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
8117
P9WFK7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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VTLCSPTEDDWPGMFLLAAASFTDFIGPESATAWRTLVPTDGAVVVRDGSEVVGMALYMDLRLTVPGEVVLPTAGLSFVAVAPTHRRRGLLRAMCAELHRRIADSGYPVAALHASEGGIYGRFGYGPATTLHELTVDRRFARFHADAPGGGLGGSSVRLVRPTEHRGEFEAIYERWRQQVPGGLLRPQVLWDELLAEAKAAPGGDRESFALLHPDGYALYRVDRTDLKLARVSELRAVTADAHCALWRALIGLDSMERISIITHPQDPLPHLLTDTRLARTTWRQDGLWLRIMNVPAALEARGYAHEVGEFSTVLEVSDG...
6VUU_1_k12
0
-3.8
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92045131
P43405
[CH1][=CH1][CH0][=CH0][Branch2][Ring2][C][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][C@H1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][CH3][CH0][Ring2][Ring1][Ring1][=OH0][CH1][=CH1][Ring2][Ring1][Branch2]
COc1ccc(C[C@H]2C(=O)Nc3ccccc3C(=O)N2C)cc1
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KSQIPRLSAINDLHKIWPTVEEHGAAIIESFLSLDIVRRLNEEVDPFVKIEPIPAAKTKDHPNHVLSTTTRLVNVLAPISKAYREDVLNSKVLHRICSDAFHVYGDYWVLMGAVMELAPSNPAQPLHRDMRFSHPIVEYLKPDAPATSINFLVALSPFTAENGATHVILGSHKWQNLSNVSMDATVRALMNPGDALLITDSTIHCGGAETTGTETRRLLTITMGISQLTPLESNLAVPRPVIESLTPLAQRLLGWASQRSAAPRDIGLLTIRGNSIEKTMNLKAEQPL
5DAV_1_k12
1
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753
Q9H2K2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4PNS_2_k12
0
-3.2
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174
Q9R1E6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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WTNTSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIRVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTE...
3NKP_2_k12
0
-2.6
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s93
P21310
[CH0][=Branch1][C][=CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][C@@H1][Branch1][#Branch2][C@H1][Branch1][C][CH3][NH0][Branch1][C][H][H][NH0][Ring1][#C][H]
C=C1N[C@H]([C@H](C)N)N(CC=O)C1=O
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TELTLKPGTLTLAQLRAIHAAPVRLQLDASAAPAIDASVACVEQIIAEDRTAYGINTGFGLLASTRIASHDLENLQRSLVLSHAAGIGAPLDDDLVRLIMVLKINSLSRGFSGIRRKVIDALIALVNAEVYPHIPLKGSVGDLAPLAHMSLVLLGEGKARYKGQWLSATEALAVAGLEPLTLAAKEGLALLNGTQASTAYALRGLFYAEDLYAAAIACGGLSVEAVLGSRSPFDARIHEARGQRGQIDTAACFRDLLGDSSEVSLSHKNADKVQDPYSLRCQPQVMGACLTQLRQAAEVLGIEANAVSDNPLVFAAEGDV...
1B8F_1_k12
2
-5.6
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s509
P29475
[NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH0][CH1][=CH1][CH0][Branch2][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][Branch1][OH0][CH2][CH2][CH3][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][Ring1][=C][=CH1][CH1][Ring2][Ring1][=N][Ring2][Ring1][Ring...
CCCOc1ccc(C2=CC3NC(N)=CC(C)=C3C=C2)cc1CN
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PRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLW...
6PNG_1_k12
1
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174
P33981
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5S7M_2_k12
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8172
P12821
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3NXQ_4_k12
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92209620
P17243
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Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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LHKEPATLIKAIDGDTVKLMYKGQPMTFRLLLVDTPEFNEKYGPEASAFTKKMVENAKKIEVEFDKGQRTDKYGRGLAYHYADGKMVNEALVRQGLAKVAYVYKGNNTHEQLLRKAEAQAKKEKLNIWS
5C4H_1_k12
1
-7.9
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s266
P47811
[C@@H1][Branch2][Ring1][Ring1][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Branch1][Ring2][CH2][OH0][H][CH2][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH0][Ring1...
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCqGpThTqTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLfViQgAdGpNnVdQtLwRrVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPqGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMcRfPpNlFrTwItKaGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYpDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHNMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
8DD1_1_k12
1
-7.4
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s539
O60760
[CH1][Branch2][Ring1][O][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH1][Branch1][N][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][Branch1][P][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H][OH0][H]
N[C@@H](CCC(O)N[C@@H](CS)C(O)NCC(=O)O)C(=O)O
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PNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGNSVTWADFYWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKLHPNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEQDVKEQMFNELLTYNA...
4EDY_2_k12
2
-6
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445395
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2DOR_2_k12
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s662
O14684
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8FJT_4_k12
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P0AC41
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3BDE_1_k12
0
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s644
P37269
[CH0][Branch1][C][CH3][=Branch1][=C][=CH1][CH2][SH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH3]
CC(=CCSP(=O)(O)O)CCCC(C)CCCC(C)C
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8IS7_1_k12
1
-7.1
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679
Q65900
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7H4A_1_k12
0
-2
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s676
P41595
[CH2][CH0][=CH1][NH0][Branch1][C][H][NH0][Ring1][=Branch1][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][=N][CH1][=CH0][Ring1][=Branch1][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH0][=CH1][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][Branch1][NH0][Ring1][#Branch1][H][CH...
O=C1NCCCCN2CC(=CN2)C2=CNC3C=CC(=CC3=C2)CCN2NC(=CCC2=O)c2ccc1c(C(F)(F)F)c2
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8GVJ_1_k12
1
-16.2
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174
P22906
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5IHE_2_k12
0
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s549
P29476
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6E3A_2_k12
2
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446996
P0DOX8
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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DKICLGHHALSNGTKVNTLTERGVEVVNATETVERTNIPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKEAMGFTYSGIRTNGTTSACRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRKSPALIVWGIHHSVSTAEQTKLYGSGNKLVTVGSSNYQQSFVPSPGARPQVNGLSGRIDFHWLMLNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSGVQVDANCEGDCYHSGGTIISNLPFQNIDSRAVGKCPRYVKQRSLLLATGMKNVPEI
4BSB_2_k12
0
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444205
P03951
[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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CVTQLLKDTCFEGGDITTVFTPSAKYCQVVCTYHPRCLLFTFTAESPSEDPTRWFTCVLKDSVTETLPRVNRTAAISGYSFKQCSHQISACNKDIYVDLDMKGINYNSSVAKSAQECQERCTDDVHCHFFTYATRQFPSLEHRNICLLKHTQTGTPTRITKLDKVVSGFSLKSCALSNLACIRDIFPNTVFADSNIDSVMAPDAFVCGRICTHHPGCLFFTFFSQEWPKESQRNLCLLKTSESGLPSTRIKKSKALSGFSLQSCRHSIPVFCHSSFYHDTDFLGEELDIVAAKSHEACQKLCTNAVRCQFFTYTPAQNEG...
5EOD_1_k12
0
-3.9
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6503
B6JNP2
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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NFDFDVMHPFMVRAFTPFFRPGNLLELGSFKGDFTSRLQEHFNDITCVEASEEAISHAQGRLKDGITYIHSRFEDAQLPRRYDNIVLTHVLEHIDDPVALLKRINDDWLAEGGRLFLVCPNANAVSRQIAVKMGIISHNSAVTEAEFAHGHRCTYALDTLERDASRAGLQVTYRSGIFFKALANFQWDQILQTDILSKEYLDGCYQLGQQYPDLCASIFLLCEKG
2P7I_1_k12
0
-4.2
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s694
Q970S6
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3AJE_1_k12
1
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174
Q58F21
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7LEM_2_k12
0
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753
Q9GK12
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EDPPACGSIVPRREWRALASECRERLTRPVRYVVVSHTAGSHCDTPASCAQQAQNVQSYHVRNLGWCDVGYNFLIGEDGLVYEGRGWNIKGAHAGPTWNPISIGISFMGNYMNRVPPPRALRAAQNLLACGVALGALRSNYEVKGHRDVQPTLSPGDRLYEIIQTWSHYRAEDPPACGSIVPRREWRALASECRERLTRPVRYVVVSHTAGSHCDTPASCAQQAQNVQSYHVRNLGWCDVGYNFLIGEDGLVYEGRGWNIKGAHAGPTWNPISIGISFMGNYMNRVPPPRALRAAQNLLACGVALGALRSNYEVKGHRDV...
3NG4_3_k12
0
-3.8
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753
P31751
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8Q61_1_k12
0
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s762
Q8GBW6
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C=C(C(=O)O)C(=O)SCCNC(O)C=CNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
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LASTMEGRVEQLAEQRQVIEAGGGERRVEKQHSQGKQTARERLNNLLDPHSFDEVGAFRKHRTTLFGMDKAVVPADGVVTGRGTILGRPVHAASQDFTVMGGSAGETQSTKVVETMEQALLTGTPFLFFYDSGGARIQEGIDSLSGYGKMFFANVKLSGVVPQIAIIAGPCAGGASYSPALTDFIIMTKKAHMFITGPQVIKSVTGEDVTADELGGAEAHMAISGNIHFVAEDDDAAELIAKKLLSFLPQNNTEEASFVNPNNDVSPNTELRDIVPIDGKKGYDVRDVIAKIVDWGDYLEVKAGYATNLVTAFARVNGRS...
1ON3_2_k12
1
-7.8
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s673
P29274
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NC1NC(NCCc2ccc(O)cc2)NC2NC(c3ccco3)NN12
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6S0Q_4_k12
1
-8.8
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s443
P15056
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CCCS(=O)(=O)Nc1ccc(F)c(C(=O)NC2=CNC(N)C(Br)=C2)c1F
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3TV4_1_k12
1
-8.9
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s876
Q5NDF2
[C@@H1][Branch2][Ring1][S][CH2][OH0][S@][Branch2][Ring1][Ring2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][OH0][H][H][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH1][=CH1][R...
Cn1c(=O)ccn([C@@H]2O[C@@H](COS(O)(O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]2O)c1=O
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MLDPNLLRTEPDAVAEKLARRGFKLDVDKLRALEERRKVLQVQTENLQAERNSRSKSIGQAKARIEPLRLEVNKLGEQLDAAKSELETLLAEIRDIALAIPNIPHDDVPVGRDENDNVEVSRWGTPRQFDFEVRDHVTLGEMHGGLDFAAAVKLTGSRFVVMKGQLARLHRALAQFMLDLHTEQHGYSENYVPYLVNQDTLYGTGQLPKFAGDLFHTRPLEEEADSSNYALIPTAEVPLTNLVRDEIIDEDDLPIKMTAHTPCFRSEYGRDTRGLIRMHQFDKVEMVQIVRPEDSMAALEEMTGHAEKVLQLLGLPYRKV...
6HHY_2_k12
1
-9.3
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s683
Q9H930
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CCCCCCOC[C@@H](COP(O)CCCCC)OCCCC
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EAMLAKVQASWAQTAARDKARYADERVPEDVHWETEYRYEQSADPQQTLNLYYPAKRRNATMPTVIDIHGGGWFYGDRNLNRNYCRYLASQGYAVMGMGYRLLPDVDLRGQIQDIFASLRWLSHFGPQRGFDLDHVLLTGDSAGGHLASLVACIQQSAELQELFGVSRVNFNFTLVALVCPVAEPSKLPEAADMSDMAAFYLDKLSGGDQALVDHLNFSQVVKGLDLPPFMLIGGQNDSFYLQSQALLKVFDANHVTYTTKLWPASAGPHLKHVFNVQHWEWPESIETNLEMLRTFDALSKQQDQAEEN
4OUK_1_k12
2
-5.9
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17752144
632857
[CH1][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH0][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH0][Ring1][=Branch2][CH2][C@@H1][Branch1][C][CH3][OH0][H]
CC1=C(C[C@@H](C)O)c2[nH]c3ccccc3c2C(=O)C1=O
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6IPW_1_k12
1
-10.4
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446996
P18670
[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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5J50_3_k12
2
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753
O53581
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5EVC_1_k12
0
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23631922
P15363
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH1][=OH0]
O=CCOCCOCCOCCOCCO
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3W6S_1_k12
0
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444205
O02718
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7N0A_2_k12
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s223
P0C7B7
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5K0A_2_k12
1
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753
O95696
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3ACZ_1_k12
0
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s322
P10276
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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SHHHHHHLEVLFQGPHMSGVKVRREDAKKVLELLKSVGILDGKRKAIRDEKYVIFPVTDTNIAKSLGLEVVDVELPMRPERQIYKNLEDLLPREIFKKLGRLDIVGDIAIVSIPDEILSEREVIVSAIRKLYPKVKVIARRGFHSGLYRIRELEVIWGENRLHTIHKENGVLIKVDLSKVFFNPRMKGERYRIAQLVNDGERILVPFAGVIPYPLVIARFKNVEVYAVEINEFAVKLAEENLELNRDRLKGKIKIIHGDVFEVLPNLPNFDRVVSPTPKGVDALSLTLSKAEKFLHYYDFVHESEIERFRERVLEECRRQ...
5HJI_1_k12
1
-8.2
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8200
P49001
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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2RAU_1_k12
0
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753
P0DTD1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1DLJ_1_k12
0
-3.5
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5997
O48661
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
LdDlEpLvKlKlEaVdSdMdDdDdHlKvLdSaLpDvErLlHcNvKvYqGvTfDdLpTfRqGwLaTaNpAvRvAlKvEvIqLcAvRvDvGhPwNqSaLfTdPfPdPdTdTdPdEvWvIcKlFlCvRvQqLcFdGaGqFlSnIvLlLlWlIvGlAlIvLlClFvLvAlYvGvIvQcAvApTpEpDnEdPpAdNcDvNsLvYvLsGsVvVvLsSvTvVlVsInVvTlGsCvFlSvYsYqQqEfAdKaSqSfRdIqMrDvSlFlKrNvMqVaPdQqQwAfLwVwIrRhDrGnEdKiSdTiIdNgAlErFsVdVgAfGhDtLkVt...
LDELKKEVSMDDHKLSLDELHNKYGTDLTRGLTNARAKEILARDGPNSLTPPPTTPEWIKFCRQLFGGFSILLWIGAILCFLAYGIQAATEDEPANDNLYLGVVLSTVVIVTGCFSYYQEAKSSRIMDSFKNMVPQQALVIRDGEKSTINAEFVVAGDLVEVKGGDRIPADLRIISAHGCKVDNSSLTGESEPQTRSPEFSSENPLETRNIAFFSTNCVEGTARGVVVYTGDRTVMGRIATLASGLEVGRTPIAIEIEHFIHIITGVAVFLGVSFFILSLILGYSWLEAVIFLIGIIVANVPEGLLATVTVCLTLTAKRM...
5AW0_2_k12
1
-8.3
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s2
P03953
[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
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ILGGQEAAAHARPYMASVQVNGTHVCGGTLLDEQWVLSAAHCMDGVTDDDSVQVLLGAHSLSAPEPYKRWYDVQSVVPHPGSRPDSLEDDLILFKLSQNASLGPHVRPLPLQYEDKEVEPGTLCDVAGWGVVTHAGRRPDVLHQLRVSIMNRTTCNLRTYHDGVVTINMMCAESNRRDTCRGDSGSPLVCGDAVEGVVTWGSRVCGNGKKPGVYTRVSSYRMWIENITNG
5FCR_2_k12
0
-4.5
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s615
P00374
[CH0][Branch2][Ring1][O][CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=OH0][=CH1][CH1][=CH0][Branch2][Ring2][Branch1][CH2][CH2][C@H1][CH2][CH0][=CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH1][Branch1][=Branc...
NC1NC(=O)C2=C(NC[C@@H](CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C2)N1
VdGaSaLeNeCeIeVaAeVaSeQpNvMqGfIqGaKaNpGlDeLgPlWdPdPdLdRpNvEvFvRvYvFvQlRcMvTqTfTdSfSpVdEpGqKaQgNaLeVeIeMeGeKdKsTnWqFvSsIdPdEpKvNcRaPpLpKpGnRyIqNyLeVyLeSdRlEpLdKpEaPdPdQpGrAhHdFyLySdRpSaLpDvDrAvLvKvLvTcEvQdPpEvLnAvNrKhVhDhMyVyWyIyVyGdGdSaSvVnYqKvEvAsMlNvHdPdGfHkLyKkLyFwVyTkRyIfMhQhDdFgEdShDdTgFgFhPdEdIdDdLcEvKqYkKpLkLdPc...
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
4M6L_3_k12
1
-9.6
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s1080
Q5R9P5
[CH2][Branch2][Ring1][C][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC(C)=CCC=CCCCCCCCC=C(C)CCCCCCCC(C)C
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1C8R_3_k12
2
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753
O54835
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6FZT_1_k12
0
-3
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3971
O60885
[CH0][=Branch1][C][=OH0][CH1][=CH0][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][OH0][CH0][=CH0][Ring1][=C][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=c1cc(N2CCNCC2)oc2c(-c3ccccc3)cccc12
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4CFL_2_k12
1
-8.7
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3776
P55055
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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LTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVH
1PQ6_1_k12
0
-3.1
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753
P00720
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdGaMdNaLqSdAqElVlLfKlHcQlPvMlVlEcKvYlAlRvEvNlGvInSnEvYcVsNlVlLqLsAlIqIlQcVvEpSpGsGnTpAqEqDlVsMnQqSqSqEvSvLvGvLhPdPtNsSpLdDgTnEnSvSnIsKnQnGnCsKnYqFlAsSvLlLvSvSlSlKvNvQlGpIaDpDeLsNlVqAsIqQlScYsNqYqGpGsGvYsVsGvYqVcAsGvKpGpKsKyHdTdFlNvLsAlEqSvFvAlRcEvKvSlGvGnKdKkVdTfYaTpNdPvIvAqVcAvKvNpGnGgWiRgWrNpYgGgNdMsFcYrVsEvLsVsNcQs...
TGMNLSAEVLKHQPMVEKYARENGISEYVNVLLAIIQVESGGTAEDVMQSSESLGLPPNSLDTESSIKQGCKYFASLLSSSKNQGIDDLNVAIQSYNYGGGYVGYVAGKGKKHTFNLAESFAREKSGGKKVTYTNPIAVAKNGGWRWNYGNMFYVELVNQYLTSGELAQKVMNEALKYQGWKYVYGGSNPNTSFDCSGLTQWCYGKAGISLPRTAQAQYDATQHLPLSQAKAGDLVFFHSTYNAGSYVTHVGIYVGNNQMYHAGDPIGYADLSSSYWQQHLIGAGRVKQTGMNLSAEVLKHQPMVEKYARENGISEYVNV...
4HPE_1_k12
0
-4.2
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s48
Q9L2J6
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][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][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
TdEaLfKeGeAeLeIeGaClGaFlFcAvVlNlQlMqHvAlWqKvDvVfKpGrAyGhIyAaAaIyCeDdRlDdPvKvRsLqKvLvVsGcDvQvFnGvIhEpRhRyYyGnDdAvAvAvLcFlAvDvGdGpFgDqFaVyDeIyApThTpVqQpScHqRlAvLvVlElMsAcAlAvHsKvVhPaAyIeCaQeKpPpFnAhKpSaLlSvDsAlKvAvMsVqRvTsCnEvNvAsDvIhPfLyMfVyHpEqNqFpRcWlQfTqPlIlQvAvVlKqAvVcLvEvSvGcAqIqGhEaPwFaWeGkReFkSeFfReSfGqFdDpVpFcSv...
TELKGALIGCGFFAVNQMHAWKDVKGAGIAAICDRDPKRLKLVGDQFGIERRYGDAAALFADGGFDFVDIATTVQSHRALVEMAAAHKVPAICQKPFAKSLSDAKAMVRTCENADIPLMVHENFRWQTPIQAVKAVLESGAIGEPFWGRFSFRSGFDVFSGQPYLAEGERFIIEDLGIHTLDIARFILGDVATLTARTKRVNPKIKGEDVATILLDHQNGATSIVDVSYATKLGTEPFPETLIDIDGTQGTIRLSQGYRLEVTGPNGMTISDASPQLLSWASRPWHNIQESVLAIQQHWTDRLSSGGETSTSGADNLKTF...
5UI9_1_k12
1
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753
Q9I685
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
IdCcVvNpEpNnGlGlCaEpQdYhCkSdDdHdTpGdTnKdRiSaChRaCdHdEpGqYwSgLaLdApDvGrVhSdCiThPgTpVdEdYqPdCpGpKdIdPvIvLvEvKvRvNvAd
ICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILEKRNA
5PAI_1_k12
0
-2.9
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92824
P42061
[C@@H1][Branch1][=Branch1][CH0][=Branch1][C][=OH0][OH1][Branch1][Ring1][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C[C@@H](O)C(=O)O
QdNdNdNfEwFdKdIfGvNpRdSiVwGfYlNlHhEqPfLaIeIeCaEeIqGeIlNlHqEqGaSdLvKvTqAlFlElMqVlDvAqAcYlNvAlGpAhEaVeVyKeHyQeTaHdIdVlEvDfEqMdSdDpEvAqKqQvVdIdPdGqNqAdDdVgSgIpYsEvIsMcEvRrCrAhLyNdElEvDsEvIlKvLsKqEvYsVsEvSvKsGvMhIaFyIeSyTeLyFrSgRpAvAsAlLvRsLvQvRvMvDpIgPqAeYyKeIhGeSqGvEcClNlNvYqPvLvIlKlLsVnAlSlFsGqKhPeIyIeLySeTnGeMpNhSdIlEv...
QNNNEFKIGNRSVGYNHEPLIICEIGINHEGSLKTAFEMVDAAYNAGAEVVKHQTHIVEDEMSDEAKQVIPGNADVSIYEIMERCALNEEDEIKLKEYVESKGMIFISTLFSRAAALRLQRMDIPAYKIGSGECNNYPLIKLVASFGKPIILSTGMNSIESIKKSVEIIREAGVPYALLHCTNIYPTPYEDVRLGGMNDLSEAFPDAIIGLSDHTLDNYACLGAVALGGSILERHFTDRMDRPGPDIVCSMNPDTFKELKQGAHALKLARGGKKDTIIAGEKPTKDFAFASVVADKDIKKGELLSGDNLWVKRPGNGDFS...
2WQP_2_k12
0
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311
P00968
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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PFLELDTNLPANRVPAGLEKRLCAAAASILGKPADRVNVTVRPGLAMALSGSTEPCAQLSISSIGVVGTAEDNRSHSAHFFEFLTKELALGQDRILIRFFPLESWQIGKIGTVMTFLPFLELDTNLPANRVPAGLEKRLCAAAASILGKPADRVNVTVRPGLAMALSGSTEPCAQLSISSIGVVGTAEDNRSHSAHFFEFLTKELALGQDRILIRFFPLESWQIGKIGTVMTFL
8DBB_1_k12
0
-4.9
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753
P00918
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2HNC_1_k12
0
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338
P23141
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][OH0][H]
O=C(O)c1ccccc1O
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2Y7P_2_k12
2
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753
P12689
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4XO3_2_k12
0
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s642
P00396
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OC1=C2C=CC=CC2NCN1
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6QOJ_1_k12
1
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s231
O34508
[CH1][Branch1][#Branch1][NH0][Branch1][C][H][CH2][CH3][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH0][Ring1][#Branch1][=CH0][Branch2][Ring1][O][NH0][CH0][=CH0][Branch1][O][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH2][Ring1][=C][NH0]...
CCNC1NC2=CC=CNC2=C(N2CC(=O)Nc3cc(OC)ccc32)N1
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7LZ8_2_k12
1
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753
Q66CF3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdVeHdHeYeTeIwDeEqFeNqYfYaYiKvPvDqReMaTeWdHeVaGfEhKkVyEkLyTkIyDwNdRqSyQpSdAvPvPrIaAkHwQkFkSfIkGaRdTdLwVdSfRdDdNpGpFdPdKdSpQdAtIqAtVqGdWhKpDgNtFqFqDqGqVwPwIkTdSwGvGpQdTtGgPrVdPpApFdSmVdSmLdNtGhGgQdKmYgTiFmSiFtVgVrPhNpKpPaGaKkWmEkYiGaCtFnLpQpTrGrQvHsFvMsNvGyMyHmGhIiLyDgIyLhPyAhQd
GVHHYTIDEFNYYYKPDRMTWHVGEKVELTIDNRSQSAPPIAHQFSIGRTLVSRDNGFPKSQAIAVGWKDNFFDGVPITSGGQTGPVPAFSVSLNGGQKYTFSFVVPNKPGKWEYGCFLQTGQHFMNGMHGILDILPAQ
7Z3F_2_k12
0
-2.7
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5288834
P15121
[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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NLKPVDAMQCFDCHTQIEDMHTVGKHATVNCVHCHDATEHVETASSRRMGERPVTRMDLEACATCHTAQFNSFVEVRHESHPRLEKATPTSRSPMFDKLIAGHGFAFEHAEPRSHAFMLVDHFVVDRAYGGRFQFKNWQKVTDGMGAVRGAWTVLTDADPESSDQRRFLSQTATAANPVCLNCKTQDHILDWAYMGDEHEAAKWSRTSEVVEFARDLNHPLNCFMCHDPHSAGPRVVRDGLINAVVDRGLGTYPHDPVKSEQQGMTKVTFQRGREDFRAIGLLDTADSNVMCAQCHVEYNCNPGYQLSDGSRVGMDDRRA...
3GM6_2_k12
0
-4.1
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s30
P12758
[CH0][Branch1][P][NH0][Branch1][C][H][CH2][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH0][Branch1][=Branch1][CH0][Branch1][C][OH1][=OH0][CH1][=CH1][Ring2][Ring1][=Branch1]
Nc1cc(C(=O)O)ccc1NCC1=CNCC=C1
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DPEVTLLLQCPGGGLPQEQIQAELSPAHDRRPLPGGDEAITAIWETRLKAQPWLFDAPKFRLHSATLAPIGSRGPQLLLRLGLTSYRDFLGTNWSSSAAWLRQQGATDWGDTQAYLADPLGVGAALATADDFLVFLRRSRQVAEAPGLVDVPGGHPEPQDLAGQLVVHELFSSVLQEICDEVNLPLLTLSQPLLLGIARNETSAGRASAEFYVQCSLTSEQVRKHYLSGGPEAHESTGIFFVETQNVRRLPETEMWAELCPSAKGAIILYNRVQGSPTGAALGSPALLPPL
5R5D_2_k12
1
-7.3
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967
I6Y9J2
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][#Branch2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)c1cc(=O)[nH]c(=O)[nH]1
EdNdNfRqLaSwVdKdLaPfGlLfDgLfKpNhPqIeIePaAaSeGpCqFqGaFlGpEpEvYlAvKvYvYdDpLpNvKlLgGrSaIyMeVyKyAeTaTwLqHaPaRdFqGfNdPdTdPpRaVkAdEdTdAvSqGkMiLwNgArIrGgLrQgNdPhGhLqEvVcIcMlTpEpKrLlPvWvLcNcEvNrFpPvEpLhPaIyIeAyNeVyAdGdSdEdElAvDgYrVqAvVnCqAlKpIvGqDvArAnNrVhKrAeIyEeLyNqIcSvCaPdNlGvQpAvFqGqTaDdPqEvVsAvAlAvLsVlKlAsCsKqAvVrShKpVhPa...
ENNRLSVKLPGLDLKNPIIPASGCFGFGEEYAKYYDLNKLGSIMVKATTLHPRFGNPTPRVAETASGMLNAIGLQNPGLEVIMTEKLPWLNENFPELPIIANVAGSEEADYVAVCAKIGDAANVKAIELNISCPNGQAFGTDPEVAAALVKACKAVSKVPLYVKLSPNVTDIVPIAKAVEAAGADGLTMINTLMGVRFDLKTRQPILANITGGLSGPAIKPVALKLIHQVAQDVDIPIIGMGGVANAQDVLEMYMAGASAVAVGTANFADPFVCPKIIDKLPELMDQYRIESLESLIQEVKEGKK
1EP2_3_k12
2
-6.9
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s227
P00438
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][C@H1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1]...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCN[C@@H]43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
MdKeTfQaVeAeIeIeGdAlGaPlSlGrLlLlLlGcQlLlLcHvKvAlGpIgDaNyVaIyLeEyRqQaTdPpDvYvVnLlGpRdIwRdAdGfVkLdEfQvGlMlVvDvLsLcRvEnAsGvVqDcRpRcMvAvRvDqGkLdVwHdEqGwVaEwIeAqFeAdGpQdRiRfRiIqDrLlKcRvLlSqGvGgKtTtVmTiVtYaGtQsTsErVsTsRvDsLsMvEvAsRcEvAvCsGvAgThTyVdYhQnAfAaEpVwRdLwHdDdLlQqGdEqRkPiYwViTwFtEdRdDpGnEdRiLdRiLyDiCyDrYfIyAeGyCaDpGa...
MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLTEKVEDWSDERFWTELKARLPAEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLNLAASDVSTLYRLLLKAYREG...
1PBE_2_k12
1
-13
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679
353574
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLaNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgArGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQiCwAgMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GC3_1_k12
0
-1.7
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445514
P28593
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4QE3_1_k12
2
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s564
O81395
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CCN(CCN1C=CCN1)CC1NC(C2(c3ccc(C)cc3)CCCC2)NO1
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8GEM_1_k12
1
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129738
O95696
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CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@@]2(O)O[C@H]([C@@H](C)[C@H](O)[C@H]2OC)[C@@H](C)C=C[C@H]1OC
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3JRX_1_k12
1
-13.1
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753
P02699
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3Q1Y_1_k12
0
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91405975
P52732
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CC(=O)C1NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
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2Q2Y_1_k12
1
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70931
Q9Y697
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COCCOCCOCCOCCOCCOC
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1Z5P_1_k12
0
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P0ADT5
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7UKA_1_k12
1
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5UZC_2_k12
0
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26070
Q5HII6
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N[C@H]1C[C@@H]1c1ccccc1
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7WQ0_1_k12
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753
P49008
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7DUP_1_k12
0
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753
O96935
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3EBI_1_k12
0
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12000813
P03092
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4FMH_3_k12
0
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174
P23819
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1J54_1_k12
0
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Q6YW50
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7RHA_1_k12
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440733
Q92769
[CH1][=CH0][Branch1][Branch1][CH1][=CH1][CH1][=OH0][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][N]
O=CC=Cc1ccc(O)cc1
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8E1K_1_k12
0
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444205
Q9UKK3
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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EPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVRYDGDPWTDSDALTL...
1IVB_1_k12
0
-4.8
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107758
P23677
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SFKAAGTSGLILKRCSEPERYCLARLMADALRGCVPAFHGVVERDGESYLQLQDLLDGFDGPCVLDCKMGVRTYLEEELTKAKLRKDMYKKMLAVDPAVTKPRYMQWREGISSSTTLGFRIEGIKKADGSCSTDFKTTRSREQVLRVFEEFVQGDEEVLRRYLNRLQQIRDTLEVSEFFRRHEVIGSSLLFVHDHCHRAGVWLIDFGKTTPLPDGQILDHRRPWEEGNREDGYLLGLDNLIGILASLAER
1W2D_1_k12
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s601
O85465
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2QRD_1_k12
1
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s787
P0DUV9
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7PT2_1_k12
1
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753
O96935
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8EYF_2_k12
0
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s59
Q12830
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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4E31_2_k12
1
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679
Q60737
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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6T4N_2_k12
0
-2
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s119
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8DIZ_1_k12
0
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5ZE8_1_k12
0
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8200
P35465
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5GY2_2_k12
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753
P42448
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92824
Q04771
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Q00944
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2XIZ_1_k12
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1567
P29373
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3FAD_1_k12
0
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444205
P00947
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7SPO_1_k12
0
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s217
P00489
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2SKD_1_k12
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297998
O75643
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8BCF_2_k12
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174
P02768
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8HPZ_2_k12
0
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174
P52895
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFS
4JQ2_2_k12
0
-1.9
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64960
P11609
[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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PVTAAPPLRLASRNSVFTRSGAGPRYWNIYGYSFPHNAPIPENEWKVNIDWLAGNFADFGYDIACTDGWIEGSSRTTGNGYITSYNDSWQHDWAYWANYLAARKMKLGVYYNPLWVHRAAVEDASKTVLGRPDVKIADLVVPGDFFARDIGGNQLYWLDVTKSGAKEYVQGYVRYFKDLGVPYLRIDFLSWYEDGRDANIGQVNAPHGRANYELALSWINEAAGEDMEVSLVPHMFQDGSAELANGDLVRINADADKGGWDRLSGMRQNWQDAWPNWANPFCGFTGWSHRNGRGQLILDGDFMRASTFASDEERKTMMNL...
5AWP_1_k12
0
-4.8
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753
Q59523
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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YPESLSYPFGPDEGLALSESYTRARDTDGLIRVKLPYGEPAWLATRYEDARLVLGDARFSRALSEEHDPPRARKFNAQAKSMFNMDAPDHTRLRRLISKAFTIRRVEELRPKVHDLAHRLIDDMLAKGEPADLVADYALPIPTTVICELLGVPFEDREKFGRWTDAILSTSTLNPEEGRVKRMELVGYIGGIIAARRAQPADDLISGMIEARDVQDKLTEQELLDHCIGLLIAGHETTASQIPSFVYALLDQPQHWKRLLDDPELIPSAVEELFRFVPLGSGSAAPRYAREDIEVGGTLVRAGEPVLVALGAANRDGLRF...
3WVS_2_k12
0
-3.9
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