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
s699
Q7YR43
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COC1C=CC2=C(N1)C1(CCN(C(=O)C3=CC4=CNNC4C=C3)CC1)C(=O)N2CC(=O)N1CCC[C@H]1C(F)(F)F
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PRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAEGAPGDPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTV
6FIQ_1_k12
1
-13.8
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5255123
Q02127
[NH0][Branch1][C][H][CH2][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][Ring1][O]
O=C(O)C1=CC=CNC1
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3O14_2_k12
0
-4.9
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s70
P12821
[CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][=CH0][Branch2][Ring2][C][CH1][NH0][Branch1][C][H][CH1][Branch1][P][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][=CH1][Ring2][Ring1][C][NH0][Branch1][C][CH3][NH0]...
C[C@H](NC1NC=CC(c2c(-c3ccc(F)cc3)c(=O)n(C3CCNCC3)n2C)N1)c1ccccc1
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1YWR_1_k12
1
-10.2
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6503
A3MSP1
[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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6HCU_1_k12
0
-4.6
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8117
Q8JV21
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7ZUO_2_k12
0
-3.2
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6503
A0A0A2IDH4
[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
FdLdPdAlTvApFdIqDdPpEvGcRpNcRvNvEvVvEvRvLlVvQvQlVqVvDvLlIvLvAvKcLlTvGvAvAlEvRaPfPqMaPaEdTdVdDpLdPdGdPdIdTdIdPdEpAdAdAdTdEsAvTvLvLsQvAvIvRvDvMvVsDrGhSdMgNrPqAlNnPlGlYaIfGaHaMlDfPhMaPfAdTpMlAlIvLvGlDqLvVvAlAvAvVvNvNfNwMlLlSfLcEvMrSvPvSpFqSnRvLvEqTfLvLvLqRqAvIlAlGvLlFlGqLlGdEdQqAkGtGwVgLkTdSqGdGlSlLqAlNlLlQlAvLvAlVlAlRvNc...
FLPATAFIDPEGRNRNEVERLVQQVVDLILAKLTGAAERPPMPETVDLPGPITIPEAAATEATLLQAIRDMVDGSMNPANPGYIGHMDPMPATMAILGDLVAAAVNNNMLSLEMSPSFSRLETLLLRAIAGLFGLGEQAGGVLTSGGSLANLQALAVARNVAFDSVEPGITGLAQRPVIFASEAAHTSLQKAAMLLGLGTAAVIPVRATADSRMDPEDLRARIDQARGAGQHPFCVVATAGTTTTGNIDPLAEIGAIAREHGLWFHVDAAYGGALVFSERHRWRLAGIEQADSITFNPQKWLYVAKTCAMVLFRDAGVLE...
4RIT_2_k12
0
-3.5
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174
P12044
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4YCD_1_k12
0
-2.4
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679
B2RMB9
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4LCA_1_k12
0
-2.2
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s109
P35028
[NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Branch1]
C[C@@H]1NC=C(COP(=O)(O)O)C(CN)=C1O
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3HT5_1_k12
1
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1567
P30822
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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2Y6P_2_k12
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s135
Q3YUZ6
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5VSW_1_k12
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174
Q91WR5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdLlAqDcAqLqTpApPdLdDdHpKvDfKaGpLpQqSkLdTaLfDaQqSvVaRdKvNqEkKkLkKwLwAdAdQpGhAhEiKdTiYdGdNhGrDdSiLtNgTcGsKpLpKdNaDqKdVkSdRkFtDkFiIfRmQfIhEdVdDpGnQdLtIfTtLqEwSiGdEiFkQiVkYhKdQdSrHfSkAiLwTiAkFdQwTtEqQwIgQaDdSdEvHdSdGrKdMiVdAgKdRtQdFiRdItGgDdIiAdGgEaHfTeSaFlDvKqLaPdEcGfGdRkAfTkYwRwGgTwAkFdGwSdDpDdAtGpGkKiLkTiYkTmIaDtFnAnAq...
GLADALTAPLDHKDKGLQSLTLDQSVRKNEKLKLAAQGAEKTYGNGDSLNTGKLKNDKVSRFDFIRQIEVDGQLITLESGEFQVYKQSHSALTAFQTEQIQDSEHSGKMVAKRQFRIGDIAGEHTSFDKLPEGGRATYRGTAFGSDDAGGKLTYTIDFAAKQGNGKIEHLKSPELNVDLAAADIKPDGKRHAVISGSVLYNQAAKGSYSLGIFGGKAQEVAGSAAVKTVNGIRHIGLAAKQEL
4AYE_1_k12
0
-2.4
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753
P44251
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKTKFYDYQGEHLILYFAGWGTPPDAVNHLILPENHDLLICYDYQDLNLDFDLSAYRHIRLVAWSMGVWVAERVLQGIRLKSATAVNGTGLPCDDSFGIPYAIFKGTLENLTENTRLKFERRICGDKASFERYQLFPARPFDEIHQELTALFAMIQQDKRIDLIHWANAWVSSRDKIFTPANQHQYWALRCAVQEIEGEHYVFSRFTHWSALWD
5H3B_1_k12
0
-3.1
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176
P0DTC1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIqCdTdSpEvDcMqLaNpPhNdYsEvDvLsLvIvRvKdSdNqHvNsFiLwViQqArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGiFwNdIdDdYpDgCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
8P5C_2_k12
0
-2.5
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8117
O66530
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8SLR_2_k12
0
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135277061
P03372
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Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
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7QVJ_1_k12
1
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445318
P18886
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2RCU_2_k12
0
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444205
P04825
[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
FdDaNwPaPfTdNqVaVdSaHaLqNdGlDfWeFaLeFeGeDeApRqSpDdClNvHcVqVvNvTdNvPpRrNdYnSqYlMhDlLaNpPcAvLcCvDvSsGqKrIySdSyKyAhGlNdSdIpFvRlSqFqHwFwTpDpFhYdNwYgTkGhEfGgQqQaIyIeFyYaEdGdVaNsFdTfPcYlHlAvFfKfCqTdTpSqGaSaNvDvIlWvMlQvNvKsGlLqFvYlTlQvVvYlKqNqMvAlVwYfRgSiLkTtFkVdNfVkPdYkVdYfNdGaSpAwQdSwTdAfLsCgKdSdGdSpLtVtLtNpNaPfAtYwItAdRdEh...
FDNPPTNVVSHLNGDWFLFGDARSDCNHVVNTNPRNYSYMDLNPALCDSGKISSKAGNSIFRSFHFTDFYNYTGEGQQIIFYEGVNFTPYHAFKCTTSGSNDIWMQNKGLFYTQVYKNMAVYRSLTFVNVPYVYNGSAQSTALCKSGSLVLNNPAYIAREANFGDYYYKVEADFYLSGCDEYIVPLCIFNGKFLSNTKYYDDSQYYFNKDTGVIYGLNSTETITTGFDFNCHYLVLPSGNYLAISNELLLTVPTKAICLNKRKDFTPVQVVDSRWNNARQSDNMTAVACQPPYCYFRNSTTNYVGVYDINHGDAGFTSIL...
3CL5_1_k12
0
-4.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
174
P51835
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
HdHdHfMlVaSdWfFpKdKdIdFdKdKpEvElKlEvSlLlDlKlGlLlEvKlSlSlQvSlFlFvDvKqVlSvRvAlVcVvGvKhSfKwVdDdDpEsVsLlDvDsLnElEvVsLlIvAvSlDlVlGdVnEvTlTsVvKvIlIsRvRqIvEvEvRvVcAvRvDvKvYiVgNtVpAvEcLvNlNvIsLsRlEvEsIlSlGvLlLlLsEpNqPsHqAaGhTdKvPqYaVeIeMeVeVeGeVaNdGdVvGqKrTlTvTlIvGlKlLvAlHlQvFcKvSvEvGvLfKaVeVeLeGfAeAlDqTqFqRdAvAvAsVvDvQsLnVvIv...
HHHMVSWFKKIFKKEEKESLDKGLEKSSQSFFDKVSRAVVGKSKVDDEVLDDLEEVLIASDVGVETTVKIIRRIEERVARDKYVNVAELNNILREEISGLLLENPHAGTKPYVIMVVGVNGVGKTTTIGKLAHQFKSEGLKVVLGAADTFRAAAVDQLVIWSERVGVPIVKQAMGSDPASVAFDTVQSAVSQDADVVIIDTAGRLHNKVNLMNELSKIKRVMQKVVPDAPHEVLLVLDGSTGQNAFEQAKQFTAATEVTALAVTKLDGTARGGVVIGISDQFQVPVKYIGVGEKMQDLQLFNGTEFVDSFFKKMVSWFKK...
6CY1_1_k12
0
-2.6
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6503
P00735
[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
IdVaEpGwQdDqAdEdVqGlLrSqPqWfQkVkMfLkFfRfKaSvPvQtEdLtLqCeGiAwSgLaIqSdDlRwWkViLkTfAfAlHvCsLqLpYpPpPpWvDvKnNpFdTdVqDaDgLiLkVmRkIfGlKdHwSfRpTpRdYdEdRvKvVgEiKdIiSfMgLfDdKdIkYaIhHdPpRpYdNdWvKvEvNhLlDaRpDgIiAiLmLtKtLtKpRdPgIdEdLgSdDsYrIhHdPhVaChLaPdDdKpQvTrAcAvKvLqLpHdAfGfFrKkGwRkVwTkGfWqGfNfRrRfEqTdWdTdTpSdVrAvEvVtQgPdSrVtLm...
IVEGQDAEVGLSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTVDDLLVRIGKHSRTRYERKVEKISMLDKIYIHPRYNWKENLDRDIALLKLKRPIELSDYIHPVCLPDKQTAAKLLHAGFKGRVTGWGNRRETWTTSVAEVQPSVLQVVNLPLVERPVCKASTRIRITDNMFCAGYKPGEGKRGDACEGDSGGPFVMKSPYNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDR
1ID5_1_k12
0
-3.9
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s1
P0A2K1
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch1][=C][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch2][OH0][C@@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H...
CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
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NANLYKIWLILDPRRVLVSIVAFQIVLGLLIHMIVLSTDLNWLDDNIPVSYQALGNANLYKIWLILDPRRVLVSIVAFQIVLGLLIHMIVLSTDLNWLDDNIPVSYQALGITHYIDAAQITIWAFWLFFFGLIIYLRREDKREGYPLDSDRTERSGGRVKVVGFPDLPDPKTFVLPHNGGTVVAPRVEAPVAVNATPFSPAPGSPLVPNGDPMLSGFGPAASPDRPKHCDLTFEGLPKIVPMRVAKEFSIAEGDPDPRGMTVVGLDGEVAGTVSDVWVDRSEPQIRYLEVEVAANKKKVLLPIGFSRFDKKARKVKVDAI...
7C52_7_k12
2
-6.9
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16028
B2HSY2
[N@+1][Branch1][Branch1][CH2][CH2][CH2][CH3][Branch1][Branch1][CH2][CH2][CH2][CH3][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCC[N+](CCCC)(CCCC)CCCC
SdAdLpHlWvRvAvAlGvAvAlTvVvLvLlVvIvVlLlLqAvGlSlYvLqAlVlLvAqEpRdGvApPpGpAaQdLsIhTdYrPvRvAsLsWvWvSlVvEcTlAlTcTvVvGcYpGvDpLhYaPgVdTdLpWsGnRvCvVsAsVvVvVsMnVvAsGsIvTvSsFvGvLsVnTvAvAsLvAvTvWvFvVvGvRvEvQcEvRvRvGvHd
SALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWSVETATTVGYGDLYPVTLWGRCVAVVVMVAGITSFGLVTAALATWFVGREQERRGH
2HVK_2_k12
0
-3.4
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s636
S5M744
[P@@][=Branch1][C][=OH0][Branch2][Branch1][Ring1][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][OH0][Ring2]...
C[C@@]12CCC[C@@](C)(C(=O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@H]1C[C@@H](O)[C@]13C[C@H]4C[C@H](O[C@@]4(C)C1)[C@@H]23
HdTdTfIlGlDvVlLlRvEvHcRcRvSvHpPvGpRdTwAaLeVaDeGpPpVdRiLdTaWsPvErLlDlDqRlVlNqRlLlAlGqSlLcAvAvSlGvIdGaRaGaDaReIeMeWeLqGaQfNdSdFpRvVvYvEsLqIlAnAsAcGrKlLrGnAhMaVyCeVdGdYdWnRlWwAfPlPqEqMvElFvAvLcRvDqFrDvPhHqLeVyVeWhQeHcQpEpIrHvEvTrVvAvRvTnRvEvAvLcGpSvDvDpTnAhRqWyLaRyHdDpSdApPcQpDdPpDsGhYdEnAvFsLsAvAnGgGdLrAdDrPpDpLdDdIhDdPq...
HTTIGDVLREHRRSHPGRTALVDGPVRLTWPELDDRVNRLAGSLAASGIGRGDRIMWLGQNSFRVYELIAAAGKLGAMVCVGYWRWAPPEMEFALRDFDPHLVVWQHQEIHETVARTREALGSDDTARWLRHDSAPQDPDGYEAFLAAGGLADPDLDIDPDSPVLVLYTAAMSGRQCGSLLSHTNLIAMATAAAWLGDIDHTTAFLNSGPMFHIGNHQFWGMPTLLMAGKNVIVRRVVAEEVRDLLVAEECTHAFLMPPTVAEIVRLNRDTGHDLSRLRATVAPHLWEGMATTDTSRFTRSGAAAGRGYGQTELSGFAVT...
5UPS_2_k12
1
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174
P00761
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1S81_1_k12
0
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444205
P07395
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1IGR_1_k12
0
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679
Q8Y8D7
[OH0][=S@][Branch1][C][CH3][CH3]
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7GOY_1_k12
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5288834
O55173
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3W04_1_k12
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573
Q8DIF8
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3WU2_4_k12
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439846
P23819
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
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3N9W_1_k12
0
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174
P50900
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4JP5_1_k12
0
-3.5
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s497
O70299
[CH3][NH0][CH0][Branch1][C][CH3][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][CH1][=CH1][CH1][=CH1][CH1][Ring1][=C][Ring1][=Branch1]
CC1=CC(N)=C2C=CC=CC2N1C
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SLQQWKVGDKCSAIWSEDGCIYPATIASIDFKRETCVVVYTGYGNREEQNLSDLLSPICE
7W30_1_k12
1
-7.8
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176
Q8CM25
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKD...
3NNZ_1_k12
0
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s884
Q13627
[NH0][Branch2][Ring1][C][CH2][C@@H1][Branch1][C][CH3][OH0][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][CH1][Branch1][C][CH3][NH0][Branch1][C][H][CH0][=CH0][Ring2][Ring1][C][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][#Branch2][CH0][=CH1][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C]...
CC1NC2=C(N[C@@H](C3=CC(N)NC(N)=C3)C=C2)N1C[C@@H](C)OC1C=CC=CN1
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7AKA_1_k12
1
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SEKKAVIGVVTISDRASKGIYEDISGKAIIDYLKDVIITPFEVEYRVIPDERDLIEKTLIELADEKGCSLILTTGGTGPAPRDVTPEATEAVCEKMLPGFGELMRQVSLKQVPTAILSRQTAGIRGSCLIVNLPGKPQSIKVCLDAVMPAIPYCIDLIGGAYIDTDPNKVKAFRPKK
3MCI_1_k12
0
-2.7
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8117
A0A3Q8GYY4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7QKC_1_k12
0
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176
Q28175
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7T8G_2_k12
0
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62551
P01857
[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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4POP_8_k12
0
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s76
P17597
[NH0][Branch2][Ring1][Ring2][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][Ring1][#Branch2][CH2][CH2][CH0][=CH0][Branch1][#Branch2][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch1][H][CH2][Ring2][Ring1][=Branch1]
FC(F)(F)c1cccc(CN2CCC3=C(C2)NCN3)c1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
7Z2I_2_k12
1
-7.5
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167530293
P15121
[OH0][=CH0][Branch2][Ring1][O][NH0][CH2][CH2][NH0][Branch1][P][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][CH2][Ring1][=C][CH0][=CH1][CH1][=CH0][NH0][Branch1][C][H][CH1][Branch1][C][CH3][C@][Branch1][C][CH3][Branch1][C][CH3][CH0][Ring1][=Branch2][=CH1][Ring1][=N]
CC1Nc2ccc(C(=O)N3CCN(C(=O)NC(C)(C)C)CC3)cc2C1(C)C
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SYDIQAWKKQCEELLNLIFQCEDSEPFRQPVDLLEYPDYRDIIDTPMDFATVRETLEAGNYESPMELCKDVRLIFSNSKAYTPSKRSRIYSMSLRLSAFFEEHISSVLSDYKSALRFHKRN
7FUZ_1_k12
1
-9.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,1,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s232
Q9UDR5
[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](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
RdKeVeLeVeLeGdSlGpYpIlScElPlVlLqEvYvLvSpRpDvGvNpIyEaIyTeVyGeSeDqMdKvNvQsIvEvQvLsGvKvKvYhNpIyNhPyVdSyMdDdIcCvKvQpElEpKvLvGlFvLvVlAlKpQgDqLeVyIeSyLpLdPdYvVvLcHvPlLsVnAvKvAsCcIlTvNnKvVhNeMyVeTyAqSdYdIcTdPpAsLnKvEvLcEqKpSsVlEvDvAsGfIyTaIyIaGyEnLpGfLfDvPrGrLvDvHlMlLvAvMlEvTvIcDvKvAlKvEvVqGvAkTaIfEaSeYkIeSkYeCkGeGkLaPfAdPqEv...
RKVLVLGSGYISEPVLEYLSRDGNIEITVGSDMKNQIEQLGKKYNINPVSMDICKQEEKLGFLVAKQDLVISLLPYVLHPLVAKACITNKVNMVTASYITPALKELEKSVEDAGITIIGELGLDPGLDHMLAMETIDKAKEVGATIESYISYCGGLPAPEHSNNPLRYKFSWSPVGVLMNVMQSATYLLDGKVVNVAGGISFLDAVTSMDFFPGLNLEGYPNRDSTKYAEIYGISSAHTLLRGTLRYKGYMKALNGFVKLGLINREALPPLTWKQLLCDLVGSPSSEHDVLKEAVLKKLGGDNTQLEAAEWLGLLGDEQV...
5L78_1_k12
1
-9.3
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s200
A0A482A9N4
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CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=CNC=CN1)C1CCCCC1)C(C)(C)C)[C@@H](O)C(=O)NC1CC1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
6ZRT_2_k12
1
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7248
Q05603
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][O]
Cc1ccc(N)cc1C
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LHALLRDIPAPDAEAMARTQQHIDGLLKPPGSLGRLETLAVQLAGMPGLNGTPQVGEKAVLVMCADHGVWDEGVAVSPKIVTAIQAANMTRGTTGVCVLAAQAGAKVHVIDVGIDAEPIPGVVNMRVARGCGNIAVGPAMSRLQAEALLLEVSRYTCDLAQRGVTLFGVGELGMANTTPAAAMVSVFTGSDAKEVVGIGANLPPSRIDNKVDVVRRAIAINQPNPRDGIDVLSKVGGFDLVGMTGVMLGAARCGLPVLLDGFLSYSAALAACQIAPAVRPYLIPSHFSAEKGARIALAHLSMEPYLHMAMRLGEGSGAAL...
1L4K_1_k12
0
-4.7
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176
O52547
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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HMFDVAKYLRRIGVEGTPPPTLDTLRHLHKRHLMAVPYDNSTAPDRLPASRHLTNVPLDLVFGHVVTEGHGGVCYELNRLFHTLLAELGYDVRMVAAAVRQANGTFGPEREHTFDLVHLDGRTHLVDVGFPGPSYSEPLYLSEEEQHQYGCSYRVTEHDGYRVVERRPKGSDWQPVYRFRPELADPSGWDAVRLVLAGTTFRSRATDNGKIVLIGRRYFTVEDGVERTKVLVKADEFQDVVDLILAGA
8OSV_4_k12
0
-2.6
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Q91516
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2HEW_1_k12
0
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s158
P0DTC1
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8DJ1_2_k12
0
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P9WHM1
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3LP6_1_k12
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7PZ6_1_k12
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A8AWU7
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753
Q9SP37
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2XU0_1_k12
0
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P9WNX1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7SFC_2_k12
0
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177
P00760
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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7UXQ_3_k12
0
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176
P42061
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8C6U_1_k12
0
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1560015
Q9SCL7
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CC(=O)N[C@H](CCC(=O)O)C(=O)O
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4USJ_3_k12
2
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142174385
O14965
[CH1][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][Branch1][C][H][NH0][Branch2][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][N][CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Bran...
Cc1ccc(C2=CC(C(F)(F)F)NN2c2ccc(S(N)(=O)=O)cc2)cc1
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PVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMGTKGKKQLPDAEFLSRRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQ...
3KK6_4_k12
1
-10.6
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7418
A9CH39
[CH3][CH0][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][Ring1][#Branch2]
Cc1cccc(C(=O)O)c1
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MRTHSLRYFRLGVSDPIHGVPEFISVGYVDSHPITTYDSVTRQKEPRAPWMAENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCELLEDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHELLYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKETALFCKAHGFYPPEIYMTWMKNGEEEIDYGDILPSGDGTYQAWASIESNLYSCHVEHSGVHMVLQV
7ZT8_2_k12
1
-7.4
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4100581
P04850
[NH0][Branch1][O][CH0][=Branch1][C][=OH0][CH2][CH0][=Branch1][C][=OH0][CH3][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1]
CC(=O)CC(=O)NCc1ccc(C)cc1
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MNTVPFTSAPIEVTIGIDQYSFNVKENQPFHGIKDIPIGHVHVIHFQHADNSSMRYGYWFDCRMGNFYIQYDPKDGLYKMMEERDGAKFENIVHNFKERQMMVSYPKIDEDDTWYNLTEFVQMDKIRKIVRKDENQFSYVDSSMTTVQENELSDPAHSLNYTVINFKSREAIRPGHEMEDFLDKSYYLNTVMLQGIFKNSSNYFGELQFAFLNAMFFGNYGSSLQWHAMIELICSSATVPKHMLDKLDEILYYQIKTLPEQYSDILLNERVWNICLYSSFQKNSLHNTEKIMENKYPELL
7FNR_1_k12
2
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O30360
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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5YRG_1_k12
0
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444205
P16109
[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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8A17_3_k12
2
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445395
P00431
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4BF9_1_k12
1
-9.7
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174
P9WJF1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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APVVGIIMGSQSDWETMRHADALLTELEIPHETLIVSANRTPDRLADYARTAAERGLNVIIAGAGGAAHLPGMCAAWTRLPVLGVPVESRALKGMDSLLSIVQMPGGVPVGTLAIGASGAKNAALLAASILALYNPALAARLETWRALQTASVPNSPITSAPVVGIIMGSQSDWETMRHADALLTELEIPHETLIVSANRTPDRLADYARTAAERGLNVIIAGAGGAAHLPGMCAAWTRLPVLGVPVESRALKGMDSLLSIVQMPGGVPVGTLAIGASGAKNAALLAASILALYNPALAARLETWRALQTASVPNSPIT
5CLH_1_k12
0
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s45
P00918
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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1C7G_1_k12
2
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169430
Q32E34
[CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][S]
N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6BPP_6_k12
0
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444205
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3T9Y_1_k12
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12000813
P06276
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6ZWI_7_k12
0
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445395
Q8K2I4
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8QES_2_k12
1
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439260
P34971
[CH1][=CH1][CH0][Branch1][N][C@H1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][#C][OH0][H]
NC[C@H](O)c1ccc(O)c(O)c1
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7BU6_1_k12
1
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s600
Q5NVA2
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MKIGVIGAGTMGQGIAKAFAQVEGNTVALCDIKQEWAENGLAKIKKGYEKLVAKGKIPQEKADAIVAAITPGLCADCDLIVEAAFEDMKVKQTTFGELDKICKPECIFASNTASLSITEIGKGLSRPLVGMHFFNPADRMKLIEVIAGCNTPAETVEKIKEISVAIGKNPVQVNEAAGFVVNRILIPMINEAAFIKMEGVSDIAGIDTAMKLGANHPMGPLELGDFIGLDICLAIMDVLYHETGDSKYRACPLIRKMVRGGNLGCKTGKGFYVYNADRTKTPVDN
9JHY_1_k12
1
-7.7
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s603
Q9F7P4
[CH3][C@H1][NH0][Branch1][C][H][CH1][=CH0][CH2][NH0][Branch1][C][H][C@@H1][Branch1][#Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][FH0][CH0][=CH0][Branch1][#Branch2][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch1][NH0][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2]
C[C@H]1NC=C2CN[C@@H](c3ccccc3F)c3cc(Cl)ccc3N21
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3U5K_1_k12
1
-8.4
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4D9Z_1_k12
0
-2.5
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174
Q95M18
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGTSQSTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTGGGGKTVWDWELMN
6BAW_1_k12
0
-2.2
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5288845
D1A7C3
[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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NLYFQGHMVAIPGGTFRMGGEDPDAFPEDGEGPVRTVRLSPFLIDRYAVSNRQFAAFVKATGYVTDAERYGWSFVFHAHVVVPEAPWWVAVPGAYWKAPEGPGSSITDRPNHPVVHVSWNDAVAYATWAGKRLPTEAEWEMAARGGLDQARYPWGNELTPRGRHRCNIWQGTFPVHDTGEDGYTGTAPVNAFAPNGYGLYNVAGNVWEWCADWWSADWHATESPATRIDPRGPETGTARVTKGGSFLCHESYCNRYRVAARTCNTPDSSAAHTGFRCAADP
5NYY_2_k12
0
-4
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8117
Q58435
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5D05_4_k12
0
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753
A4VN86
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3UQN_1_k12
0
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17472
S0EH60
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OCCOCCOCCOCCOCCOCCO
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4KR5_4_k12
0
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168011301
P0DTC1
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CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSSGFRKMAFPSGKVEGCMVQ...
8OKM_1_k12
1
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s338
P44742
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH2][Ring1][O][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][Branch1][OH0][H]
NC1=CCN([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
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4PDA_1_k12
2
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867
P44074
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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6O6E_2_k12
0
-2.3
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84265
P83973
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8HVC_3_k12
2
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s622
890753
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5UNI_1_k12
0
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s420
O75874
[NH0][Branch1][C][H][CH1][Branch1][=Branch2][OH0][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][Branch2][Ring1][S][CH0][Branch2][Ring1][O][NH0][Branch1][C][H][C@H1][C@H1][CH2][C@H1][CH2][C@@H1][Ring1][=Branch1][CH2][C@@][Branch1][Ring1][OH0][H][Branch1][Ring2][CH2][Ring1][#Branch2][CH2][Ring1][=Branch2][=OH0][=CH1][CH1][...
CC(C)CCOC1NC(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)=CC=C1C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@@](O)(C3)C2
KdKaIaSeGqGeSeVeVeEeMeQaGaDdEfMqTlRnIvIvWlEvLlIcKcEvKqLpIeFpPvYhVyEdLyDnLyHrSyYqDyLpGeIvEvNvRcDqAvTvNvDnQvVsTlKvDvAsAlEvAvIlKvKvHrNqVfGyVeKyCtAfTyIdTqPdDdApAvRnVcEvEvFnKvLgKpQdMnWdKgSdPsNvGlTvIsRcNlIsLqGvGfTwVkFkRkEwAfIdIdCfKpNlIfPdRfLpVaSnGlWaVdKdPiIeIiIeGtHeHlAaYdGnDpQqYkRdAkTdDkFdVwVfPdGfPaGaKfVdEwIdTdYdTdPdSpDpGdTg...
KKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDAARVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGHHAYGDQYRATDFVVPGPGKVEITYTPSDGTTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFAAAAIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQET...
5L57_2_k12
1
-8.3
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174
O00482
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
QdPpIvFqLlNvVqLlEvAvIlEpPdGdVaVqCaAqGpHqDdNpNvQdPdDdSaFlAqArLlLqSqSsLvNlEsLsGlEvRrQvLlVvHsVlVlKvWsAqKvAsLhPpGlFlRvNlLdHdVpDqDcQsMvAlVlIcQlYvSlWsMlGlLlMlVlFlAvMqGlWqRcScFcTvNpVpNvSlRqMwLrYcFsAgPpDvLrVtFdNhEqYvRnMlHvKnSnRvMnYvSvQlCrVvRlMsRsHvLlSsQnEvFcGvWvLlQvIqTdPpQsEnFsLsClMlKsAsLlLsLsFlSwIkIaPfVpDvGgLdKpNdQnKvFsFsDvEv...
QPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFAFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ
8E1A_1_k12
0
-2.2
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s540
P0DTC1
[NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][Branch1][NH0][Branch1][P][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch1][H][=CH0][CH1][=CH1][CH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][CH3][CH3][=CH1][CH0][Ring1][N][=CH1][Ring2][Ring1][=N]
CN(C)CCOc1ccc2c(c1)=CNCC=2NC(=O)Cc1cccc(Cl)c1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDcMqLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgAdGpNpVdQtLwRgVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYdDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGFRKMAFPSGKVEGCMVQV...
7GMQ_2_k12
2
-7
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s837
P56817
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LADLERAARDVLPGEIFDFLAGGSGTEASLVANRTALERVFVIPRMLRDLTDVTTEIDIFGRRAALPMAVAPVAYQRLFHPEGELAVARAARDAGVPYTICTLSSVSLEEIAAVGGRPWFQLFWLRDEKRSLDLVRRAEDAGCEAIVFTVDVPWMGRRLRDMRNGFALPEWVTAANFDFAPATWESVEAVRAHTDLPVVLKGILAVEDARRAVDAGAGGIVVSNHGGRQLDGAVPGIEMLGEIVAAVSGGCEVLVDGGIRSGGDVLKATALGASAVLVGRPVMWALAAAGQDGVRQLLELLAEEVRDAMGLAGCESVGAA...
6A4H_1_k12
1
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s17
P71411
[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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EDIPREPRRIVIHRGSTGLGFNIVGGEGEGIFISFILAGGPADLSGELRKGDQILSVNGVDLRNASHEQAAIALKNAGQTVTIIAQYKPEEYSRFEA
3K82_2_k12
2
-5.2
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996
P0DTC1
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
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MNIFEMLRIDEGLRLKIYKDCEGYYTIGIGHLLTKSPDLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINEVFQMGVTGVAGFTNVLRMLQQKRWDEAAVNLAKSRWYNQCPDRAKRVITTFRTGTWDAYK
3GUO_1_k12
2
-6.1
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1152206
P05202
[CH0][=Branch1][C][=OH0][Branch1][S][CH2][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][CH1][=CH1][Ring1][=Branch2]
Nc1ccccc1C(=O)C[C@@H](N)C(=O)O
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3PD6_3_k12
1
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753
O92972
[CH2][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
OCC(O)CO
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8U9R_1_k12
0
-4.3
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753
P00749
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5CBL_1_k12
0
-2.4
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445929
Q128M1
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O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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4MIJ_1_k12
1
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444205
P06276
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6QAE_1_k12
2
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174
Q8DIF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5EPQ_4_k12
0
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679
353574
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIqCpTdSpEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQaAaGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQaPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwItKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RH3_1_k12
0
-2
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11579117
Q04771
[C@H1][Branch1][Ring1][CH2][CH3][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0]
CC[C@@H](N)C(N)=O
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RTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S89_4_k12
0
-3.3
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8172
P27696
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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