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
s612
Q8IBS5
[NH0][Branch1][C][H][C@H1][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][CH1][=CH0][Branch1][S][CH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][OH0][CH1][=CH1][Ring1][#Branch1][CH1][=CH1][Ring2][Ring1][#Branch1]
C1=CC(c2ccc3occc3c2)=C[C@@H](N2CCNCC2)N1
IdVdKdNqGqEdKdWpMpDvRfYkEgIwDhSaLwIpGdKqGdSpFqGgQtVwVtKwAiYaDgRpVvEvQrEaWiVwAiIkKdIwIgKdNlKdKpAvFsLvNvQlAvQvIvEvVvRvLlLlEvLvMlNvKvHdDdTdEpMlKsYvYqIaVwHhLfKpRdHwFdMaFdRpNnHiLiCiLtViFtEhMdLfSaYaNwLqYlDvLvLlRvNvTvNvFlRqGaVdSdLlNvLlTlRlKvFvAlQlQnMvClTsAnLlLvFsLcAvTpPpEsLrSqIkIaHqCqDaLdKaPrErNqIwLtLhCrNdPvKvRdSsArIiKhIgVdDd...
IVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPY...
7AJA_1_k12
1
-9.4
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149747430
P93025
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH2][CH2][CH0][Branch1][C][CH3][=CH1][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC=C(C)CCC=C(C)C=CC1=C(C)CCCC1(C)C
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RPEWIWLALGAALMGLGALYFLVKGMGVSDPDAKKFYAITALVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFG
7Q35_4_k12
1
-10.1
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753
O34453
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5G67_1_k12
0
-4
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73233188
P01008
[CH0][Branch2][Ring2][S][CH0][Branch2][Ring2][O][NH0][Branch1][C][H][C@][Branch2][Ring1][N][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][CH1][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][N][=OH0][CH2][CH2][CH2][CH2][Ring2][Ring1][Branch1][=OH0][=CH1][CH0][=CH0][...
O=C(O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CC(=O)Nc3ccccc3-5)CCCC2)cc1
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SMSYTWTGALITPCYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSVWKDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVCGDDLVVICESAGTQEDEASLRAFTEAM...
3QGF_1_k12
1
-10.6
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3977
P13702
[CH1][=Branch2][Ring1][=N][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C]...
CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C
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YRPSRPSNPRDDWKLWLVVNPGTWLIPLLITFLATALIVHSFVFTHEAYNPLTYNSISGLTEEQAKEFHEQFKVVFTTFVVLAAAAHFLVFLWRPWFMSEYRPSRPSNPRDDWKLWLVVNPGTWLIPLLITFLATALIVHSFVFTHEAYNPLTY
6Q53_1_k12
1
-10.5
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753
Q57U83
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6OHL_1_k12
0
-2.8
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8117
Q5XLE4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8TG3_3_k12
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174
P0DO67
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5T03_1_k12
0
-2.6
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8200
Q02454
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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2BHI_1_k12
0
-2.7
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8117
Q9I685
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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NEIVVYSARADELLKPIAEAYQQKTGTKVTVVSDKAGPLMERLKAEGKNTQADVLITVDGGNLWQATQAGVLRPINSSVLKSNIPSHLRDPKNHWFGLSVRARTIFYNPNKVNPSELSTYADLADPKWKGRLCLRTSNNVYNQSLVATMIANHGQATTDRVVKGWVANLAAAPFANDTALLEAIDAGRCDVGIANTYYYGRLLNSKPQVANNVKVFFANQAGKGTHVNVSGAGVVKHSDNPAEAQKFIEWLSSNEAQRLYADRNFEYPANIQVTPTPAVARWGRFKQDFINVSVAGQNQQKAIMTMKRAGYKNEIVVYSA...
7LI0_3_k12
0
-3
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176
P39900
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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FLTAVSSIDTFLPVLNEAKLQWPTSALAASSEELLGGYVGSQFYLQDGKYMQFQIAGSSNRCELRQMIPDGGSEIGWAVDDGTTHTATSSIVVPEQVDGVEEVTIMQIHSGEAPQLRISWIRSKSLDGVAYEDFIMSTVRIGTGDSSDNFVKTHLADRTAGAMSFQIDVKDSKLTITVNGNVVVNGQDLSFWDGTDSCYFKAGAFNNNPTSESATARIKFAALAWVDH
8C0M_1_k12
0
-2.6
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s166
P06820
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][=Branch1][Branch1][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][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][=C][NH0][CH1][NH0][Branch1][C][H][CH2...
NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@@H](N5CNC6=C(N)NCNC65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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MRIILLGAPGAGKGTQAQFIMEKYGIPQISTGDMLRAAVKSGSELGKQAKDIMDAGKLVTDELVIALVKERIAQEDCRNGFLLDGFPRTIPQADAMKEAGINVDYVLEFDVPDELIVDRIVGRRVHAPSGRVYHVKFNPPKVEGKDDVTGEELTTRKDDQEETVRKRLVEYHQMTAPLIGYYSKEAEAGNTKYAKVDGTKPVAEVRADLEKILG
1AKE_1_k12
1
-13.5
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s101
P9WKD3
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CC(C)N1NC(c2ccc3c(c2)NC(N)O3)C2=C(N)NC(N)NC21
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6GVI_1_k12
1
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445528
P25321
[CH2][SH0][SH0][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring1][Branch2][OH0][H]
O[C@@H]1CSSC[C@H]1O
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DNLPSPQDVADPELPPVRATSWLLDGHLRAYTDDLARRLRGEPNAHLLHFADSQVVTMLSSADPDQQARAQRLLAGDDIPPIVFLPINQPNAHWSLLVVDRRNKDAVAAYHYDSMAQKDPQQRYLADMAAYHLGLDYQQTHEMPIAIQSDGYSCGDHVLTGIEVLAHRVLDGTFDYAGGRDLTDIEPDRGLIRDRLAQA
5JP1_1_k12
0
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53034891
P05164
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CCN1C(=O)c2ccccc2Sc2cc(NC(=O)Cc3ccc(F)cc3)ccc21
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7QRC_2_k12
1
-10.5
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75743
Q56H28
[CH0][=Branch1][C][=OH0][Branch1][#Branch1][NH0][Branch1][C][H][OH0][H][CH2][CH3]
CCC(=O)NO
SdGaAwIaYfVaGaNqYkRtVkVfNqRlHlLpAqTdHpNqDqWvAvNqLwVpWdEdDdSpSlRlDsLiLtViSgSgThTpAdQhGgCdDfTfIaAaRqCdDqCdQqTwGwVwYwYqCaSpSvRvRnKdHiYdPiVwSrFkSdKfPfSaLfIdFwVdEdAdSdEpYsYdPhAtRgYtQrStHgLkMiLkAtVqGaHaSdEdPpGvDqCfGnGtIfLtRdCdQpHrGtVtVqGfItVfSdTdGgGdNpGrLmVtGiFgArDgVpRnDvLvLpWvLsDhEdEd
SGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDEE
7H4Q_1_k12
0
-4.4
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176
A7IQH5
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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NRLKNEVIAITGGGAGIGLAIASAALREGAKVALIDLDQGLAERSAAMLSTGGAVAKGFGADVTKAADITAAITSAEQTIGSLTGLVNNAGIAGFGSVHDADAAAWDRIMAVNVTGTFLASKAALAGMLERHKGTIVNFGSVAGLVGIPTMAAYCAAKGAIVNLTRQMAADYSGRGVRVNAVCPGTVTSTGMGQQLLQARRLAKYPIGRFGTPEDIAEAVIFLLSDQAAFVTGAAFAVDGGMTAI
4GH5_1_k12
0
-2.8
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s546
P36222
[C@@H1][Branch1][=N][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH2][CH2][CH2][NH0][Ring1][=N][C@H1][CH2][CH2][NH0][Branch1][#Branch2][CH1][CH1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][CH2][CH2][Ring1][=N]
Clc1ccc(C[C@@H]2CCCN2C2CCN(C3C=CC=CN3)CC2)cc1
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YKLVCYYTSWSQYREGDGSCFPDALDRFLCTHIIYSFANISNDHIDTWEWNDVTLYGMLNTLKNRNPNLKTLLSVGGWNFGSQRFSKIASNTQSRRTFIKSVPPFLRTHGFDGLDLAWLYPGRRDKQHFTTLIKEMKAEFIKEAQPGKKQLLLSAALSAGKVTIDSSYDIAKISQHLDFISIMTYDFHGWRGTTGHHSPLFRGQEDASPDRFSNTDYAVGYMLRLGAPASKLVMGIPTFGRSFTLASSETGVGAPISGPGIPGRFTKEAGTLAYYEICDFLRGATVHRILGQQVPYATKGNQWVGYDDQESVKSKVQYLK...
8R42_3_k12
1
-10.1
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753
P00720
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OCC(O)CO
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3SB7_1_k12
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446996
P9WPA7
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7KI5_2_k12
0
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176
P16219
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7RZP_3_k12
0
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679
P15379
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5BZK_3_k12
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679
Q56310
[OH0][=S@][Branch1][C][CH3][CH3]
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6RMY_3_k12
0
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s567
P0ABQ6
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4PTH_1_k12
1
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444205
P50401
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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ALPPQKIEVLVLLPQDDSYLFSLTRVRPAIEYALRSVEGLLPPGTRFQVAYEDSDCGNRALFSLVDRVAAARGAKPDLILGPVCEYAAAPVARLASHWDLPMLSAGALAAGFQHKDSEYSHLTRVAPAYAKMGEMMLALFRHHHWSRAALVYSDDKLERNCYFTLEGVHEVFQEEGLHTSIYSFDETKDLDLEDIVRNIQASERVVIMCASSDTIRSIMLVAHRHGMTSGDYAFFNIELFNSSSYGDGSWKRGDKHDFEAKQAYSSLQTVTLLRTVKPEFEKFSMEVKSSVEKQGLNMEDYVNMFVEGFHDAILLYVLAL...
1YK0_1_k12
2
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s581
P00489
[NH0][Branch1][N][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch1][=Branch1][CH0][Branch1][C][OH1][=OH0][=CH1][Ring1][P]
Cc1ccccc1N1C=C(C(=O)O)NN1
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AVGACVLCNSQTSLRCGACIRRPFLCCKCCYDHVISTSHKLVLSVNPYVCNAPGCDVTDVTQLYLGGMSYYCKSHKPPISFPLCANGQVFGLYKVTDFNAIATCDWTNAGDYILANTCTERLKLFAAETLKATEETFKLSYGIATVREVLSDRELHLSWEVGKPRPPLNRNYVFTGYQIGEYTFEKDAVVYRGTTTYKLNVGDYFVLTSHTVMPLSAPTLVPQEHYVRITGLYPTLNISDEFSSNVANYQKVGMQKYSTLQGPPGTGKSHFAIGLALYYPSARIVYTACSHAAVDALCEKALKYLPIDKCSRIIPARARV...
7NNG_1_k12
2
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174
Q8XE87
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7DU3_1_k12
0
-2.5
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s325
Q8CDM1
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH1][=CH1][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1C=COCC1
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5PYE_1_k12
0
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176
Q61420
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3UFU_2_k12
0
-3.1
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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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1DS8_1_k12
1
-8.5
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444205
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59235249
P15207
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CN1C(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)[C@@]1(C)c1ccc(O)cc1
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3V4A_1_k12
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8189
O81155
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QN4_3_k12
0
-3.3
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753
Q6P9V9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdEfPaFaLeIeGeVeSaGeGaTaAqSlGaKrSvSvVlCvAvKvIlVqQvLvLqGpQvNpEpVcQhKwQfVeVeIeLaSeQqDvSqFfYfRdVqLdTdSpEvQqKvAvKcAvLvKvGlQnFhNfFcDlHdPpDnArFgDdNvEvLvIlLlKvTqLlKvEcIlTrEvGqKhTkVdQwItPwVgYaDdFpVvSnHsShRtKdEpEdTtVdTiVdYgPhAtDnVyVyLyFyEyGdInLqAqFqYqSdQpEsVsRvDvLsFhQpMaKyLeFyVrDyTeDdApDvTvRnLvSvRvRvVlLvRvDqIvSvEpRpGpRqDdLsEvQs...
GEPFLIGVSGGTASGKSSVCAKIVQLLGQNEVQKQVVILSQDSFYRVLTSEQKAKALKGQFNFDHPDAFDNELILKTLKEITEGKTVQIPVYDFVSHSRKEETVTVYPADVVLFEGILAFYSQEVRDLFQMKLFVDTDADTRLSRRVLRDISERGRDLEQILSQYITFVKPAFEEFCLPTKKYADVIIPRGADNLVAINLIVQHIQDILNGGP
6N54_1_k12
0
-3
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90655273
P25440
[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
HdHpGdEdNdLpYdFdQdGdMpEfGaKaKeYfTeIeGeTeDeLdTdFqApPqFqEwFyQaDdSpKvGgKdYiIdGhIlDvVvDvLlLvDvAlIlAcKvDvQlDrFyEhVyDdLyKhPhLqGhFvDvSrArVvQvAcIqQqSvKvQvIgDfGwMyIfAyGqMaSfIdTdDpEvRcKlKvSwFkDdFwSaDdPfYqFfDkSwGfLkQwLkAkVfKfKaGpNpDpKqIdKqSaYlDlDsLqKaGaKwTeVeAeAeKeVpGpTgEpSqAvNvFvLcEvKvNcKcEvKvYnDhYhThIyKdNyFdDnDhAdTvGvLrYlKcAcLr...
HHGENLYFQGMEGKKYTIGTDLTFAPFEFQDSKGKYIGIDVDLLDAIAKDQDFEVDLKPLGFDSAVQAIQSKQIDGMIAGMSITDERKKSFDFSDPYFDSGLQLAVKKGNDKIKSYDDLKGKTVAAKVGTESANFLEKNKEKYDYTIKNFDDATGLYKALENGEADAIVDDYPVLGYAVKNGQKLQLVGDKETGSSYGFAVKKGQNPELIKKFNAGLKNLKDNGTYDKILNNYLA
4G4P_2_k12
0
-4
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447315
P50120
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2RCT_2_k12
0
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679
B6JNP2
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5RKZ_1_k12
0
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447053
Q8K2I4
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6DDU_3_k12
0
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7FCY_1_k12
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444205
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4BFI_1_k12
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s59
Q57913
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5O4J_2_k12
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s254
P18031
[CH1][=CH1][CH0][Branch1][S][NH0][Branch1][N][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][H][=CH1][CH0][=CH0][Ring1][#C][CH2][C@@H1][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][CH2][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][S][...
CNC(=O)[C@@H]1Cc2ccc(NS(O)(O)O)cc2CN1C(=O)CCc1cccc(NS(O)(O)O)c1
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EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
2F6Z_1_k12
1
-10.6
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901929
P47811
[CH1][=CH1][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH0][Branch1][S][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH1][=CH1][Ring2][Ring1][Ring2]
NC(=O)c1ccccc1Nc1ccc(Cl)cc1
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RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYD...
5R9Z_2_k12
1
-9.1
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155923717
P23724
[CH0][Branch2][Ring2][Branch1][NH0][Branch1][C][H][C@H1][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH2][CH2][C@H1][Branch1][C][CH3][NH0][Branch1][C][H][CH0][Ring2][Ring1][C][=OH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][Branch2][NH0][Branch2][Ring1][Ring1][CH0][=Branch1...
CC(C)CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H]1C[C@@H](O)CCNC(=O)CC[C@H](C)NC1=O)[C@@H](C)O
TdTkTwLkAwFfRqFaQpGfGaIiIkViAkVfDfSqRwAdTdAdGvNlWrVtApSdQrThVhKdKqVwIdEcIlNdPqFfLkLiGkTgMwAdGwGdApAcDlCrQnFpWlEsTvWvLlGsSvQvCqRvLvHvEcLvRvEvKvEdRgIdSdVlAvAvAsSlKvIvLsSlNvLvVlYcQvYvKpGpAvGdLdSfMtGwTmMwIiCwGgYaTaRdKvEpGgPtTwIiYwYtVhDtSnDpGrTdRtLdKtGdDgImFdCmVdGySpGlQrTvFqAlYvGvVlLcDvSvNpYdKdWrDpLdSdVpEvDvAvLqYvLsGsKqRvSs...
TTTLAFRFQGGIIVAVDSRATAGNWVASQTVKKVIEINPFLLGTMAGGAADCQFWETWLGSQCRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTMICGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSVEDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKVKEEEGSFNNVIGQFNPYGDNGGTILGIAGEDFAVLAGDTRNITDYSINSRYEPKVFDCGDNIVMSANGFAADGDALVKRFKNSVKWYHFDHNDKKLSINSAARNIQHLLYGKRFFPYYVH...
6ZOU_1_k12
1
-8.6
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753
P29373
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdSdWlPcQvIqLlGvRcLlTvDvNlRhDaLdAdRpGpQpAlAlWvAlMlDlQcIlMlTvGvNnAdRdPlAvQsIlAlAsFvAqVvAsMcTfMvKsApPhTaAlDrEnVlGlEsLnAlGvVnMlLlSvHqAwHdPaLaPdApDpTlVqPdDqDlAeVeDeVeVeGeTlGdGpDlGvVaNaTfVqNaLlSsTlMlAlAqIlVlVlAlAlAlGpVhPqVyVeKyHeGwNeRfAdAdSpSyLqStGtGsAlDlTlLlEvAlLlGqVfRdIqDqLdGdPrDhLvVqAsRvSlLcAvEpVlGvIyGgFyChFyAcPcRnFgHrPv...
PSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVNTVNLSTMAAIVVAAAGVPVVKHGNRAASSLSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSAEWLPAWEEGLRR...
5C1R_1_k12
0
-2.8
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8117
P03369
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIqCvTdSpEpDfMlLaNdPdNpYsEvDvLsLvIvRpKdSdNqHvNsFmLwViQdAdGpNpVdQtLwRgVfIdGdHwSdMdQqNaCrVmLiKiLtKgVtDdTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIqDdYpDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
8P86_2_k12
0
-3
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174
P18895
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4YRE_3_k12
0
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s475
Q55480
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NC1C=CN([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
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4LBX_2_k12
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174
Q86TU7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7RDW_3_k12
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79718
Q9X113
[CH2][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCO
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GPSGMILKRAYDVTPQKISTDKVRGVRKRVLIGLKDAPNFVMRLFTVEPGGLIDRHSAPWEAEIFVLKGKLTVLKEQGEETVEEGFYIFVEPNEIHGFRNDTDSEVEFLALIPKEGGEMILKRAYDVTPQKISTDKVRGVRKRVLIGLKDAPNFVMRLFTVEPGGLIDRHSAPWEAEIFVLKGKLTVLKEQGEETVEEGFYIFVEPNEIHGFRNDTDSEVEFLALIPKEGGE
6L2F_1_k12
0
-3.7
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679
P12154
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLqNpPhNpYsEvDvLsLvIvRvKdSdNqHvNsFmLwViQgAdGpNnVdQtLwRgVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYdDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GNF_1_k12
0
-1.9
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s892
P29474
[CH0][Branch2][Ring1][Branch2][CH2][CH2][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][O][=CH1][CH0][Branch1][=C][CH2][CH2][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][=CH1][CH0][Branch1][C][FH0][=CH0][Ring2][Ring1][=N][FH0]
CC1=CC(CCc2cc(CCN3CCN(C)CC3)cc(F)c2F)NC(N)=C1
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8FGT_2_k12
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444205
P04058
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2CKM_1_k12
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174
P9WPA7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4KW2_1_k12
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5UT6_1_k12
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64689
P32768
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4AF9_4_k12
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8117
O43613
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4CND_1_k12
0
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y3Y_3_k12
0
-2.5
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s148
Q12955
[NH0][Branch1][=N][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH1][NH0][Ring1][#Branch1][H][CH2][CH2][C@][Branch1][#Branch1][CH2][CH2][OH0][CH2][Ring1][Branch1][CH2][Ring1][P]
C1=CNC(N2CC[C@]3(CCOC3)C2)=CN1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RGJ_2_k12
0
-4.5
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66644
P28313
[CH0][Branch1][O][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][=C]
O=C(NO)c1ccccc1O
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SVTCPGGQSTSNSQCCVWFDVLDDLQTNFYQGSKCESPVRKILRIVFHDAIGFSPALTAAGQFGGGGADGSIIAHSNIELAFPANGGLTDTIEALRAVGINHGVSFGDLIQFATAVGMSNCPGSPRLEFLTGRSNSSQPSPPSLIPGPGNTVTAILDRMGDAGFSPDEVVDLLAAHSLASQEGLNSAIFRSPLDSTPQVFDTQFYIETLLKGTTQPGPSLGFAEELSPFPGEFRMRSDALLARDSRTACRWQSMTSSNEVMGQRYRAAMAKMSVLGFDRNALTDCSDVIPSAVSNNAAPVIPGGLTVDDIEVSCPSEPFP...
1CK6_2_k12
2
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444205
P14780
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7JGZ_1_k12
0
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8117
B8ZXI1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7B2I_3_k12
0
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64689
P0A2K1
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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6WB4_1_k12
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185698
P28793
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OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
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3FFO_2_k12
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165154010
Q9U6Y3
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4JFG_1_k12
2
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174
Q04957
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNF...
2VO0_3_k12
0
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679
P18134
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6T57_2_k12
0
-2
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90655273
O48652
[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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3FY4_3_k12
2
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753
Q91ZR5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7RWH_3_k12
0
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92332561
Q59002
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O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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5ZES_1_k12
1
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753
P58773
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PADLSGTWTLLSSDNFEGYMLALGIDFATRKIAKLLKPQKVIEQNGDSFTIHTNSSLRNYFVKFKVGEEFDEDNRGLDNRKCKSLVIWDNDRLTCIQKGEKKNRGWTHWIEGDKLHLEMFCEGQVCKQTFQRA
6AT8_1_k12
0
-3.6
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753
P18031
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVGESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFI
5KAA_1_k12
0
-3.5
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867
Q9L0T8
[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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4LUH_7_k12
0
-3.2
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62551
P01008
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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6PC1_2_k12
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6OYE_2_k12
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7420
P9WIL5
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2DKH_1_k12
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439357
P32768
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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4COV_1_k12
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8117
P37727
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5ZQE_3_k12
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284
P11838
[CH1][=Branch1][C][=OH0][OH0][H]
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3HLD_1_k12
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s108
Q02PF8
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7QU5_3_k12
1
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753
Q8IJV6
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OCC(O)CO
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AKHRPSVVWLHNAECTGCTEAAIRTIKPYIDALILDTISLDYQETIMAAAGEAAEAALHQALEGKDGYYLVVEGGLPTIDGGQWGMVAGHPMIETTKKAAAKAKGIICIGTCSAYGGVQKAKPNPSQAKGVSEALGVKTINIPGCPPNPINFVGAVVHVLTKGIPDLDENGRPKLFYGELVHDNCPRLPHFEASEFAPSFDSEEAKKGFCLYELGCKGPVTYNNCPKVLFNQVNWPVQAGHPCLGCSEPDFWDTMTPFYEQGHRPSVVWLHNAECTGCTEAAIRTIKPYIDALILDTISLDYQETIMAAAGEAAEAALHQ...
3H3X_1_k12
0
-4.3
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119
P05045
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][NH0][Branch1][C][H][H]
NCCCC(=O)O
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TTNTDSFTFSKFKPNQPNLKKQGDATVTSSGTLQLTKVDKNGVPDPKSLGRALYASPINIWDSKTGVVASFATSFRFTIYAPNIATIADGLAFFLAPVSSPPKAGAGFLGLFDSAVFNSSYQTVAVEFDTYENTVFLDPPDTHIGIDVNSIKSIKTVKWDLANGEAAKVLITYDSSAKLLVAALVYPSSKTSFILSDVVDLKSVLPEWVSIGFSAATGASSGYIETHDVFSWSFASKLSFAATTNTDSFTFSKFKPNQPNLKKQGDATVTSSGTLQLTKVDKNGVPDPKSLGRALYASPINIWDSKTGVVASFATSFRFT...
3USU_5_k12
0
-4.9
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s129
D4HRL0
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][S][CH2][N+1][Branch1][C][H][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][#Branch2]
CC(=[NH+]CC1=C(O)C(C)NC=C1COP(=O)(O)O)C(=O)O
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KGNFGPYGGQNVPEILMGALEELEAAYEGIMKDESFWKEYNDLLRDYAGRPTPLYFARRLSEKYGARVYLKREDLLHTGAHKINNAIGQVLLAKLMGKTRITAGTGAGQHGVATATAAALFGMECVIYMGEEDTIRQKLNVERMKLLGAKVVPVKSGSRTLKDAIDEALRDWITNLQTTYYVPGSVVGPHPYPIIVRNFQKVIGEETKKQIPEKEGRLPDYIVACVSGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQASHSVSAGLDYPGVGPEHAYWRETGKVLYDA...
8EH0_1_k12
1
-9.9
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53301863
Q9NS75
[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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RNCTIENFKREFFPIVYLIIFFVGVLGNGLSIYVFLQPYKKSTSVNVFMLNLAISNLLFISTLPFRADYYLRGSNWIFGDLACRIMSYSLYVNMYSSIYFLTVLSVVRYLAMVHPFRVTSIRSAWILCGIIWILIMASSIMLLDSEQNGSVTSCLELNLYKIAKLQTMNYIALVVGCLLPFFTLSICYLLIIRVLLKVEVSHRKALTTIIITLIIFFLCFLPYHTLRTVHLTTWKVGLCKDRLHKALVITLALAAANACFNPLLYYFAGENFKDRLKSALRKADLEDNWETLNDNLKVIEKAAAQVKDALTKMRAAALDA...
6RZ6_1_k12
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8200
P14735
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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NNPAIKRIGNHITKSPEDKREYRGLELANGIKVLLISDPTTDKSSAALDVHIGSLSDPPNIAGLSHFLQHMLFLGTKKYPKENEYSQFLSEHAGSSNAFTSGEHTNYYFDVSHEHLEGALDRFAQFFLSPLFDESAKDREVNAVDSEHEKNVMNDAWRLFQLEKATGNPKHPFSKFGTGNKYTLETRPNQEGIDVRQELLKFHSAYYSSNLMAVVVLGRESLDDLTNLVVKLFSEVENKNVPLPEFPEHPFQEEHLKQLYKIVPIKDIRNLYVTFPIPDLQKYYKSNPGHYLGHLIGHEGPGSLLSELKSKGWVNTLVGG...
4NXO_2_k12
0
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8117
Q07889
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4P0I_2_k12
0
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16523
P46326
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7DQF_1_k12
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679
P0A6I8
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QP5_4_k12
0
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s108
O60341
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7CDG_2_k12
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753
Q9ULW8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4MJG_1_k12
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5QBS_2_k12
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753
Q04957
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6HNC_4_k12
0
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447053
P13671
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5QJ3_2_k12
0
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s466
P03391
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1BOB_1_k12
1
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90655273
Q06187
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OS(O)(O)CCN1CCOCC1
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8A9T_3_k12
2
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753
P04637
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5D11_2_k12
0
-3.4
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445184
P12830
[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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7STZ_3_k12
0
-3
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