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
s293
P51570
[OH0][=CH0][CH2][CH2][CH2][C@@H1][C@@H1][Ring1][=Branch1][C@][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][Ring1][#Branch2][NH0][Ring2][Ring1][Branch2][H]
O=C1CCC[C@H]2NC(NC3Nc4ccccc4O3)NC3(CCCCC3)[C@H]12
AdAlLeRdQdPlQpVvAvEvLqLvAvEvAfRqRvAvFqRcEvEpFpGvAdEgPfEfLkAkVkSkAfPfGfRkVwNwLlIaGaEaHpTqDlYlNlQlGfLkVtLwPmMfAgLfEsLwMiTkVmLkVtGkSdPfRdKaDpGqLkVaSwLeLaTeTpSeEpGpAfDdEpPdQrRiLdQmFdPgLqPaTdApQpRgSaLdEaPaGdTpPpRqWlAvNlYlVlKsGqVlIsQrYlYvPdAfAdPdLfPtGyFmSyAiVyVmVyStSsVpPdLpGpGqGqLrScSrSsAlSrLsEnVlAnTsYnTlFvLrQcQvLrCtPnDdSpGd...
AALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGAASLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVS...
6ZGW_1_k12
1
-10.2
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174
Q9YMG2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
HdHdHpTdKdIdTdNpSaIpVvNvLqIqGlNqTaPdIwVaKwLdNdRpVpVfPdEqDfAfAaDiVeYtVaKrLaEqFaFpNdPqGrGrSnIlKlDsRlIlAlLvAlMlIvEvEvAcEpKvAvGvKlLaQdApGqGaTeIeVeEePeTdSdGdNpTdGdVlGnLvAlMvVvAqAlAsKvGvYyHaLyVeIyTeMfPaEpTpMhSdVpEvRvRvKvLsMsQvGvYsGvAhEhLyIdLhTfPhGnAvDcGgMrKvGrArIvAvKvAsEvEvLcVcKvEpKpGsYgFdMyPsMpQpFpDcEdEpTvTlGlKvEsIsLcEvAsFv...
HHHTKITNSIVNLIGNTPIVKLNRVVPEDAADVYVKLEFFNPGGSIKDRIALAMIEEAEKAGKLQAGGTIVEPTSGNTGVGLAMVAAAKGYHLVITMPETMSVERRKLMQGYGAELILTPGADGMKGAIAKAEELVKEKGYFMPMQFDEETTGKEILEAFGDDIPDAFVAGVGTGGTLTGVGHALKKANPNVQIYALEPAETDVYNGILEIKSDDAITMAREVGHQEGILVGISAGANIKGAIEVAKKLGKGKQVITVAPDGGDRYLSTELFNYHHTKITNSIVNLIGNTPIVKLNRVVPEDAADVYVKLEFFNPGGSIK...
9JXU_1_k12
0
-2.2
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s132
P22557
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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LYFQSMFSYDQFFRDKIMEKKQDHTYRVFKTVNRWADAYPFAQHFSKDVSVWCSNDYLGMSRHPQVLQATQETLQRHGVGAGGTRNISGTSKFHVELEQELAELHQKDSALLFSSCFVANDSTLFTLAKILPGCEIYSDAGNHASMIQGIRNSGAAKFVFRHNDPDHLKKLLEKSNPKIPKIVAFETVHSMDGAICPLEELCDVSHQYGALTFVDEVHAVGLYGSRGAGIGERDGIMHKIDIISGTLGKAFGCVGGYIASTRDLVDMVRSYAAGFIFTTSLPPMVLSGALESVRLLKGEEGQALRRAHQRNVKHMRQLLM...
5QR2_1_k12
1
-8.3
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s11
P0ABQ6
[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][=CH1...
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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MISLIAALAVDRVIGMENAMPWNLPADFAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR
5W3Q_1_k12
1
-12.1
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753
P0A9D7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MSSEELEQVWSNIKSEARALAECEPMLASFFHATLLKHENLGSALSYILANKLANPIMPAIAIREVVEEAYRSDAHMIVSAARDILAVRLRDPAVDKYSTPLLYLKGFHALQAYRIGHWLWAQDRKALAIYLQNQVSVAFGVDIHPAATIGCGIMLDHATGIVIGETAVVENDVSILQSVTLGGTGKTSGDRHPKIREGVMIGAGAKILGNIEVGRGAKIGAGSVVLQSVPAHTTAAGVPARIVGKPESDKPSLDMDQHFNGSMSSEELEQVWSNIKSEARALAECEPMLASFFHATLLKHENLGSALSYILANKLANPI...
3GVD_1_k12
0
-3.7
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s229
Q14397
[NH0][CH1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH1][=CH1][NH0][Branch1][C][H][CH1][Ring1][=C][CH1][=CH0][Branch1][C][CH3][NH0][Ring2][Ring1][C][H]
CC1=CC2NC=CC(c3ccc(Cl)cc3)N2N1
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MSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE
5XUJ_1_k12
1
-7.9
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s738
B8XX90
[CH1][=CH0][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH1][=CH0][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][#C][CH2][CH0][=CH1][CH0][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][=CH1][CH0][=Branch1][=Branch1][=CH0][Ring1][=N][OH0][H][CH2][CH0][=CH0][Branch1][Rin...
Oc1c2cc(S(O)(O)O)cc1Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)Cc1cc(S(O)(O)O)cc(c1O)C2
SdVkQdTkAeAkTdSwWdGdTdVcPiSkIiRwViYwTiAaNdNpGfIiTwEiRwCiWdDpGvGpWiYdTtGdApFdNdEdPgGaDrNdVkSyVkTdSwWdLdVdGdSpAwIiHkIiRwViYwAgShThGdThTfTtTdEiWwCiWdDgGpNpGdWiTdGdAdYdTgAdTdNd
SVQTAATSWGTVPSIRVYTANNGITERCWDGGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTGAYTATN
7ALF_2_k12
2
-5.7
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[0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0]
s726
817949
[CH1][Branch1][=C][CH1][CH1][=CH1][CH0][Branch1][Ring1][CH1][=OH0][=CH1][NH0][Ring1][Branch2][H][NH0][Branch1][C][H][CH1][=CH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][CH1][=CH1][Ring2][Ring1][Branch1]
CCOC(=O)C1=CNC(C2C=CC(C=O)=CN2)C=C1
LdAvAvAvAvAvQvAvLd
LAAAAAQAL
8V5X_1_k12
0
-2.5
[0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0]
[0,1,0,0,1,0,0,1,0]
[0,1,0,0,0,0,0,0,0]
[0,1,0,0,1,0,0,1,0]
76003244
Q9CK95
[OH0][Branch1][Branch1][CH1][=CH1][OH0][H][CH2][CH2][OH0][H]
OC=COCCO
DdVqVeTeLfTeVeGeAeTaPvSpPpHvAvKvIlLvTvYcIcNqDvNpLpAsAvDvAvGsIyKhLyDdIyVdEhYdThDaYdVpQpPrNlTvAcLlNqDvGpDnLgDqAkNyFwYyQfTfVpPqYlLvEvNvAcEcKvQvFpGvYaNqFkEdAwGdEdGfIfHkLdEfPwLkGfVkFfSaNpKqHdKlSaLpDvEpLqPdDqGqGfTeIeGeIaIeSdDdTqArNrQsSqRvAvLvEvLlLvAvTvQvGvLqVwSaIaPdEpGpDrVdNhIpNvTrViThKgLpKgNhFyDyFyRdEyVdEhGqPlQcLqVvRvScLnDv...
DVVTLTVGATPSPHAKILTYINDNLAADAGIKLDIVEYTDYVQPNTALNDGDLDANFYQTVPYLENAEKQFGYNFEAGEGIHLEPLGVFSNKHKSLDELPDGGTIGIISDTANQSRALELLATQGLVSIPEGDVNINTVTKLKNFDFREVEGPQLVRSLDDFDYAVINGNFAQEGGKTISGDALVVESPVDNPAVNVLVWKGDSKKVDAIAKLEKLLHSDEVKQYIEKTWSDGSVIPAF
3UP9_1_k12
0
-2.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
P00415
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdVkQaLwVaQkSdGaAaEaVeKaKePqGqAaSkVdKkViSkCtKqAiSdGdYdTqFlTqNpYfYkIkNwWkVwRwQdAaPvGvQgGdLiEdWtMaGwViIaNrPqYnSvGrGdTiSdYgNdQpKvFqKvGpRfVwTdMwTgVaDdTnSvTrSsTmAiYmMiEmLgSgSsLdRdSqEvDpTqAtVwYmFwCiSpSsPpYnWiGhQpGtTyLgVyTgVyShSpAdSdTfKdGfPwSdVkFdPkLaAaPdCqSaRlSdTdSpEdSqTkAdAkLiGkCiLkVgKdDfYgFdPdEdPdVkTdVkSdWkNpSvGpApLdTdSpGq...
EVQLVQSGAEVKKPGASVKVSCKASGYTFTNYYINWVRQAPGQGLEWMGVINPYSGGTSYNQKFKGRVTMTVDTSTSTAYMELSSLRSEDTAVYFCSSPYWGQGTLVTVSSASTKGPSVFPLAPCSRSTSESTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTKTYTCNVDHKPSNTKVDKRVESKYGDVVMTQSPLSLPVTLGQPASISCKSSQSLLDSDGKTYLNWFQQRPGQSPRRLIYLVSKLDSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCWQGTHFPRTFGGG...
7UE9_1_k12
0
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1567
P49419
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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4I7J_3_k12
0
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s106
Q81E02
[NH0][Branch1][C][H][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH1][=CH1][Ring1][=N][CH0][=CH0][CH0][=Branch1][#Branch2][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH1][=CH1][CH1][=CH1][Ring1][O]
Oc1ccc(NNc2ccc(S(O)(O)O)cc2)c2ccccc12
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3W79_2_k12
1
-7.3
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444205
K9N5Q8
[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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VECDFSPLLSGTPPQVYNFKRLVFTNCNYNLTKLLSLFSVNDFTCSQISPAAIASNCYSSLILDYFSYPLSMKSDLSVSSAGPISQFNYKQSFSNPTCLILATVPHNLTTITKPLKYSYINKCSRLLSDDRTEVPQLVNANQYSPCVSIVPSTVWEDGDYYRKQLSPLEGGGWLVASGSTVAMTEQLQMGFGITVQYGTNSVCPK
5GMQ_3_k12
0
-3.9
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444279
P0C7J2
[CH2][Branch1][=N][CH2][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC[N+](C)(C)O
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PKNFGLDVKITGESENDRDLGTAPGGTLNDIGIDLRPWAFGQWGDWSAYFMGQAVAATDTIETDTLQSDKSYLAAREFWVDYAGLTAYPGEHLRFGRQRLREDSGQWQDTNIEALNWSFETTLLNAHAGVAQRFSEYRTDLDELAPEDKDRTHVFGDISTQWAPHHRIGVRIHHADDSGHLRRPGEEVDNLDKTYTGQLTWLGIEATGDAYNYRSSMPLNYWASATWLTGDRDNLTTTTVDDRRIATGKQSGDVNAFGVDLGLRWNIDEQWKAGVGYARGSGGGKDGEEQFQQTGLESNRSNFTGTRSRVHRFGEAFRGE...
4XNK_1_k12
0
-3.8
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s72
P0C0Y9
[OH0][=CH0][Branch1][S][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch1][CH2][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][#Branch1][CH3]
CC1=CCNC=C1CC(=O)Nc1cccc(Cl)c1
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSvEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAdGpNhVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrShPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GDI_2_k12
2
-6.5
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31275
P37171
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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3ACC_1_k12
0
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679
159982
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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YGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
8FLH_2_k12
0
-1.6
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174
P04058
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6Z72_1_k12
0
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174
Q96T88
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3BI7_1_k12
0
-2.1
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s611
A0A024SH76
[CH1][=Branch1][#Branch1][=CH1][OH0][CH2][CH2][OH0][H][OH0][CH2][CH2][OH0][CH3]
COCCOC=COCCO
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4I5U_4_k12
0
-2.8
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s625
P50128
[C@H1][Branch2][Ring2][Branch2][NH0][Branch2][Ring2][Ring1][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][Ring1][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][H][Branch2][Ring1][N][CH0][Branch2][Ring1][#Branch1][NH0]...
CC(C)(C)C[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)N[C@H](CO)C[C@@H]1C=CNC1=O
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDcMqLaNdPhNpYsEvDvLsLvIvRvKdSdNqHvNrFiLwViQdAdGdNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKeFfVdRaIdQdPfGlQaTkFwSkVwLfAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFfNdIdDdYfDgCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLAGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7RVR_1_k12
1
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Q3YY33
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4N13_1_k12
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753
Q6ERW5
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5VKT_2_k12
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54592392
P48499
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C[C@@H](O)COP(=O)(O)O
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2Y61_2_k12
2
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s19
P85108
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7FQA_1_k12
1
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174
P0A3G3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4OG8_3_k12
0
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5717
P24863
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COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
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6RZ5_4_k12
1
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s579
H8WR05
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH1][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][P]
CC1NC=C(COP(=O)(O)O)C(C)C1=O
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2YKY_2_k12
1
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174
P0DP35
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6GZC_2_k12
0
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8900
P03420
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
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GRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFG
3NS0_1_k12
0
-3.5
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311
P0DTC1
[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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VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
7TWV_1_k12
0
-3.8
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174
P38867
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SSPGPTCYGYIDDEQDLALVFQGVFNGNLRCIERRPYDAEKVELVNPGNIFVFNEEKSGIKRWTDGFSWSPSRISGKFLVYREYNRLGSHNVPEYNIFERAHRKYFYTGLLKKTFSLKFNMTDSTKLETFHLIAYYTEKDIHQGSLRRPSENPFFHKFRPSQKLLDALQKVAVGNGRSNPS
4M8B_1_k12
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679
Q60053
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6DQ9_3_k12
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164695
P00517
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4XYP_1_k12
0
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s38
P02945
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch2][Ring1][Branch1][C@H1][Branch1][Ring1][OH0][H][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][H]
CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCCCCCC
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SDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWNVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDIEYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANVSDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRT...
6W8F_4_k12
2
-5.8
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1243054
P97438
[OH0][=CH0][Branch2][Ring1][C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][#Branch1][ClH0][CH0][=CH1][CH1][=CH0][Branch1][=N][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH3][CH1][=CH1][Ring1][N]
CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1
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SDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWNVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDIEYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANV
6W86_4_k12
1
-10.2
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985
P14779
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)O
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3EKD_1_k12
2
-5.4
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174
P20533
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
4NK9_1_k12
0
-2.2
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s215
P29473
[CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][=CH1][CH1][=CH1][CH0][Branch2][Ring1][Ring1][CH2][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][FH0][=CH1][Ring1][#Branch1][=CH1][Ring2][Ring1][=N]
[NH2+]=C(Nc1cccc(CNCCc2cccc(F)c2)c1)c1cccs1
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4KCR_4_k12
1
-9.1
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14048888
Q59643
[CH2][Branch1][#Branch1][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCC
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PANRAYPYTRLRRNRRDDFSRRLVRENVLTVDDLILPVFVLDGVNQRESIPSMPGVERLSIDQLLIEAEEWVALGIPALALFPVTPVEKKSLDAAEAYNPEGIAQRATRALRERFPELGIITDVALDPFTTHGQDGILDDDGYVLNDVSIDVLVRQALSHAEAGAQVVAPSDMMDGRIGAIREALESAGHTNVRIMAYSAKYASAYYGPFRDAVGSASNLGKGNKATYQMDPANSDEALHEVAADLAEGADMVMVKPGMPYLDIVRRVKDEFRAPTFVYQVSGEYAMHMGAIQNGWLAESVILESLTAFKRAGADGILTY...
2WOQ_2_k12
0
-2.8
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176
P30520
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4LRU_2_k12
0
-2.3
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753
P45875
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4ZDX_2_k12
0
-3.1
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753
P05027
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1E42_2_k12
0
-2.8
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176
P56216
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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EFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSR...
1VAO_1_k12
0
-3.1
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s125
P50097
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][CH2][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][CH1][SH0][CH1][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH...
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AKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIRDKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICEQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIP...
1LRT_4_k12
1
-10.4
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4369116
P29474
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6POZ_2_k12
1
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s151
P00396
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O=C(Cc1ccccc1)NC1NNC(CCSCCC2NNC(NC(=O)Cc3ccccc3)S2)S1
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3UO9_2_k12
1
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753
P08246
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdPaPfTdEdVdIdQdLdDfWqWqKfNaCfVaLeYeQeIdYaPqRqSfFeKfDdSpDdGfDpGqIgGgDaLlKvGgIcIlSvEcLlKvHvFcVvDlAlGlVgDaAeIyWeMySePaIqFaEaSaPpMcVlDqFdGrYlDaIhSqNdFlYqDwIgHhYpEvYrGhTgMpEvDsFvElEsLsLlDvKsAnHvEvLsGnLhKaVyLaLyDaFdVnPlNfHwAhSfNcEnShEpYlFnIvKcScElAvRvEpPpGpYsEvNqFqFfIdWwAaDaPfLdPaNdPpEvNdPgGpVpRgLhPaPlSeNlWdVeSaQpFlGwGfShAq...
PPPTEVIQLDWWKNCVLYQIYPRSFKDSDGDGIGDLKGIISELKHFVDAGVDAIWMSPIFESPMVDFGYDISNFYDIHYEYGTMEDFEELLDKAHELGLKVLLDFVPNHASNESEYFIKSEAREPGYENFFIWADPLPNPENPGVRLPPSNWVSQFGGSAWEWSEKRQQYYLHQFAIQQVDFDFRNPAVKQEMFNIMKFWLDKGADGFRLDALPYLIEADPADHEGRYPDDPLSGLTQFESHQLGYTIPLYTKDLIELYDVVYEWREFLDEYNKNHGGDTRVVFSEGYANVSMTMLYYGNEDGAIGAHFPFNFDFITDLS...
6LGA_1_k12
0
-4.2
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753
O14965
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdTkFdVfAaLcYaDfYdEdSdRdTdTdTpDdLdSgFdKhKgGgEdRiLdQdIdVdNdNdTpEqGdDdWwWdLwAdHaSdLpTvTpGrRdTiGdYiIgPrSvNvYvVdAdPd
MTFVALYDYESRTTTDLSFKKGERLQIVNNTEGDWWLAHSLTTGRTGYIPSNYVAP
4Y92_1_k12
0
-2.8
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[0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
90655273
P16932
[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
LdNqDpDpAvTvFvWvRvNvAcRvHpHdLdVdRdYdGdGdTdFdEdPsMfIaIfEdRdAfKdGfSqFwVtYaDtApDvGrRdAtIfLgDnFqTcSlGvQvMlSfAqVqLvGtHpCpHdPvEvIlVvSvVlIlGvEvYdAvGvKpLfDwHfLdFdSvGvMdLaSdRpPlVvVvDvLlAqTvRvLvAqNvIpTdPdPdGfLwDhRgAkLwLkLfSfTaGqAlElSaNvEvAlAvIqRvMlAlKcLlVlTqGvKfYhEaIeVeGeFaAqQcSaWqHrGdMdTdGqAvAsAvSlArThYhSvAdGdRpKpGdVpGdPdAhAdVp...
LNDDATFWRNARHHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQ...
1DGE_2_k12
0
-4.4
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1110
Q13133
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
TdEdLdLdKaPqRaTaLpAvDsLlIlRvIvLvHlEvLqFqAvGdDdEdVhNpVvEvEsVnQqAvVrLlElAsYdEqSqNdPcAvErWcAvLlYqAaKdFqDdQvYpRaYkTfRwNgLwVaDdQqGsNvGqKfFkNtLkMtIkLiCkWgGdEaGfHhGkSdSfIwHwDaHqTpDqSkHkCkFkLkKaLwLnQdGaNkLkKkEkTwLfFwDaWqPdDdKqKfSfNaEqMtIdKtKpSdEmRdTiLhRdEhNsQhCmAdYiIdNhDvSvIvGgLiHiRmViEtNrVnSdHpTpEdPmAtVmSmLiHmLmYiSgPnPdFdDqTk...
TELLKPRTLADLIRILHELFAGDEVNVEEVQAVLEAYESNPAEWALYAKFDQYRYTRNLVDQGNGKFNLMILCWGEGHGSSIHDHTDSHCFLKLLQGNLKETLFDWPDKKSNEMIKKSERTLRENQCAYINDSIGLHRVENVSHTEPAVSLHLYSPPFDTCHAFDQRTGHKNKVTMTFHSKFGIRTP
4YNI_1_k12
0
-4.9
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69440884
Q76LV2
[CH0][Branch1][Ring2][CH2][CH2][CH3][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][Ring2][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][Ring2][Ring1][Branch2]
CCCc1cc(-n2c(=O)[nH]c3ccccc32)c(O)cc1O
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EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE
4YKR_2_k12
1
-9.2
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679
D0VWR1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5QBG_2_k12
0
-2
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444655
P05164
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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SNADDLQMIEMHELIQEFYYYALTKTVEGEQALTYLQERGFTDALIKERGIGFAPDSSHFCHDFLQKKGYDIELAYEAGLLSRNEENFSYYDRFRNRIMFPLKNAQGRIVGYSGRTYTGQEPKYLNSPETPIFQKRKLLYNLDKARKSIRKLDEIVLLEGFMDVIKSDTAGLKNVVATMGTQLSDEHITFIRKLTSNITLMFDGDFAGSEATLKTGQHLLQQGLNVFVIQLPSGMDPDEYIGKYGNDAFTTFVKNDKKSFAHYKVSILKDEIAHNDLSYERYLKELSHDISLMKSSILQQKAINDVAPFFNVSPEQLANE...
4EDV_1_k12
0
-4.5
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16757114
P25006
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3VBK_2_k12
1
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444205
P05164
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7LAE_1_k12
0
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753
O07529
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MTADLKSLAKRIYEAYLKNFNMNKVKARVILSGSNNPPFVIHDMETLCMAEKTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIYRDMY
6KB4_1_k12
0
-3.5
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753
P24627
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AHCIGITDRDFIEGVHGGTWVSATLEQDKCVTVMAPDKPSLDISLETVAIDGPAEARKVCYNAVLTHVKINDKCPSTGEAHLAEENEGDNACKRTYSDRGWGNGCGLFGKGSIVACAKFTCAKSMSLFEVDQTKIQYVIRAQLHVGAKQENWNTDIKTLKFDALSGSQEAEFTGYGKATLECQVQTAVDFGNSYIAEMEKESWIVDRQWAQDLTLPWQSGSGGVWREMHHLVEFEPPHAATIRVLALGNQEGSLKTALTGAMRVTKDTNDNNLYKLHGGHVSCRVKLSALTLKGTSYKMCTDKMSFVKNPTDTGHGTVVM...
6EPK_1_k12
0
-3.6
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444279
P86993
[CH2][Branch1][=N][CH2][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC[N+](C)(C)O
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1YIV_1_k12
0
-4.7
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62551
P50128
[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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6A93_3_k12
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8117
P00760
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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1OI1_1_k12
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445395
Q02127
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5ZFA_1_k12
1
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753
Q9Y006
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6UWP_1_k12
0
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445184
Q6IUF7
[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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3KAS_2_k12
0
-2.9
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753
Q9BWD1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdSvDwPfVkVfIfVfSfAkAaRkTaIaIwGaSaFqNvGgAdLcAlApVpPqVfQlDlLlGlSlTqVfIvKlEvVqLcKvRvAqTvVhAdPlEqDqVwSqEeVeIeFfGfHeVfLqAcApGpCsGdQdNfPsVqRvQsAsSsVvGsAnGvIrPdYpSvVhPyAyWhSyCdQyMqIwClGqSgGfLvKvAqVvCvLvAvVrQvScIqGvIvGpDnStSfIkVyVkAgGfGyMwEfNnMlSnKpArPaHfLdAwYdLpRvTvGhVdKpIdGdEdMtPdLrThDgScIcLvCvDrGhLaTaDfApFpHpNrCaHgMpGlIqTl...
GSDPVVIVSAARTIIGSFNGALAAVPVQDLGSTVIKEVLKRATVAPEDVSEVIFGHVLAAGCGQNPVRQASVGAGIPYSVPAWSCQMICGSGLKAVCLAVQSIGIGDSSIVVAGGMENMSKAPHLAYLRTGVKIGEMPLTDSILCDGLTDAFHNCHMGITAENVAKKWQVSREDQDKVAVLSQNRTENAQKAGHFDKEIVPVLVSTRKGLIEVKTDEFPRHGSNIEAMSKLKPYFLTDGTGTVTPANASGINDGAAAVVLMKKSEADKRGLTPLARIVSWSQVGVEPSIMGIGPIPAIKQAVTKAGWSLEDVDIFEINEA...
1WL4_1_k12
0
-3.1
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s615
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311
Q6FCH1
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6ACS_2_k12
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s732
G2QG48
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CNCCN(C)c1cc(F)cc(CCC2C=C(C)C=C(N)N2)c1
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4UH9_1_k12
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s88
B0KM58
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1W1U_1_k12
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6WE8_2_k12
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s22
Q8KN28
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4JYD_1_k12
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6503
Q93SW9
[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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EATAGTVTVNAITSDDVINASEAAGTVAVSGTATGGDIAEGDTVTLEINGETYTTTVDANGEWSVDVAGSDLAADTAFDAVVTSSDAAGNTVDTTGSSTHTVDTEATAGTVTVNAITSDDVINASEAAGTVAVSGTATGGDIAEGDTVTLEINGETYTTTVDANGEWSVDVAGSDLAADTAFDAVVTSSDAAGNTVDTTGSSTHTVDTEATAGTVTVNAITSDDVINASEAAGTVAVSGTATGGDIAEGDTVTLEINGETYTTTVDANGEWSVDVAGSDLAADTAFDAVVTSSDAAGNTVDTTGSSTHTVDTEATAGTVT...
4P99_3_k12
0
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s401
P01857
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NC1NC(=O)C2=C(N1)N(C[C@H](COCCP(=O)(O)O)OCCP(=O)(O)O)CN2
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6APT_2_k12
1
-7.5
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3776
P03069
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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RMKQLEDKVELLSKNYHLENEVARLKKLVGERRMKQLEDKVELLSKNYHLENEVARLKKLVGER
4TL1_2_k12
0
-1.9
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439554
P16213
[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][C][CH3][OH0][Ring1][#C]
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
KdSaVaIaRfWaCeTfIaSdSvPlElEqKvKqCqNvNvLvRqDvLvTaQdQpEpRpIySgLyTdCyVhQyKdAhTdYpLvDvCrIlKvAcIlAqNvNvEnAhDfAkIfSwLfDaGlGlQvAlFlEvAcGcLdApPpYnKnLwKfPfIfAkAaEfVwYfEdHdTdEvGhSiTfTfSkYfYfAkVfAkVkVfKfKdGpTdEdFfTaVvNlDvLqQfGaKfTeSaCeHfTaGaLdGsRhSpAlGrWhNlIlPvIlGlTvLcLcHvRvGvAlIfEpWdEqGaIcEvSvGdSaVsEvQvArVvAcKnFrFySvAaSyCaVhPqGh...
KSVIRWCTISSPEEKKCNNLRDLTQQERISLTCVQKATYLDCIKAIANNEADAISLDGGQAFEAGLAPYKLKPIAAEVYEHTEGSTTSYYAVAVVKKGTEFTVNDLQGKTSCHTGLGRSAGWNIPIGTLLHRGAIEWEGIESGSVEQAVAKFFSASCVPGATIEQKLCRQCKGDPKTKCARNAPYSGYSGAFHCLKDGKGDVAFVKHTTVNENAPDQKDEYELLCLDGSRQPVDNYKTCNWARVAAHAVVARDDNKVEDIWSFLSKAQSDFGVDTKSDFHLFGPPGKKDPVLKDLLFKDSAIMLKRVPSLMDSQLYLGFE...
1N04_1_k12
0
-4.3
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753
Q16873
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HHHHHHKDEVALLAAVTLLGVLLQAYFSLQVISARQAFRVSPPLTTGPPEFERVYRAQVNCSEYFPLFLATLWVAGIFFHEGAAALCGLVYLFARLRYFQGYARSAQLRLAPLYASARALWLLVALAALGLLAHFLPAALRAALLGRLRT
3LEO_4_k12
0
-2.4
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s444
Q8DIF8
[C@@H1][Branch2][Ring2][=Branch1][CH2][OH0][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][=N][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][OH0][Ring2][Ring1][Ring2][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH...
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CS(O)(O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCC
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RGWFDILDDWLKRDRFVFVGWSGILLFPCAYLALGGWLTGTTFVTSWYTHGLASSYLEGCNFLTVAVSTPANSMGHSLLLLWGPEAQGDFTRWCQLGGLWTFIALHGAFGLIGFMLRQFEIARLVGVRPYNAIAFSAPIAVFVSVFLIYPLGQSSWFFAPSFGVAAIFRFLLFFQGFHNWTLNPFHMMGVAGVLGGALLCAIHGATVENTLFQDGEGASTFRAFNPTQAEETYSMVTANRFWSQIFGIAFSNKRWLHFFMLFVPVTGLWMSAIGVVGLALNLRSYDFISQEIRAAEDPEFETFYTKNLLLNEGIRAWMAP...
5TIS_5_k12
2
-6.8
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s575
Q06187
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NC(=O)C1=C(Nc2ccc(C3CCNCC3)cc2)NC(N2CCCCC2)=CN1
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YGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCWVNDQGVVKVSDFGLSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
8GC8_2_k12
1
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145994843
O53512
[CH2][Branch2][Ring1][Ring2][CH2][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][Ring1][N][NH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][CH2][NH0][CH1][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Ring1][Branch2][=OH0][H]
O=C(Cn1cccc(O)c1=O)NCCc1ccc(-c2ccccc2)cc1
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MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
6RLY_1_k12
1
-10.7
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174
P01889
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PQADYSGEIAELYDLVHQGKGKDYHREAADLAALVRRHSPKAASLLDVACGTGMHLRHLADSFGTVEGLELSADMLAIARRRNPDAVLHHGDMRDFSLGRRFSAVTCMFSSIGHLAGQAELDAALERFAAHVLPDGVVVVEPWWFPENFTPGYVAAGTVEAGGTTVTRVSHSSREGEATRIEVHYLVAGPDRGITHHEESHRITLFTREQYERAFTAAGLSVEFMPGGPSGRGLFTGLPGA
3PFG_3_k12
0
-2.9
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8200
P05413
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA
7FEK_2_k12
0
-3.4
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753
Q9FD71
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SVPSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVNTVNLSTMAAIVVAAAGVPVVKHGNRAASSLSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSAEWLPAWEEG...
4N5V_2_k12
0
-2.9
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174
P17243
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQS
4QMT_2_k12
0
-2
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753
P52895
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2ZSE_1_k12
0
-3.5
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12388
P02945
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GAA_9_k12
0
-4.3
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6503
Q8CM25
[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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4GO9_1_k12
0
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679
P24021
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QBD_1_k12
0
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s432
Q9D020
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CS[C@@H]1[C@H](C)[C@H]([C@H](C=O)[C@@H](C)O)N[C@H]1C(=O)O
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5E1I_1_k12
2
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444205
Q9YMG2
[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
GdTeKaSeVaTeRePeTaRqSaSkAdEkIdTwCaDaLdTdVdIdNpAdFqYkIkHwWkYwLfHdQdEpGpKdAdPiQdRtLqLwYmYaDgVvSvNvSrKdDiVgLgEdSpGpLdSdPpGpKqYwYhTwHdTpPpRdRpWpSiWtImLiImLgRgNrLdIdEqNvDvSfGgVwYmYwCiAwTdWcDpRcYvKpKiLdFtGgSpGtTyTtLyVgVyThDpKdQdLaDdApDaVqSdPwKdPwTdIkFdLwPfSdIpAvEcTcKvLpQpKqAkGgTkYiLkCiLkLtEdKnFhFpPdDqVdIkKdIkHwWkQdEfKpKpSdNp...
GTKSVTRPTRSSAEITCDLTVINAFYIHWYLHQEGKAPQRLLYYDVSNSKDVLESGLSPGKYYTHTPRRWSWILILRNLIENDSGVYYCATWDRYKKLFGSGTTLVVTDKQLDADVSPKPTIFLPSIAETKLQKAGTYLCLLEKFFPDVIKIHWQEKKSNTILGSQEGNTMKTNDTYMKFSWLTVPEESLDKEHRCIVRHENNKNGVDQEIIFPPIKTDVIT
4LFH_1_k12
0
-3.9
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174
Q02567
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4H07_2_k12
0
-2.1
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s491
P0A1F6
[CH0][Branch1][N][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][Ring1][S]
Nc1cccc(C2=CC=CNC2)c1
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SMTSHSWLCDGRLLCLHDPSNKNNWKIFRECWKQGQPVLVSGVHKKLKSELWKPEAFSQEFGDQDVDLVNCRNCAIISDVKVRDFWDGFEIICKRLRSEDGQPMVLKLKDWPPGEDFRDMMPTRFEDLMENLPLPEYTKRDGRLNLASRLPSYFVRPDLGPKMYNAYGLITAEDRRVGTTNLHLDVSDAVNVMVYVGIPIGEGAHDEEVLKTIDEGDADEVTKERIHDHKEKPGALWHIYAAKDAEKIRELLRKVGEEQGQENPPDHDPIHDQSWYLDQTLRKRLYEEYGVQGWAIVQFLGDAVFIPAGAPHQVHNLYSC...
5RAK_1_k12
0
-4.7
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s1040
Q29422
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3L9R_3_k12
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753
P02945
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6P01_1_k12
0
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s659
P31206
[OH0][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][CH3][CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Ring1][#Branch2][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][ClH0][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][Branch2]
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3JVR_1_k12
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310
P07774
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3GLB_2_k12
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15906
Q15059
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3HXU_2_k12
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18609349
P05045
[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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1LU1_1_k12
2
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