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
s731
P9WMC1
[C@@H1][Branch2][Ring1][Ring1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][H][H][OH0][H][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2...
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
MdAdFpRlKcSpNpVpYpLsSvLvVvNcScYqIfIwDqSpPwQaPqSvSfIaNdYpWlWvNlMlGvSvLvLlGvLvClLlVvIlQlIlVvTlGvIvFvMlAvMvHqYaSdSlNfIlEvLcAqFqSvSsVlEvHcIlMcRpDpVnHdNcGsYlIlLsRvYlLsHnAvNlGsAlSvFlFsFlMvVsMlFvMsHnMvAlKvGcLvYfYqGvSvYcRaSpPpRcVvTvLlWlNvVlGsVlIvIlFvIvLlTsIvAlTlAvFlLlGvYlClCsVnYqGfQaMlSnHqWvGsAlTqVvIvTlNlLlFqSlAlIpPpFpVcGrNvDv...
MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFILTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKV...
3CXH_4_k12
2
-6.9
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174
P23883
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6B4R_3_k12
0
-2.8
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90655273
O75116
[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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1XHK_1_k12
0
-4.3
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37851
Q8N6T7
[N@@+1][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][SH0][H]
C[N+](C)(C)CCS
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6UQW_1_k12
0
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679
P28482
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GEE_1_k12
0
-2
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s608
P26664
[CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][Branch1][C][H][C@@H1][Branch1][#Branch2][NH0][CH2][CH2][C@@H1][Ring1][Ring2][CH2][OH0][H][NH0][Branch1][C][H][CH1][Ring2][Ring1][Ring1][CH0][=CH1][NH0][Branch1][N][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][NH0][Branch1...
OC[C@H]1CCN1[C@@H]1NC(C(F)(F)F)=CC(C2=CN(C3CCNCC3)NC2)N1
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PRGSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIVHHSSGLVPRGSQILCVGLVVLD...
8UG1_2_k12
1
-9.3
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753
V5TDY7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdAcGqAdGdAdMdTdIqVlNsRvIvRvTsDlVqVvNvVvAcKvSvFqGvAaEdYaSdEpAvVqIvDvQlIcFcQvGlFcGsEvKvFcTsNpTfGfFkAkIwRkVwQwNdKdRpNpQdKgViDwCiNkIiRkYgGkEdAfKdEfNdCqLvAvWvDvIsAcRvEvSsGvLqLdSdDdQdGvHaPlVlDvTcLqIvQvElMvFsQvAqIaPtAaIrAmYkGmAwDmFaDtIrNhYhGhLtVfKkIiWkHgLfPhKqIwVdPfVvEvEsAvFvKsIrPpSsLaPaKpSlVvNvAvHcIvDvFvFcKvKvYlHvLqDgAtLwCg...
SAGAGAMTIVNRIRTDVVNVAKSFGAEYSEAVIDQIFQGFGEKFTNTGFAIRVQNKRNQKVDCNIRYGEAKENCLAWDIARESGLLSDQGHPVDTLIQEMFQAIPAIAYGADFDINYGLVKIWHLPKIVPVEEAFKIPSLPKSVNAHIDFFKKYHLDALCALTVDYRNKSTNLYFDAHHPEQRTTQFYKNILQSQQFEVPSDEVLEILVNCPEIAVTFNWSSPGIERMCFYTAFVNRETVPQHINPVLKKFAQEAPALLDNPGFLVGWSFGPKGTYIKIDVDYHGLVVPSFFHMHNLPLP
5YNT_3_k12
0
-3.5
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753
Q3JLL8
[CH2][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
OCC(O)CO
AdPdYaLdPdLdAlSpDdHdRpNfGqEaVdQpTdAdSwNlAkWaLkEeVfDaLqGqAlFlElHlNlIvQvTvLlKdDvRvLqGdDpKpGgPaKaIeCaAeIeMqKeAlDcAqYlGlHqGhIlDlLpLhVlPlSsVvVvKvAvGvIrPqChIyGeIyAaSaNlEnEsAlRvVsAnRvEsKsGpFdTdGhRaLyMeRyVpRaAaAdTdPlAvErVlElQvAsLvPvYsKlMyEaEyLeIaGaSfLlVvSsAlQlGsIsAlDvIsAlQvRvHvHvThNaIhPeVyHeIaAeLdNcSlAlGpMpSpRhNhGhIhDyLvRvLdAv...
APYLPLASDHRNGEVQTASNAWLEVDLGAFEHNIQTLKDRLGDKGPKICAIMKADAYGHGIDLLVPSVVKAGIPCIGIASNEEARVAREKGFTGRLMRVRAATPAEVEQALPYKMEELIGSLVSAQGIADIAQRHHTNIPVHIALNSAGMSRNGIDLRLADSKEDALAMLKLKGITPVGIMTHFPVEEKEDVKMGLAQFKLDSQWLLEAGKLDRSKITIHAANSFATLEVPDAYFDMVRPGGLLYGDSIPSYTEYKRVMAFKTQVASVNHYPAGNTVGYDRTFTLKRDSWLANLPLGYSDGYRRALSNKAYVLIQGQKVP...
4BF5_2_k12
0
-4.9
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s32
P51874
[OH0][CH2][CH2][OH0][CH0][=CH1][CH0][=CH0][Branch2][Ring1][=N][OH0][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][#Branch1][NH0][Ring1][O][CH2][CH2][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring2][Ring1][=Branch2][CH1][=CH1][Ring2][Ring1][#Branch1]
CN1CCCCN2C3=CCNC=C3Oc3ccc(cc32)OCCOCC1
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EPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
7XSV_1_k12
1
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444205
P11838
[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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3M5I_1_k12
2
-5.1
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s497
Q03111
[C@@H1][Branch1][C][CH3][Branch1][N][CH2][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][CH2][CH1][=OH0]
C[C@H](CC(=O)C(=O)O)C(=O)CC=O
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DLLVPKLTASVTDGAVGVTVDAPVSVTAADGVLAAVTMVNDNGRPVAGRLSPDGLRWSTTEQLGYNRRYTLNATALGLGGAATRQLTFQTSSPAHLTMPYVMPGDGEVVGVGEPVAIRFDENIADRGAAEKAIKITTNPPVEGAFYWLNNREVRWRPEHFWKPGTAVDVAVNTYGVDLGEGMFGEDNVQTHFTIGDEVIATADDNTKILTVRVNGEVVKSMPTSMGKDSTPTANGIYIVGSRYKHIIMDSSTYGVPVNSPNGYRTDVDWATQISYSGVFVHSAPWSVGAQGHTNTSHGCLNVSPSNAQWFYDHVKRGDIV...
5DC2_3_k12
2
-5.3
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753
C1CE08
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3VFL_1_k12
0
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79025
A4U7A6
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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2FVY_3_k12
1
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174
Q6F4N1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8BGN_1_k12
0
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57031297
Q60053
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CCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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VMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL
4YK5_6_k12
0
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s196
O75469
[NH0][Branch2][Ring2][C][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][P][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][#Branch2][NH1][NH0][Ring1][S][H][Branch1][C][H][CH0][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][=CH1][CH1][=CH0][...
CCC[C@H](CC)Oc1ccc(C(=O)OC)cc1NC(=O)C1=C(C)N(c2cc(OC)ccc2OC)NN1
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GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGKEIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDIHPFATPLMQEVFGISLTERHKILHRLLQEGS
8SVX_1_k12
1
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53466893
P42196
[NH0][Branch1][C][H][CH1][=CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Ring2][Ring1][#Branch1][NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH0...
O=C(Cc1ccc(O)cc1)NC1=C(Cc2ccccc2)NC(c2ccc(O)cc2)=CN1
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VKLKTDFDNPRWIKRHKHMFDFLDINGNGKITLDEIVSKASDDICAKLEATPEQTKRHQVCVEAFFRGCGMEYGKEIAFPQFLDGFKQLATSELKKWARNEPTLIREWGDAVFDIFDGTITLDEWKAYGKISGISPSQEDCEATFRHCDLDNSGDLDVDEMTRQHLGFWYTLDPEADGLYGNGVP
1S36_1_k12
1
-12.6
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447053
P30822
[CH2][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][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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8DU5_4_k12
0
-3.3
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176
P78559
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
EdWvEvAvLvEvKvKvLvAvAvLvEvSvKvXvQvAvLvEvKvKvLvEvAvLvEvHvGdEdWvEvAvLvEvKvKvLvAvAvLvEvSvKvXvQvAvLvEvKvKvLvEcAvLvEvHpGdEdWvEvAvLvEvKvKvLvAvAvLvEvSvKvXvQvAvLvEvKvKvLvEvAvLvEvHvGd
EWEALEKKLAALESKXQALEKKLEALEHGEWEALEKKLAALESKXQALEKKLEALEHGEWEALEKKLAALESKXQALEKKLEALEHG
5U9T_3_k12
0
-2.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
8172
Q8RMD4
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
SdKcGlElEvLlFqTqGaVkVfPkIeLwVeEwLeDwGeDaVaNvGnHdKtFwSiVkRiGkEiGwEiGaDrAlTcNqGqKkLtTwLiKkFiIfCgTpTvGfKdLdPqVwPaWpPqTvLcVpTvTvLrVaLcClFsAaRhYePdDpHvMfKpQlHaDnFqFqKsSqAlMpPqEqGfYkVwQkEwRkTwIkSqFkKpDpDaGkYiYkKtTkRiAwEtVfKhFdEdGpDrTyLtVyNiRyImEyLiKyGiIdDgFgKdEcDcGdNcItLsGvHvKfLfEdYnNfMfNdSkHdNkAwYkIkTaAfDdKvQvKqNqGwIiKwStNw...
SKGEELFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTLKFICTTGKLPVPWPTLVTTLVLCFARYPDHMKQHDFFKSAMPEGYVQERTISFKDDGYYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNMNSHNAYITADKQKNGIKSNFKIRHNVEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQNALSKDPNEKRDHMVLLEFVTAAGITLGMDEL
7A88_2_k12
0
-3.7
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124886
P12581
[CH0][=Branch1][C][=OH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H]
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
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SPVLFDFIEDTEPFRKSADKALEVYKSESEAYASFRVDRVERVTRVKGGERTNYYVDFSVRNCSRSHFHRHPAFGFCRADLSFDVEASNLENPEDVIISCEVFNFEEHGNISGFR
4CCV_1_k12
0
-4.6
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753
P00780
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TKNVIRGKYHPEFLQNEVLADIFAHTAQTLPDKTALIEADKTLSYGELYQQALIMAQHLALKGVKPGHIVGLWLPRGIELLKAQLAICLSGAAWLPFDMDTPADRIAVCLEDAEAVGMITTDEWYEHLAEVPQTKWTNTELQKPLSESVSLAKTTPDQPAYIIYTSGSTGKPKGIVITQKNICHFLRSENSILGIQEQDKVYQGFSVAFDMSFEEIWLSYLVGATLWIAPKSLVSDPERLCQTLKQEQITVLHAVPTLLALFPEDVPNLRIINLGGEMCPDSLVDRWALPHHQMFNTYGPTETTVSASLELLERGKPVTI...
8G98_1_k12
0
-3.3
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4149241
P12319
[NH0][Branch1][S][CH0][Branch1][N][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][=OH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
O=C(O)CNC(=O)NC1CCCCC1
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TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFL...
1ZD2_1_k12
2
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449607
Q15485
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444205
Q9HCN6
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5OU8_2_k12
0
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174
Q9AR73
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7TWE_1_k12
0
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174
Q9EPH0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5EUU_1_k12
0
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890
O43293
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8FIL_1_k12
0
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s1071
P29474
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DLPPQLSFGLYVAAFALGFPLNVLAIRGATAHARLRLTPSAVYALNLGCSDLLLTVSLPLKAVEALASGAWPLPASLCPVFAVAHFAPLYAGGGFLAALSAARYLGAAFPPCYSWGVCAAIWALVLCHLGLVFGLEAPGGWLDHSNTSLGINTPVNGSPVCLEAWDPASAGPARFSLSLLLFFLPLAITAFCFVGCLRALARGSNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNS...
5TZR_4_k12
1
-10.7
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s221
Q8KES3
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH1][=CH0][Branch1][N][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@@H](O)[C@@H](O)C1=CNC2=C(N1)C(=O)NC(N)N2
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KHILLITGAGKGIGRAIALEFARAARHHPDFEPVLVLSSRTAADLEKISLECRAEGALTDTITADISDMADVRRLTTHIVERYGHIDCLVNNAGVGRFGALSDLTEEDFDYTMNTNLKGTFFLTQALFALMERQHSGHIFFITSVAATKAFRHSSIYCMSKFGQRGLVETMRLYARKCNVRITDVQPGAVYTPMWGKVDDEMQALMMMPEDIAAPVVQAYLQPSRTVVEEIILRPTSGDI
2BD0_2_k12
1
-7.1
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39950125
P11838
[NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][C@@][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][Ring1][=Branch2][CH2][CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring2][Ring1][Ring1]
O=C(N1CCC[C@@H](O)C1)C1(c2ccccc2)CC1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5DR1_4_k12
1
-7.1
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79025
P49065
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6UAZ_1_k12
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174
C0KTJ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5PXE_2_k12
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679
P47811
[OH0][=S@@][Branch1][C][CH3][CH3]
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5RA7_1_k12
0
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P26281
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13134
P45745
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444205
Q9USP7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6EG0_5_k12
0
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s93
551517
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FDDKILLITGGTGSFGNAVMKRFLDSNIKEIRIFSRDEKKQDDIRKKYNNSKLKFYIGDVRDSQSVETAMRDVDYVFHAAALKQVPSCEFFPVEAVKTNIIGTENVLQSAIHQNVKKVICLSTDKAAYPINAMGISKAMMEKVFVAKSRNIRSEQTLICGTRYGNVMPDMTRFLMSLEDAVELVVHAFKHAETGDIMVQKAPSSTVGDLATALLAETLLTREEYAQCEDMGDYFRVPADSYEYNSDNTHILTVEEIKEKLLTLEYVRNEL
3VVB_1_k12
1
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8200
P02945
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLE
8AK7_6_k12
0
-4.8
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10267
P02699
[C@@][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][Ring2][Ring1][=Branch2]
O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O
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ADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVE...
5SCI_2_k12
1
-8.8
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753
Q6R2V0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DIEELETKAVGMSNDGRFLKFDIEIGRGSFKTVYKGLDTETTVEVAWCELQDRKLTKSERQRFKEEAEMLKGLQHPNIVRFYDSWESTVKGKKCIVLVTELMTSGTLKTYLKRFKVMKIKVLRSWCRQILKGLQFLHTRTPPIIHRDLKCDNIFITGPTGSVKIGDLGLATLKRASFAKAVIGTPEFMAPEMYEEKYDESVDVYAFGMCMLEMATSEYPYSECQNAAQIYRRVTSGVKPASFDKVAIPEVKEIIEGCIRQNKDERYSIKDLLNHAFFQE
6OL2_2_k12
0
-3.3
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447315
Q498M4
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7LDK_1_k12
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753
P24425
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2UWW_1_k12
0
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301842
Q9I3D1
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CC=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
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2BXP_2_k12
1
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8117
P00157
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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8JWZ_5_k12
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8200
P0DTC1
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
7T4B_1_k12
0
-3.6
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13023332
P07550
[CH1][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch1][CH0][Branch2][Ring1][C][OH0][CH2][C@H1][Branch1][O][CH2][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH3][OH0][H][=CH1][CH1][=CH1][Ring1][P]
CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12
VdWvVlVvGvMlGvIvVvMlSvLvIlVlLvAlIlVqFvGlNlVvLlVlIlTvAlIcAvKpFdEdRvLcQvTaVlTlNsYvFlIvTnSlLlAsCvAlDlLnVcMcGsLpAlVaVsPvFqGlAsAvHcIpLsMvKvMwWaTpFpGfNlFvWsClElFvWnTqSlIsDvVlLlCsVlTlAlSnIlWlTsLlClVvIsAlVqDqRlYlFvAcIcTvSdPpFvKnYlQhSgLpLdTdKpNvKvAsRvVvIsIsLvMcVsWsIvVvSsGsLcTlSrFnLcPcIrQvMvHvWvYfRqAaTdHdQpEvArIvNvCqYnAvEdEgTgCh...
VWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIWTLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNA...
6PS0_4_k12
1
-8.1
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s706
P15121
[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...
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1AZ1_1_k12
1
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s1025
P45073
[C@@H1][Branch1][S][OH0][CH2][CH2][CH2][CH2][CH2][CH2][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][O][OH0][C@@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][...
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OCCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
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6MJP_2_k12
2
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8200
P12821
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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2XYD_6_k12
0
-2.8
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92209622
P02945
[C@H1][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][C][CH3][NH0][Branch1][C][H][H]
C[C@@H](N)[C@@H](CCCCCC(=O)O)CC(=O)O
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6K37_2_k12
2
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s70
P15121
[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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
4LAZ_1_k12
1
-13
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753
P15121
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LDWVDGRPAAELSVRDRGLAYGDGLFETLAVRAGTPRLLERHLARLEEGCRRLAIPLDTAALRQELLAFCAALGDGVAKLIVTRGEGLRGYAPPAEASPRRILSGSPRPAYPERHWQQGVRLFACRTRLAEQPLLAGLKHLNRLEQVLARAEWSDAGHAEGLMLDVHERVVEGVFSNLLLVLDGTLVAPDLRRCGVAGVMRAELLERAEGIGVPLAIRDVSMAELATADEVFLCNSQFGIWPVRALDEHVWPVGELTRKLQDQLRDDLDFLDWVDGRPAAELSVRDRGLAYGDGLFETLAVRAGTPRLLERHLARLEEGC...
2Y4R_4_k12
0
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5288845
P31415
[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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3UOM_1_k12
0
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15600
P55245
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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5B2N_5_k12
0
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753
P00490
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4PNA_1_k12
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P0A2K1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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s252
Q6QIB5
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3Q0U_1_k12
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s17
P20509
[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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GAMDPDVRCINWFESHGENRFLYLKSRCRNGETVFIRFPHYFYYVVTDEIYQSLSPPPFNARPLGKMRTIDIDETISYNLDIKDRKCSVADMWLIEEPKKRSIQNATMDEFLNISWFYISNGISPDGCYSLDEQYLTKINNGCYHCDDPRNCFAKKIPRFDIPRSYLFLDIECHFDKKFPSVFINPISHTSYCYIDLSGKRLLFTLINEEMLTEQEIQEAVDRGCLRIQSLMEMDYERELVLCSEIVLLRIAKQLLELTFDYVVTFNGHNFDLRYITNRLELLTGEKIIFRSPDKKEAVHLCIYERNQSSANTTFHVNNN...
5N2E_4_k12
0
-4.6
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3014112
C0SPC3
[CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH0][Branch1][Ring1][CH2][CH3][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#C][Ring1][=Branch1]
CCC1=C(C)C(=O)c2ccccc2C1=O
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MPRYAMAIDLSLCVGCAACAVACKMENEVPPGVFNLWIREREVGEYPNLVVEFRPEQCLHCENPPCVPVCPTGASYQTKDGLVLVDPKKCIACGACIAACPYDARYLHPAGYVSKCTFCAHRLEKGKVPACVETCPTYCRTFGDLEDPESPVAKALKAAERVDVLRPEQGTRPKLFYLNAPSKKGLTRESEVHHAEFYGLPNAQEFWHWTNALHFVLVGLAGGVALLAALLHLKGDAEARRYTLYALMLIALDLFILWAESPARFRFTHIWLFLSFHPTSPIWWGAWGLGLGFLTGGLLYLGKGSQRALAWALLVFSLVA...
2VPW_1_k12
1
-7.3
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174
P46934
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SRDYKRKYEFFRRKLKKQNDIPNKFEMKLRRATVLEDSYRRIMGVKRADFLKARLWIEFDGEKGLDYGGVAREWFFLISKEMFNPYYGLFEYSATDNYTLQINPNSGLCNEDHLSYFKFIGRVAGMAVYHGKLLDGFFIRPFYKMMLHKPITLHDMESVDSEYYNSLRWILENDPTELDLRFIIDEELFGQTHQHELKNGGSEIVVTNKNKKEYIYLVIQWRFVNRIQKQMAAFKEGFFELIPQDLIKIFDENELELLMCGLGDVDVNDWREHTKYKNGYSANHQVIQWFWKAVLMMDSEKRIRLLQFVTGTSRVPMNGF...
2XBF_1_k12
0
-1.9
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s86
P80457
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4PJF_1_k12
1
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439730
Q5J1R4
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C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O
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6ZI3_3_k12
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P0ABQ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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P00390
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7E25_2_k12
2
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s613
O91745
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s621
P16278
[ClH0][CH0][=CH1][CH0][Branch2][Ring1][Branch2][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][Branch2][=OH0][=CH0][Branch2][Ring2][Branch1][NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][ClH0][CH0][Branch1][S][CH2][NH0][Br...
COc1cc(Cl)cc(C(=O)NC2C=CC(Cl)=CN2)c1NC(=O)c1scc(CN(C)C2NC=CO2)c1Cl
IdVaGdGfQfEfCdKdDwGqErCqPqWqQkAkLfLkIaNaEpEvNrEdGgFqCeGiGwTgIaLaSfEqFfYkItLkTfAfAqHvCvLvYvQvAyKdRaFiKwVmRwVfGlDaRfNfTqEpQdEcEpGpGqEiAdViHwEhVfEpVdVkIaKaHdNpRpFaTdKpEvTaYrDaFsDgIiAiVmLtRgLtKpTgPtIrTdFdRdMtNsVhAdPgAaCaLaPdEaRqDvWcAcEvSpTpLqMlTvQdKqTwGwIkVaSkGfFqGqRaTnHfElKpGgRgQtShTsRgLiKgMmLdEiVkPgYwVdDdRvNvSlCqKcLvSlSd...
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMK
1MQ6_2_k12
1
-9.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
s29
P00396
[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][SH0][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
RdVaSaSaGeReDeLdNlCdVpPpEqIpAvDvTvLvGvAlVrAvKvQlGpFhDfFaLyCeMyPaVqFfHhPlRpFlKqRaEaFcIpQdEpPpArKnNvRdPdGdPdQrTgRdSdDlLvLsLdSdGlRvDcWqNqTgLhIyVeGhKeLqSrPpWqIlRdPlDpSdKpVdEpKrIsRnRvNsSsElAvAsMvLlQvErLlNvFvGsAqYvLsGnLhPqAeFyLeLdPeLlNqQdEqDdNcTlNrLvAlRvVsLvTlNvHsIvHvTpGdHdHhSdSyMaFyWeMyReVfPeLlVaAhPcEvDqLpRpDdDqIpIdEpNvApPg...
RVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKY...
7UYF_3_k12
1
-7.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
8900
P00533
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
SdAvTvClHvDvTvIlDlDvFvRlNlQvVlYlSlTvLlYlSvMvIlSlVvVlGlFcFvGlNlGvFvVqLlYvVvLlIvKvTpYpHvKdKfSfAlFlQsVlYlMlInNlLlAsVvAlDsLnLqClVsCvTlLsPvLqRvVnVvYcYsVvHvKsGfIfWrLpFdGdDqFlLsClRlLvSnTvYlAsLlYqVlNsLlYlClSlIlFqFsMlTlAvMsSlFvFvRlClIcAcIlVvFpPlVqQpNdIdNgLvVvTvQsKvKvAsRnFvVsCsVvGvIsWnIvFvVsIcLvTlSsScPvFsLsMvAdKdPfQdKaDdEpKvNrNg...
SATCHDTIDDFRNQVYSTLYSMISVVGFFGNGFVLYVLIKTYHKKSAFQVYMINLAVADLLCVCTLPLRVVYYVHKGIWLFGDFLCRLSTYALYVNLYCSIFFMTAMSFFRCIAIVFPVQNINLVTQKKARFVCVGIWIFVILTSSPFLMAKPQKDEKNNTKCFEPPQDNQTKNHVLVLHYVSLFVGFIIPFVIIIVCYTMIILTLLKKSMKLSSHKKAIGMIMVVTAAFLVSFMPYHIQRTIHLHFLHNETKPCDSVLRMQKSVVITLSLAASNCCFDPLLYFFSGGSADLEDNWETLNDNLKVIEKADNAAQVKDALT...
6RZ4_1_k12
0
-2.9
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757
Q8VXY9
[CH0][=Branch1][C][=OH0][Branch1][Ring2][CH2][OH0][H][OH0][H]
O=C(O)CO
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NLASSLSVDAPGLQNQIDELSSFSDAPSPSVTRVLYTDKDVSARRYVKNLMALAGLTVREDAVGNIFGKWDGLEPNLPAVATGSHIDAIPYSGKYDGVVGVLGAIEAINVLKRSGFKPKRSLEIILFTSEEPTRFGISCLGSRLLAGSKELAEALKTTVVDGQNVSFIEAARSAGYAEDKDDDLSSVFLKKGSYFAFLELHIEQGPILEDEGLDIGVVTAIAAPASLKVEFEGNGGHAGAVLMPYRNDAGLAAAELALAVEKHVLESESIDTVGTVGILELHPGAINSIPSKSHLEIDTRDIDEARRNTVIKKIQESANT...
4PXE_1_k12
0
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174
Q9XG54
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLE
8AKF_3_k12
0
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753
Q94JQ3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VQLVQSGAEVKKPGSSVKVSCKASGGTFSNYAINWVRQAPGQGLEWMGGIIPIFATTNYAQKFQGRVTITADESTSTAYMELSSLRSEDTAVYFCARDKHSWSYAFDIWGQGTMVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC
6RCO_2_k12
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311
P15121
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1X98_1_k12
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3440
P05543
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2XN5_2_k12
1
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s317
P29473
[CH1][=CH1][CH1][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Ring2][NH0][Branch1][C][H][C@H1][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH2][Ring1][=Branch2][NH0][Branch1][C][H][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH...
N[C@H]1CC[C@H](N[C@H]2NC(Nc3cccc(C(F)(F)F)c3)=C3C(=O)NC=CC3N2)CC1
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PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSKRRRH
4JX7_1_k12
1
-10.8
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s673
B8NVK8
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CN1CC[N+]2(CC1)[C@@H]1CCN(c3ccc(NC4NCC(Cl)=C(Nc5ccccc5P(C)(C)=O)N4)cc3Cl)C[C@H]12
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EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGSLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERDMDDVVDADEYLI
7ER2_1_k12
1
-8.2
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s24
O95831
[C@@H1][Branch2][Ring2][=Branch2][CH2][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][Branch1][Ring1][OH0][H][OH0][Ring1][O][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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GKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVCRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPK
3K35_1_k12
1
-11.4
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1567
A0PW69
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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4TK1_1_k12
0
-2
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753
P27707
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y5A_1_k12
0
-2.4
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176
P02768
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5QP2_2_k12
0
-3.1
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54294271
Q08210
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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ENLYFQGHMDRLITLVVSYSIAFSIFALATMAVVYGKWLYYFEIDFLNIPDLADMTKDEIKRNYDVLITYLSPFYDGALHLPTLDMSTNGRIAFVDVKNILVKIQYVMYATIMIAVIGGIYLLKKKNEKFLLHGSILTIIFPIALMLPIAINFEKSFVLFHKLLFSNDYWVFDPEKDPIILMLPEEFFMHAACAILLFILGGSILCYSLYRYLVKKKRMS
7B0Q_1_k12
2
-6
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5288834
P00734
[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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SRRMLHTMIRVGDLDRSIKFYTERLGMKVLRKWDVPEDKYTLVFLGYGPEMSSTVLELTYNYGVTSYKHDEAYGHIAIGVEDVKELVADMRKHDVPIDYEDESGFMAFVVDPDGYYIELLNEKTMMEKAEADMKEQGTASRRMLHTMIRVGDLDRSIKFYTERLGMKVLRKWDVPEDKYTLVFLGYGPEMSSTVLELTYNYGVTSYKHDEAYGHIAIGVEDVKELVADMRKHDVPIDYEDESGFMAFVVDPDGYYIELLNEKTMMEKAEADMKEQGTA
2C21_1_k12
0
-4.2
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444655
P0ADT5
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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3RXV_2_k12
2
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s600
P07983
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N[C@@H](CCNC(=[NH2+])NO)C(=O)O
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7XMN_3_k12
0
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162884050
P16630
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4PBU_3_k12
2
-6.8
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5288834
P95125
[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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6ZPJ_2_k12
0
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s197
P47811
[NH0][Branch1][C][H][Branch2][Ring1][Ring2][CH0][=Branch1][C][=SH0][NH0][Branch1][C][H][C@@H1][CH2][C@H1][CH2][CH2][C@@H1][Ring1][=Branch1][CH2][Ring1][Branch1][CH2][CH2][C@@H1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1]
S=C(NCC[C@H]1C=CC=CN1)N[C@@H]1C[C@H]2CC[C@@H]1C2
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5RA6_2_k12
2
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753
O14786
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7ORV_2_k12
0
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753
O14757
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FT3_3_k12
0
-2.7
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176
P42329
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1TUY_2_k12
0
-3
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679
P29473
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7BS3_1_k12
0
-2
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92824
P00918
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C[C@@H](O)C(=O)O
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6XIV_2_k12
0
-4.4
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8117
Q4D3W2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SMCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W87_3_k12
0
-2.6
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8172
P22734
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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ASEVVSFSFTKFNPNPKDIILQGDALVTSKGKLQLTKVKDGKPVDHSLGRALYAAPIHIWDDSTDRVASFATSFSFVVEAPDESKTADGIAFFLAPPDTQPQKDGGFLGLFNDSNIQTVAVEFDTFSNTWDPSARHIGINVNSIESMKYVKWGWENGKVANVYISYEASTKTLTASLTYPSNATSYIVSANVDLKSALPEWVRVGFSATSGLSRDHVETHDVLDWSFTSTLQAP
4XXA_1_k12
0
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