_k12
0
-1.6
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444205
P62695
[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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EQVCTTQAETHPALSWSKCTSGGSCTTQAGKVVLDANWRWTHAYPSGNNCYNGNTWDATLCPDDATCAKNCCLEGADYSGTYGVTTSGNQLTIDFVTQSANKNVGARLYLMASDTAYEEFTLLNNEFSFDVDVSALPCGLNGALYFVSMDADGGASKYPTNLAGAKYGTGYCDSQCPRDLKFISGQANVEGWQPSSNNANTGIGGHGSCCSEMDIWEANSISQALTPHPCETVGQVTCSGDDCGGTYSNNRYGGTCDPDGCDWNPYRLGNHTFYGPGSGFTVDTTKKITVVTQFSSTGINRYYVQNGVKFVQPNASGLSG...
5O5D_1_k12
0
-4.2
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174
P0A2K1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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HRRIHFVGIGGAGMCGIAEVLLNLGYEVSGSDLKASAVTERLEKFGAQIFIGHQAENADGADVLVVSSAINRANPEVASALERRIPVVPRAEMLAELMRYRHGIAVAGTHGKTTTTSLIASVFAAGGLDPTFVIGGRLNAAGTNAQLGASRYLVAEADESDASFLHLQPMVAVVTNIDADHMATYGGDFNKLKKTFVEFLHNLPFYGLAVMCVDDPVVREILPQIARPTVTYGLSEDADVRAINIRQEGMRTWFTVLRPEREPLDVSVNMPGLHNVLNSLATIVIATDEGISDEAIVQGLSGFQG
6X9N_2_k12
0
-2.8
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s183
Q5RD27
[NH0][Branch1][C][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH2][NH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH2][CH2][Ring1][O][SH0][CH1][=CH0][Ring1][P][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=O)N1CCN([C@H]2NC(c3ccccc3)=CS2)CC1
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7Q4R_1_k12
1
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s766
P25321
[OH0][=CH0][OH0][C@][Branch2][Ring1][=Branch1][C@@H1][Branch1][S][CH0][=CH1][SH0][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][Branch2][H][CH2][Ring1][=C][CH2][CH2][CH2][CH2][CH2][Ring1][P]
NC1NC([C@H]2CC(=O)OC23CCCCC3)=CS1
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5N1G_4_k12
1
-8.9
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177
Q4D3W2
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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5JSE_6_k12
0
-1.7
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90655273
P06276
[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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1P0I_5_k12
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123277945
P00720
[CH2][CH0][Branch1][C][ClH0][=CH1][NH0][Branch1][C][H][NH0][Ring1][#Branch1][H]
ClC1=CNNC1
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3HTF_2_k12
0
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867
P25651
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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3N4R_2_k12
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5232593
O25087
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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6OTD_1_k12
0
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1567
P56373
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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7DP4_2_k12
0
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8172
P27338
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3P3V_1_k12
0
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P84751
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Q04771
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444205
P10253
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679
O14965
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SMEMDEKDFAADSWSLAVDSSFLQQHKKEVMKQQDVIYELIQTELHHVRTLKIMTRLFRTGMLEELHLEPGVVQGLFPCVDELSDIHTRFLSQLLERRRQALCPGSTRNFVIHRLGDLLISQFSGPSAEQMCKTYSEFCSRHSKALKLYKELYARDKRFQQFIRKVTRPAVLKRHGVQECILLVTQRITKYPLLISRILQHSHGIEEERQDLTTALGLVKELLSNVDEGIYQLEK
7G8C_2_k12
0
-2.2
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31275
P15291
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
LdPaAaCaPdEpEfSqPpLlLfVdGwPfMaLdIaEdFlNpMdPaVfDdLvEvLvVlAlKvQvNvPvNqVqKaMwGqGaRwYhAaPdRpDpChVhSyPpHaKeVeAeIeIeIePqFdRdNpRpQvEsHlLlKrYsWlLlYsYqLvHvPvVlLvQvRsQrQrLhDgYyGaIyYeVyIeNaQeApGdDdTaIfFgNfRrAqKlLsLvNlVvGsFlQvEvAvLcKvDvYdDvYgTfCkFyVkFySaDyVsDfLkIhPfMrNtDsHvNqAdYrRtCdFdSpQfPkReHqIqSlVaAqMeDvKvFcGvFqShLhPvYdVvQlYqFr...
LPACPEESPLLVGPMLIEFNMPVDLELVAKQNPNVKMGGRYAPRDCVSPHKVAIIIPFRNRQEHLKYWLYYLHPVLQRQQLDYGIYVINQAGDTIFNRAKLLNVGFQEALKDYDYTCFVFSDVDLIPMNDHNAYRCFSQPRHISVAMDKFGFSLPYVQYFGGVSALSKQQFLTINGFPNNYWGWGGEDDDIFNRLVFRGMSISRPNAVVGTTRHIRHSRDKKNEPNPQRFDRIAHTKETMLSDGLNSLTYQVLDVQRYPLYTQITVDIGTPS
2AES_1_k12
0
-3
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s59
P45703
[CH1][Branch2][Ring1][=Branch2][CH2][CH1][=CH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][Branch1][=CH1][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][Ring1][=C][CH2][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring2][Ring1][#Branch1][CH2][CH2][CH1][Ring1][=Branch1][C@H1][Branch1][C][CH3][SH0][CH2][C@][Branch1][Ri...
CCC(O)(CC)CS[C@@H](C)C1CC[C@H]2C(CC=C3C[C@@H](O)C(=CCO)[C@H](O)C3)CCC[C@]12C
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KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLLSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN
3VT4_1_k12
1
-11.8
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753
Q5TJG6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7U04_1_k12
0
-3.2
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174
Q96CA5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GPAFPGMGSEELRLASFYDWPLTAEVPPELLAAAGFFHTGHQDKVRCFFCYGGLQSWKRGDDPWTEHAKWFPGCQFLLRSKGQEYINNIHLTH
3F7H_3_k12
0
-2.3
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s134
P19491
[CH1][=Branch2][Branch1][Ring2][=CH0][CH2][CH2][CH2][C@][Branch1][C][CH3][C@@H1][Branch2][Ring1][#C][C@H1][Branch1][C][CH3][C@@H1][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][C@H1][Branch1][Ring1][OH0][CH3][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH2][CH2][C@@H1][Ring2][Ring1][=C][R...
C=C1[C@H](O)CC(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCCC)CC[C@H](OC)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O
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KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRSPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN
5XPM_1_k12
1
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8134
P19549
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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5XEM_4_k12
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753
695795
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3V88_1_k12
0
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3777159
Q3Z5I8
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[NH3+]C(CO)(CO)CO
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AEITASLVKELRERTGAGMMDCKKALTEANGDIELAIENMRKSGAIKAAKKAGNVAADGVIKTKIDGNYGIILEVNCQTDFVAKDAGFQAFADKVLDAAVAGKITDVEVLKAQFEEERVALVAKIGENINIRRVAALEGDVLGSYQHGARIGVLVAAKGADEELVKHIAMHVAASKPEFIKPEDVSAEVVEKEYQVQLDIAMQSGKPKEIAEKMVEGRMKKFTGEVSLTGQPFVMEPSKTVGQLLKEHNAEVTGFIRFEVGEGIEKVETDFAAEVAAMSK
4PC1_2_k12
0
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90655273
P0DOX5
[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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EVQLVESGGGLVQPGGSLRLSCAASGFTFSSYGMSWVRQAPGKGLELVASINSNGGSTYYPDSVKGRFTISRDNAKNSLYLQMNSLRAEDTAVYYCASGDYWGQGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSDIVMTQSPLSLPVTPGEPASISCRSSQSLVYSNGDTYLHWYLQKPGQSPQLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCSQSTHVPWTFGQG...
5VZX_1_k12
2
-5.1
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43576865
P33334
[NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][Branch1][Branch1][CH2][CH2][OH0][H][C@H1][CH2][CH2][Ring1][Ring1]
O=C(c1cccs1)N(CCO)C1CC1
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7FL1_1_k12
0
-4.6
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123996830
Q5R7D3
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5PH5_2_k12
0
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s822
Q3YY33
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1TLC_3_k12
1
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5288834
P17597
[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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5M6Y_1_k12
2
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s907
O15151
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3OPP_2_k12
2
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753
Q9JJX7
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OCC(O)CO
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4KVW_1_k12
0
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446875
P31224
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O[C@H]1[C@H](O)COC[C@@H]1O
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EASVSIDAKFKAHGKKYLGTIGDQYTLTKNTKNPAIIKADFGQLTPENSMKWDATEPNRGQFTFSGSDYLVNFAQSNGKLIRGHTLVWHSQLPGWVSSITDKNTLISVLKNHITTVMTRYKGKIYAWDVLNEIFNEDGSLRNSVFYNVIGEDYVRIAFETARSVDPNAKLYINDYNLDSAGYSKVNGMVSHVKKWLAAGIPIDGIGSQTHLGAGAGSAVAGALNALASAGTKEIAITELDIAGASSTDYVNVVNACLNQAKCVGITVWGVADPDSWRSSSSPLLFDGNYNPKAAYNAIANAL
1B3W_2_k12
2
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753
P20701
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DPKFEAAYDFPGSGSSSELPLKKGDIVFISRDEPSGWSLAKLLDGSKEGWVPTAYMTPYK
1VA7_1_k12
0
-2.6
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125409
E9QRF2
[C@H1][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][=C]
O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O
MdAqPaLqKcDvVlYcKvNpDfFaLwIeGeNeAeIdSdApEvDcLlEdGdTvRsLvEvLnLrKlMrHhHgDaVeVyTeAhGnNqAcMqKaPqDcAnLaQdPvTdKpGpNdFgTdFcTpAvAvDvAvMvIlDvKsVqLvAvEsGrMhKaMyHeGyHdVaLlVeWeHlQpQsShPhAlWvLlNfTwKdKqDpDpNvNrNdTiVaPgLaGaRqDvEsAnLlDvNsLsRlTvHsIlQlTvVsMcKvHvFcGpNqKsVhIqSeWyDaVyVyNeEqAqMfNaDpNpPaSpNqPlAlDdYlKqAvSrLgRdQcTgPsWnYcQrArIn...
MAPLKDVYKNDFLIGNAISAEDLEGTRLELLKMHHDVVTAGNAMKPDALQPTKGNFTFTAADAMIDKVLAEGMKMHGHVLVWHQQSPAWLNTKKDDNNNTVPLGRDEALDNLRTHIQTVMKHFGNKVISWDVVNEAMNDNPSNPADYKASLRQTPWYQAIGSDYVEQAFLAAREVLDENPSWNIKLYYNDYNEDNQNKATAIYNMVKDINDRYAAAHNGKLLIDGVGMQGHYNINTNPDNVKLSLEKFISLGVEVSVSELDVTAGNNYTLPENLAVGQAYLYAQLFKLYKEHADHIARVTFWGMDDNTSWRAENNPLLFD...
3RDK_4_k12
2
-5.6
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5288834
P18031
[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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SHMMRNRSVRNIVWDIGEKLSDYEKVKEIVNNNPFNELSLSHGIPALCVLYGELNEQYPEQGWDVIGHEYMKRMGEYIEEKGITSLSMFSGVSGIGLSAVCLSNNRSRYGNFISSMNSFIEENIPGFIEILRNKESLNMSDYDVIEGVCGIANYCMLFPNNEEMKQALRLIVGYIIELCKDKTINGLVLPGWYISAENQFSKVDQKLWPEGCFNIGLSHGVPGMLLVLCNSTKCGIHLEDQDDSINKLVDFLIKFHISNDKENYWGSHISLEEYREGKVNSTNSRDAWCYGTPGAAYSVLIAGKYLNNMEYIDEAVNAMK...
8BYK_1_k12
0
-3.7
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s23
O67099
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CC(C)(C)C[C@@H](NC(=O)OCC1=CNCC=C1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
8U9V_1_k12
2
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1567
P20932
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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7L39_1_k12
0
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5288834
Q9L1E4
[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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5ZJ4_1_k12
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177
818236
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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GEIAQTLKEIAKTLKEQAWTLKEIAQTLKGGEIAQTLKEIAKTLKEQAWTLKEIAQTLKG
8B16_1_k12
0
-1.7
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753
Q3HVN1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGTSEFLNKMTESTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTKTVWDWELMN
6ASP_3_k12
0
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15745046
P00431
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][O][Ring1][=Branch1]
c1ccc2c(c1)NCN2
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LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWISSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGYVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQDKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL
4NVE_1_k12
2
-5.8
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176
O15382
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPRRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHR...
2A1H_1_k12
0
-2.6
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444205
P9WGM1
[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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SYSPEPDQRRTLPPGWVSLGRADPEEELSLTFALRQQNVERLSELVQAVSDPSSPQYGKYLTLENVADLVRPSPLTLHTVQKWLLAAGAQKCHSVITQDFLTCWLSIRQAELLLPGAEFHHYVGGPTETHVVRSPHPYQLPQALAPHVDFVGGLHRFPPTSSLRQRPEPQVTGTVGLHLGVTPSVIRKRYNLTSQDVGSGTSNNSQACAQFLEQYFHDSDLAQFMRLFGGNFAHQASVARVVGQQGRGRAGIEASLDVQYLMSAGANISTWVYSSPGRHEGQEPFLQWLMLLSNESALPHVHTVSYGDDEDSLSSAYIQR...
3EDY_1_k12
0
-4.5
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31275
Q6IQ55
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
SdGaFdRdKqMdAaFaPdScGpKlVqElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDcMlLqNpPpNpYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgArGdNpVdQtLwRrVfIdGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlFrTwItKaGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYqDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFSGFRKMAFPSGKVEG...
7MAU_2_k12
0
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s577
A0A0E4AYE7
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8QII_1_k12
1
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s1064
O04385
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5CVV_2_k12
1
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90820720
P02699
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1RWT_2_k12
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176
P0DTD1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6WLC_2_k12
0
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439353
O69315
[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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1KWK_3_k12
2
-5.8
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8117
P02766
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP
5K1N_1_k12
0
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753
P09546
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7E5B_1_k12
0
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s221
O60885
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6H0A_3_k12
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445395
P9WML9
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4HJ3_1_k12
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447053
P06276
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8AM1_2_k12
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867
P9WMK9
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723
Q5SKN7
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2EEO_2_k12
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177
P11473
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7RNI_2_k12
0
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s629
Q5EK40
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3KI4_1_k12
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121233275
P0CZ01
[CH3][N@+1][Branch1][C][CH3][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
CCCCCCCCCCCC[N+](C)(C)CCCS(O)(O)O
NdKeCwDaVeVeVeVeGaGlGaIlSlGsMlAlAlAvKvLvLlHvDvSvGpLtNgVyVfVyLeEhAqRaDqRaVgGhGfRqTwYdTwLdRaNdQdKlVqKrYiVdDtLqGgGfSwYaVaGaPfTpQlNqRlIvLvRvLlAcKvEvLlGpLwEdTkYdKfVfNfEdVqEfRwLaIwHeHaVdKpGlKaSiYdPtFhRdGdPlFdPdPdVdWpNdPpIqTqYvLqDlHlNlNvFvWqRvTvMlDlDvMqGlRvEqIaPaSlDqAaPrWlKpArPpLcAnEqEvWqDlNqMaTfMqKlEvLvLcDvKvLrCgWpTdEpSvAnKs...
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEA...
2XFP_4_k12
0
-3.6
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8146
Q63768
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCO
AdEwYkVkRfAfLqFaDfFdNcGqNpDdEvEqDaLdPtFdKgKgGgDwIiLwRaIfRdDaKpPpEdEdQqWwWtNwAiEaDtSpEvGgKdRiGgMiIdPgVnPvYgViEdKtYdRdAdEdYkVkRfAfLqFaDfFdNcGqNpDpEvEqDaLdPgFdKgKgGgDwIiLwRhIfRdDaKdPpEdEdQfWwWtNwAiEaDgSpEvGgKdRiGhMiIdPgVnPvYgViEgKd
AEYVRALFDFNGNDEEDLPFKKGDILRIRDKPEEQWWNAEDSEGKRGMIPVPYVEKYRAEYVRALFDFNGNDEEDLPFKKGDILRIRDKPEEQWWNAEDSEGKRGMIPVPYVEK
5IH2_2_k12
0
-3.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s930
P42330
[ClH0][CH0][=CH1][CH0][Branch2][Ring1][=Branch1][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][#Branch1][CH3][=CH1][CH0][Branch2][Ring1][C][NH0][Branch1][C][H][C@H1][CH2][C@H1][Ring1][Ring1][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][Ring2][Ring1][N]
CC1=CCNC=C1NC(=O)Cc1cc(Cl)cc(N[C@H]2C[C@H]2C(F)(F)F)c1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTnTqTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNdPhNpYsEvDvLsLvIvRvKdSdNqHvNrFmLwViQgArGpNpVdQtLwRgVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAhNrPpKsTnPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQmCwAgMlRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GGC_2_k12
1
-7.1
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439730
P01889
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C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O
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3W5N_2_k12
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753
Q3YW93
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6JZP_1_k12
0
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131705015
P39900
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7TIH_3_k12
2
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s440
A9CJC9
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4U63_2_k12
1
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s694
P09960
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O=C(C1=CCNC=C1)c1ccc(F)cc1
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VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVY...
3FU0_1_k12
1
-9.3
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174
O95180
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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s58
P42212
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6OGB_1_k12
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174
P00396
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8H8S_3_k12
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90655273
Q3YX23
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OS(O)(O)CCN1CCOCC1
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5KX6_4_k12
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174
Q8GTM0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6B55_3_k12
0
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176
P01635
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5JWB_2_k12
0
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93485721
P00883
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1ZAJ_1_k12
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5288834
P01857
[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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6VSL_2_k12
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753
P19821
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3SYZ_1_k12
0
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62551
Q8I5R7
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6AF2_2_k12
0
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s478
P79800
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5JFO_2_k12
1
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s679
O15178
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5NC5_6_k12
2
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444205
P12497
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5GR9_1_k12
0
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s317
Q84HF5
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CCc1ccc(C2=C([C@H]3NN(C)C4NCNC(N5CC[C@@H](N(C)C)C5)=C43)CNN2C)cc1
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5U7L_1_k12
1
-9.3
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s88
P52895
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5MH4_2_k12
1
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18609349
P05450
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CC(=O)N[C@H]1CO[C@H](CO)[C@H](O)[C@@H]1O
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5X4A_4_k12
0
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138756824
Q8IXJ6
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O=C(O)CCC(=O)NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1
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6R1C_3_k12
1
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132274768
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5W92_1_k12
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4ASG_1_k12
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