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
679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCfMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVrIlCdTdSpEpDcMfLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNsFmLwViQqArGpNnVdQtLwRgVfIdGdHwSdMaQfNaCgVmLiKiLtKgVtDpTgAtNrPpKsTnPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIaDdYpDrCyVtShFtCa...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
8JCN_1_k12
0
-1.9
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s219
O95140
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O]...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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VNASPLKHFVTAKKKINGIFEQLGAYIQESATFLEDTYRNAELDPVTTEEQVLDVKGYLSKVRGISEVLARRHMKVAFFGRTSNGKSTVINAMLWDKVLPSGIGHTTNCFLRVEGTDGHEAFLLTEGSEEKRSAKTVNQLAHALHQDKQLHAGSLVSVMWPNSKCPLLKDDLVLMDSPGIDVTTELDSWIDKFCLDADVFVLVANSESTLMQTEKHFFHKVSERLSRPNIFILNNRWDASASEPEYMEEVRRQHMERCTSFLVDELGVVDRSQAGDRIFFVSAKEVLNARIQKAQGMPEGGGALAEGFQVRMFEFQNFER...
6JFK_3_k12
1
-10.5
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45076013
P29375
[CH3][CH0][=CH1][SH0][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][Branch2][H]
CC1=CSC(N)N1
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LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWISSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGYVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPGGAANNVFTNEFYLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQDKFFKDFSKAFEKLLEDGITFPKDAPSPFIFKTLEEQGL
1AEH_1_k12
0
-3.9
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446996
P80030
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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1UCQ_3_k12
0
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8200
P29822
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6H0H_1_k12
0
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444205
Q0CRX0
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6GSG_1_k12
0
-3.9
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1176
P06276
[CH0][=Branch1][C][=OH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H]
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174
P18670
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5J4T_1_k12
0
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444205
Q8BW75
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446996
Q5AWB7
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6HPF_5_k12
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7018
O26232
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2BJM_1_k12
1
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s425
P60016
[CH3][CH1][CH1][=CH1][CH0][Branch1][=C][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch1][=CH0][Branch1][=N][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][OH0][Ring1][Branch1][NH0][Ring2][Ring1][#Branch1][H]
CC1C=CC(C(=O)N2CCCCCC2)=C(NCc2ccco2)N1
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5SZ9_3_k12
1
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176
Q6DCP1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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PRFDYVVVGAGVVGLAAAYYLKVWSGGSVLVVDAGHAPGSGDSGRSMAAFRTFFSSTMNRLVAGSTVRLFEDAQRGGEDLGLVKSGYLFVYDRERWREVEEPLREAGEEGRDYLIIPPEELERRLGMNTRVSDGEEAEVLGVGDVEGAVLIRSAGFLDAEKVVDYYYRRASGAGVEFIFGRRVVGVELKPRVELGIEGEPLPWQEARASAAVLSDGTRVEVGEKLVVAAGVWSNRLLNPLGIDTFSRPKKRMVFRVSASTEGLRRIMREGDLAGAGAPPLIILPKRVLVRPAPREGSFWVQLSDNLGRPFALEEDPQPEE...
3VQR_3_k12
0
-3.2
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753
Q67333
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RMIALDGAQGEGGGQILRSALSLSMITGQPFTITSIRAGRAKPGLLRQHLTAVKAATEICGATVEGAELGSQRLLFRPGTVRGGDYRFAIGSAGSCTLVLQTVLPALWFADGPSRVEVSGGTDNPSAPPADFIRRVLEPLLAKIGIHQQTTLLRHGFYPAGGGVVATEVSPVASFNTLQLGERGNIVQMRGEVLLAGVPRHVAEREIATLAGSFSLHEQNIHNLPRDQGPGNTVSLEVESENITERFFVVGEKRVSAEVVAAQLVKEVKRYLASTAAVGEYLADQLVLPMALAGAGEFTVAHPSSNLLTNIAVVERFLPV...
3TV1_1_k12
0
-3
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753
Q59523
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EPRAYPFNDVHGLTLAGRYGELQETEPVSRVRPPYGEEAWLVTRYEDVRAVLGDGRFVRGPSMTRDEPRTRPEMVKGGLLSMDPPEHSRLRRLVVKAFTARRAESLRPRAREIAHELVDQMAATGQPADLVAMFARQLPVRVICELLGVPSADHDRFTRWSGAFLSTAEVTAEEMQEAAEQAYAYMGDLIDRRRKEPTDDLVSALVQARDQQDSLSEQELLDLAIGLLVAGYESTTTQIADFVYLLMTRPELRRQLLDRPELIPSAVEELTRWVPLGVGTAFPRYAVEDVTLRGVTIRAGEPVLASTGAANRDQAQFPDA...
2YGX_1_k12
0
-3.8
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12464342
P08490
[S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][Branch1][O][NH0][C@@H1][Branch1][C][CH3][CH2][CH2][CH2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1]
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C)cc1
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AMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWTAGSIPGRRS
7NYG_1_k12
1
-7.1
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444655
P39594
[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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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
6SVD_1_k12
2
-5.7
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526555
Q18411
[CH2][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOCCOCCO
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EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVL...
4A23_4_k12
2
-5.4
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s923
O70589
[NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][Ring2][CH0][Branch1][S][NH0][Branch1][C][H][CH2][CH2][CH2][NH0][CH2][CH2][OH0][CH0][Ring1][Branch1][=OH0][=OH0][=CH0][Branch1][N][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][NH0][Branch1][C][H][C@H1][Ring2][Ring1][N][NH0][Branch1][C][H][CH2][CH0][=CH0][Br...
Cc1cc(Br)c(CN[C@H]2NCC(C(=O)NCCCN3CCOC3=O)=C(NC3CCCC3)N2)cc1Br
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VLFEDVYELCEVIGKGPFSVVRRCINRETGQQFAVKIVDVAKFTSSPGLSTEDLKREASICHMLKHPHIVELLETYSSDGMLYMVFEFMDGADLCFEIVKRADAGFVYSEAVASHYMRQILEALRYCHDNNIIHRDVKPHCVLLASKENSAPVKLGGFGVAIQLGESGLVAGGRVGTPHFMAPEVVKREPYGKPVDVWGCGVILFILLSGCLPFYGTKERLFEGIIKGKYKMNPRQWSHISESAKDLVRRMLMLDPAERITVYEALNHPWLKERDRYAYKIHLPETVEQLRKFNARRK
7OAK_2_k12
1
-8.5
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155445
Q9BY76
[CH2][Branch1][=Branch2][CH2][CH1][=CH1][CH1][=CH1][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0]
CCCC=CC=CCCCCCCCCC=O
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2WCH_1_k12
1
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8200
P20586
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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HMKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLNLAASDVSTLYRLLLKAYRE...
6JU1_3_k12
0
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174
Q9Y6E0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7YYK_2_k12
0
-2
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s5
P00390
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
VdAaSeYwDaYeLeVeIeGaGqGaSlGlGrLlAlSlAqRlRlAlAlEvLlGvAtRaAyAaVyVeEeSaHdKfLhGrGpTcCcVlNqVqGrCvVqPlKlKvVlMlWlNvTvAlVvHvSlEvFvMlHvDfHqAvDlYvGpFhPdSrCdEdGdKaFdNaWqRvVvIsKlEvKvRsDvAvYvVsSvRvLvNsAvIvYsQvNvNvLcTvKvSsHnIyEhIyIhRyGaHhAwAaFwTdSlDdPpKqPtTwIiEdVgSpGnKdKiYyTdAhPlHaIyLeIyAeThGaGwMfPaSdTwPdHdEcSvQqIaPpGaArSvLvGaIaTeSs...
VASYDYLVIGGGSGGLASARRAAELGARAAVVESHKLGGTCVNVGCVPKKVMWNTAVHSEFMHDHADYGFPSCEGKFNWRVIKEKRDAYVSRLNAIYQNNLTKSHIEIIRGHAAFTSDPKPTIEVSGKKYTAPHILIATGGMPSTPHESQIPGASLGITSDGFFQLEELPGRSVIVGAGYIAVEMAGILSALGSKTSLMIRHDKVLRSFDSMISTNCTEELENAGVEVLKFSQVKEVKKTLSGLEVSMVTAVPGRLPVMTMIPDVDCLLWAIGRVPNTKDLSLNKLGIQTDDKGHIIVDEFQNTNVKGIYAVGDVCGKAL...
1GRA_2_k12
1
-13
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12977
Q9KK91
[PH0][Branch1][Ring2][OH0][CH2][CH3][Branch1][Ring2][OH0][CH2][CH3][OH0][H]
CCOP(O)OCC
EdDdApEqLqLwVfTaVfRpGqGgRiLeRgGeIdRwLdKdTfPlGlGgPiVkStAkFqLaGfIaPaFqAfEdPqPcMaGqPqRnRqFlLaPaPtEhPgKdQhPhWdSpGdVyVdDyArTyTaFhQdSfVaCeYdQaYdVaDdTdLpYpPpGpFfEcGqTrEvMlWfNgPgNdRhEhLySdEsDrCfLwYgLkNmVkWmTaPgYvPrRqPaTpSaPaTfPfVeLeVeWeIdYeGdGdGlFlYrSgGgAdScSrLrDpVlYnDdGqRvFvLlVcQsAlEqRgThVmLyVmSyMtNhYfRhVgGfAcFrGqFaLqAaLqPpGp...
EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQ...
5HF8_5_k12
0
-4.4
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753
Q9H2K2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
4BU8_2_k12
0
-2.7
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8117
P14340
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7HKE_2_k12
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259994
Q5F6E9
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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3D71_3_k12
0
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130215601
Q60362
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3ONE_3_k12
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444205
P21836
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2GBC_1_k12
0
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s891
P42336
[CH3][C@@H1][NH0][Branch2][Ring1][Branch2][CH2][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Ring1][=Branch2][NH0][Branch1][C][H][H][CH2][SH0][C@@H1][Ring2][Ring1][C][CH2][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
CC1NC=C(CN2CS[C@H](CCOP(=O)(O)O)[C@@H]2C)C(N)N1
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3NL3_1_k12
1
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13611
P9WFQ9
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Nc1c[nH]c(=O)[nH]c1=O
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SMTARPLSELVERGWAAALEPVADQVAHMGQFLRAEIAAGRRYLPAGSNVLRAFTFPFDNVRVLIVGQDPYPTPGHAVGLSFSVAPDVRPWPRSLANIFDEYTADLGYPLPSNGDLTPWAQRGVLLLNRVLTVRPSNPASHRGKGWEAVTECAIRALAARAAPLVAILWGRDASTLKPMLAAGNCVAIESPHPSPLSASRGFFGSRPFSRANELLVGMGAEPIDWRLP
4WS6_4_k12
2
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15333970
Q60737
[CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=CH1][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][CH1][=CH0][Ring1][=Branch2][CH1][=CH1][Ring1][S]
CC(=O)c1ccc2cc(N(C)C)ccc2c1
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8FXU_2_k12
2
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177
P06276
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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4ACM_1_k12
0
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67412175
P16442
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5TJN_3_k12
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757
P43652
[CH0][=Branch1][C][=OH0][Branch1][Ring2][CH2][OH0][H][OH0][H]
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10192618
P03367
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C[C@@]1(C(=O)O)N[C@H](C(=O)O)CS1
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5FEW_3_k12
2
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s2
Q02127
[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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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNLL
4W58_2_k12
2
-5.4
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s196
Q1KL86
[NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][C@H1][Branch1][Ring1][OH0][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH0][CH1][Branch2][Ring1][#C][NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][...
CO[C@@H](C(=O)n1cc2c(c1)C(NC(=O)c1ccc(N3CCN(C)CC3)cc1)NN2)c1ccccc1
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FTTEIHPSCVTRQKVIGAGGEVYKGMLKTKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLP
5I9Z_2_k12
1
-8.8
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8117
Q9Y697
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6WIH_1_k12
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753
P51448
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4S15_2_k12
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445395
Q4D3W2
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3W6Y_3_k12
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s626
Q8JUX6
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CN1NC=CC1C(=O)NCc1cccs1
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PSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
7H7N_2_k12
2
-6.9
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s1104
P51852
[CH1][=CH1][CH1][CH0][=Branch2][Ring1][Branch2][=CH0][Branch1][=C][CH2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][NH0][Branch1][C][H][OH0][Ring1][=N][CH1][=CH1][Ring1][P]
NS(=O)(=O)CC1=C2C=CC=CC2ON1
NdKeCfDaVeVeVeVeGaGlGaIlSlGsMlAlAlAvKvLvLcHvDvSvGpLgNgVyVfVyLeEhAqRaDpRaVhGhGfRqTwYdTwLdRaNdQpKlVqKnYiVdDtLqGgGfSwYwVaGaPfTpQlNqRlIlLvRvLlAcKvEvLlGpLwEdTkYdKfVfNfEdVpEfRwLaIwHeHqVdKpGlKdStYdPtFdRdGdPqFdPdPdVdWdNpPpIqTqYvLqDlHlNlNvFvWqRvTvMlDvDvMqGlRvEqIaPaSlDqAaPnWlKpArPpLcAnEqEvWqDlNqMaTfMqKvErLvLlDvKvLrCgWpTdEpSvAnKs...
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEA...
3PO7_1_k12
1
-7.5
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s736
Q58752
[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)NCN[C@H]54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
2INZ_1_k12
1
-9.9
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50909913
P07550
[OH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH3][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
CCCCCC(=O)OC[C@H](O)CO
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6PS6_1_k12
0
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753
P41020
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6TB0_2_k12
0
-3.8
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311
P15121
[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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MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCAGLSCTSHKDYPFHEEF
8A4N_2_k12
2
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s77
P0C0Y9
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2HG9_6_k12
1
-10
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753
P62943
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGFEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE
2DG4_2_k12
0
-3
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8117
Q57857
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3K8K_2_k12
0
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OC[C@H]1O[C@@H](N2CNC3=C(O)NCNC32)[C@H](O)[C@@H]1O
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MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMYYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDELVPHQLENMIKIALGACAKLATKYALE
2BSX_1_k12
2
-6.9
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s724
P06010
[C@H1][Branch2][Ring1][=Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][N][OH0][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][OH0][H][Branch1][#Branch2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH1][=CH1][CH2][CH2][CH3]
CCCC=CC=CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC
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ATYAQALQSVPETQVSQLDNGLRVASEQSSQPTCTVGVWIDAGSRYESEKNNGAGYFVEHLAFKGTKNRPGNALEKEVESMGAHLNAYSTREHTAYYIKALSKDLPKAVELLADIVQNCSLEDSQIEKERDVILQELQENDTSMRDVVFNYLHATAFQGTPLAQSVEGPSENVRKLSRADLTEYLSRHYKAPRMVLAAAGGLEHRQLLDLAQKHFSGLSGTYDEETVPTLSPCRFTGSQICHREDGLPLAHVAIAVEGPGWAHPDNVALQVANAIIGHYDCTYGGGAHLSSPLASIAATNKLCQSFQTFNICYADTGLLG...
7R3V_8_k12
2
-5.4
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8172
P01704
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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SALTQPASVSGSPGQSITISCTGTSSDVGGYNYVSWYQQHPGKAPKLMIYEVSNRPSGVSNRFSGSKSGNTASLTISGLQAEDEADYYCSSYTSSSTLYVFGTGTKVTVLG
6SM1_2_k12
0
-3.2
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[0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0]
[0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0]
6503
P61823
[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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NHHLYPDELNVSNNPHYRPKPVSYDSTLPPDHIKVYSRTLFIGGVPLNMKEWDLANVLKPFAEVQSVILNNSRKHAFVKVYSRHEAENVLQNFNKDGALPLRTRWGVGFGPRDCCDYQHGYSIIPMHRLTDADKKWSVSAQWGGTSGQPLVTGIVFEEPDIIV
5O1Y_1_k12
0
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679
Q6P988
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7PKV_2_k12
0
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7131673
P09041
[NH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Ring1][#C][=OH0]
C[C@H]1C(=O)NC(=O)N1c1ccc(Cl)cc1
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5S4I_1_k12
2
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s72
Q6T1W7
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MIHKLADVQSQNIGDNTKVWQFCVILAGAVIGRNCNICANSLIENDVVIGDNVTIKSGVQIWDGIHIQDDVFIGPNVTFTNKTIVKKGASIGANSTILPGILIGENAMVGAGAVITKNVPDNAIVIGNPGRITGYVEANNFELKLQMSKVKGVSLHKFHLVNDLRGNLSVGEFEKDIPFTPKRYFTVFGVPNKEVRGEHAHKECKQFLICVSGNCSVLVDDGENREEYVLDSIDKGIYLPPMTWGVQYKYSKDAVLLVFASHYYDSDDYIRDYSTFKQMRQNLMIHKLADVQSQNIGDNTKVWQFCVILAGAVIGRNCNI...
4MZU_1_k12
2
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2759551
Q2R1V8
[CH0][Branch1][=N][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][Branch2][=CH1][CH1][=CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][OH1][CH1][=CH1][Ring1][P]
COc1cccc(-c2ccc(C(=O)O)cc2)c1
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7JXB_1_k12
1
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s646
P0DOX5
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6DWI_2_k12
2
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90655273
Q05769
[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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DGVGSIVPRDLFERLLLHRNDGACPARGFYTYEAFLAAAAAFPAFGGTGNTETRKREVAAFLGQTSHETTGGWPTAPDGPFSWGYCFKQEQNPPSDYCQPSPEWPCAPGRKYYGRGPIQLSFNFNYGPAGRAIGVDLLSNPDLVATDATVSFKTALWFWMTPQGNKPSSHDVITGRWAPSPADAAAGRAPGYGVITNIVNGGLECGHGPDDRVANRIGFYQRYCGAFGIGTGGNLDCYNQRPFN
3IWR_2_k12
0
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1110
Q5XLE4
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
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6OCI_2_k12
0
-4.7
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8117
P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
7Z4S_4_k12
0
-2.7
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8179
G5EBR3
[OH0][Branch1][=Branch1][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCC
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EDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGV...
2WHR_2_k12
0
-4
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1110
Q9BS26
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
TdSeLdDdTpEvNcIlDvEpIlLqNlNqAqDqVkAeLkVeNwFeYaAaDpWpCwRpFlSqQvMvLqHvPvIlFlEvEvAlSqDvVvIvKvEvEpFvNsQhVyVdFyAyRyVyDhCcDvQvHhSvDvIvAcQvRvYvRvIdSfKwYpPgTwLiKwLmFgRgNsGnMhMtMaKlRdEtYdRpGdQdRrShVnKvAvLvAnDvYvIvRvQvQlKsSdDdPqIeQaEeIpKcRkNeIkIeGaYeFeEqQdKcDpSdDlNlYvRvVlFvEvRvVlAcNsIrLpHvDpDqChAhFyLySyAyFyGhDvVcDgNwImIwYiKgPaPd...
TSLDTENIDEILNNADVALVNFYADWCRFSQMLHPIFEEASDVIKEEFNQVVFARVDCDQHSDIAQRYRISKYPTLKLFRNGMMMKREYRGQRSVKALADYIRQQKSDPIQEIKRNIIGYFEQKDSDNYRVFERVANILHDDCAFLSAFGDVDNIIYKPPGHSAPDMVYLGAMTNFDVTYNWIQDKCVPLVREITFENGEELTEEGLPFLILFHMKEDTESLEIFQNEVARQLISEKGTINFLHADCDKFRHPLLHIQKTPADCPVIAIDSFRHMYVFGDFKDVLIPGKLKQFVFDLHSGKLHREFSSPPESSFQKLAPS...
2R2J_2_k12
0
-4.3
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44176350
Q59288
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring1][S]
O=C(O)[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
GdTlAlEvLlIlMlKvRlVlMlLvDvLlKaKdPdLpRpNcMlDqKvVlAlEvKvNlLvNvTqLqQdPpDqGlSdWhKpDpVqPpYlKaDaDaAaMqTpNpWrLrPnNcNvHlLlLvQsLlEqTsInIlQnAlYcIlEdKpDpSrHpYnYpGqDpDpKvVsFlDvQsIsSlKsAnFlKvYnWcYlDvSsDvPrKyShRpNhWlWcHcNqEqIfAvTpPlQlAsLlGlEsMsLqIsLnMqRvYrGgKdKdPhLhDdEpAvLsVnHvKsLsTlEvRsMsKpRrGhEdPlEvKvKdTdGqAlNsKnTlDrInAlLnHsYlFcYs...
GTAELIMKRVMLDLKKPLRNMDKVAEKNLNTLQPDGSWKDVPYKDDAMTNWLPNNHLLQLETIIQAYIEKDSHYYGDDKVFDQISKAFKYWYDSDPKSRNWWHNEIATPQALGEMLILMRYGKKPLDEALVHKLTERMKRGEPEKKTGANKTDIALHYFYRALLTSDEALLSFAVKELFYPVQFVHYEEGLQYDYSYLQHGPQLQISSYGAVFITGVLKLANYVRDTPYALSTEKLAIFSKYYRDSYLKAIRGSYMDFNVEGRGVSRPDILNKKAEKKRLLVAKMIDLKHTEEWADAIARTDSTVAAGYKIEPYHHQFWN...
1HM3_1_k12
0
-4
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753
P01901
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdSdHdMdGaAaSaRfLeYkTeLfVeLwVaLdQaPpQfRkViLkLwGwMqKfKcRdGdFdGlAhGqRaWtNgGgFfGmGdKgVdQdEpGpEdTdIrEvDvGrAnRqRvErLcQcEqEaSwGvLkThVfDpAdLkHaKfVaGeQwIeVwFeEaFeVpGpEdPrEyLiMyDiVyHtVyFiCyThDnSgIiQdGdTgPtVcEgShDnEtMtRhPmCdWmFdQtLpDvQgIpPpFcKvDrMhWqPvDcDcSvYpWcFvPvLcLvLvQvKsKfKgFkHyGkYyFfKyFdQhGgQrDhTdItLpDdYmTdLmRdEtVdDpTpVdAd...
GSHMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTVASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
6F23_2_k12
0
-2.9
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444205
Q99683
[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
DdKaPwFaLwSdAkWpPqSeAlVeVePeRqGqGgHkViTwLiRfCtHhYdRpHnRdFtNfNfFkMfLkYdKfEdDvRrIhHpIcPtIpFpHnGgRdIgFgQgEgSiFhNmMdShPnVdTdTlAvHvAfGgNkYmTwCmRwGhSqHdPcHpSdPdTvGrWtShAdPtSyNdPiVrVtIrMaVyTeGaNdHaRaKaPwSaLwLaAkHvPvGhPqLeVaKeSaGqEdRkViIkLiQkCtWkSdDlIdMqFfEqHkFkFwLkHwKfEdGdIgSyKtDdPiSdRiLdVgGwQdIdHdDpGnVmStKmAdNiFdSmIdGdPnMdMd...
DKPFLSAWPSAVVPRGGHVTLRCHYRHRFNNFMLYKEDRIHIPIFHGRIFQESFNMSPVTTAHAGNYTCRGSHPHSPTGWSAPSNPVVIMVTGNHRKPSLLAHPGPLVKSGERVILQCWSDIMFEHFFLHKEGISKDPSRLVGQIHDGVSKANFSIGPMMLALAGTYRCYGSVTHTPYQLSAPSDPLDIVVTGPYEKPSLSAQPGPKVQAGESVTLSCSSRSSYDMYHLSREGGAHERRLPAVRKVNRTFQADFPLGPATHGGTYRCFGSFRHSPYEWSDPSDPLLVSV
9BL2_1_k12
0
-4.7
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121947
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444205
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1WBF_1_k12
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s198
Q9C1S9
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][CH0][Branch1][=N][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][=CH0][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=Branch2][OH0][C@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0]...
CCCCCCCCCCCOC1=C(O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)O1
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MANVYDWFQERLEIQALADDVTSKYVPPHVNIFYCLGGITLTCFLIQFATGFAMTFYYKPTVTEAYASVQYIMNEVSFGWLIRSIHRWSASMMVLMMILHVFRVYLTGGFKKPRELTWISGVILAVITVSFGVTGYSLPWDQVGYWAVKIVSGVPEAIPVVGVLISDLLRGGSSVGQATLTRYYSAHTFVLPWLIAVFMLLHFLMIRKQGISGPL
2E74_3_k12
0
-4.8
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s497
P51693
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O=C1C=CN(c2cccc(OC(F)(F)F)c2)NC1C1C=CNN1c1cc(F)ccc1F
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
5SKD_1_k12
1
-9.6
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s199
Q9KQH7
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O=C1c2ccccc2C(=O)N1CCCN(c1ccc(F)cc1Cl)C1C=CC(=O)N(c2ccccc2Cl)N1
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2I0H_1_k12
1
-10.7
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90655273
P31947
[CH2][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][CH2][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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3M98_2_k12
2
-5.3
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s17
P04552
[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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5IIB_1_k12
0
-4.6
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5288834
P01008
[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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PVDICTAKPRDIPMNPMCIYRSPEQKIPEATNRRVWELSKANSRFATTFYQHLADSKNDNDNIFLSPLSISTAFAMTKLGACNDTLQQLMEVFKFDTISEKTSDQIHFFFAKLNCRLYRKANKASKLVSANRLFGDKSLTFNETYQDISELVYGAKLQPLDFKENAEQSRAAINKWVSNKTEGRITDVIPSEAINELTVLVLVNTIYFKGLWKSKFSPENTRKELFYKADGESCSASMMYQEGKFRYRRVAEGTQVLELPFKGDDITMVLILPKPEKSLAKVEKELTPEVLQEWLDELEEMMLCVHMPRFRIEDGFSLKE...
1TB6_2_k12
0
-4.9
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5232593
A0A0H2WWV6
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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4WAC_2_k12
0
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s1012
Q6TU48
[CH0][Branch2][Ring1][Branch1][NH0][Branch1][P][CH0][=Branch1][C][=OH0][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH1][NH0][Ring1][#Branch1][H][H][=CH1][CH1][=CH1][CH0][Branch2][Ring1][#Branch1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][FH0][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][=...
O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)C1=CNC=CN1
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6W49_2_k12
2
-6.4
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s740
P12694
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5VD4_2_k12
1
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444205
P00636
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3V2Y_1_k12
0
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753
P01008
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1E05_5_k12
0
-3.8
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753
P27989
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6S6H_1_k12
0
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8172
Q9KX08
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6ZHL_1_k12
0
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s192
P96789
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2IZ0_1_k12
1
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5PAV_2_k12
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444205
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7N2R_1_k12
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311
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6RC3_1_k12
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447053
P68827
[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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HSSDDDLLLPYTKSHGPSHSHRYVRDCQPVAHGTVTHETQAASKHSNSPVLESNIFISDITDDSGTHRWVSGHITEVHDPLRSVSVLEPGGPGGCAHNHRELVEVTAKTRKCLVAQNGGYFDTHTGQCLGNIISDGKLVRNSGGIQNAQFGIRKDGTLVFGYLSEDDILDQENPFVQLISGVVWLLRKGEIYINESIQAECDKTQETGNFRHFVDVISARTAVGHDKEGKLILFHVDGQTDVRGMNLWQVAKFLKDQNVMNAINLDGGGSATYVLNGSLASYPSDHCNPSKWRCPRAISTVLCIHER
6PKG_4_k12
0
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s2
Q11CV9
[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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EAVQIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTAAAYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDTKKCAFRTHTGKYWTLTATGGVQSTASSK...
4GP0_3_k12
2
-5
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439352
G8T6H8
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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4GOV_2_k12
0
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162884050
Q8DIF8
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5GTH_1_k12
1
-9.2
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753
P06737
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GSRPTDIKCSASYQCFPVCKSRFGKTNGRCVNGLCDCFGSRPTDIKCSASYQCFPVCKSRFGKTNGRCVNGLCDCFGSRPTDIKCSASYQCFPVCKSRFGKTNGRCVNGLCDCF
6AUP_1_k12
0
-3.1
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679
Q47PU3
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y4G_2_k12
0
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753
P09382
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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CGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFDCGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD
4Q26_2_k12
0
-3.7
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s13
P48639
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
KdEeYwDqVeFeIeIeGaSqGeMlAqGrMlTlIlAlNlKlClAlSvKlGpLtTaVyGeIyTeDyElLdPqYhGhGdTcCcAqLaRqGhCvDqPlKlKvVlIlIvGvAqTlEcVqRqDlFlAlKvRlLcKpGvSvGpIhDpTdIrPdKqVdNdWvKqDvIsMlAvFvKsQvSvFsVnDvEvMrPrPvKvVsEvKvGvYqKvRvNsGnIhDhTyFaHnSaSdAwKaFaLqSeQqNfTwLiEcIgGpNpEdKiIyKgAyKqKfIyVeIyAaSnGaSwKaPfRdVqLqEpFaEaGaGsHvFlAaKaTeSsArDvFlLsNnLdDn...
KEYDVFIIGSGMAGMTIANKCASKGLTVGITDELPYGGTCALRGCDPKKVIIGATEVRDFAKRLKGSGIDTIPKVNWKDIMAFKQSFVDEMPPKVEKGYKRNGIDTFHSSAKFLSQNTLEIGNEKIKAKKIVIASGSKPRVLEFEGGHFAKTSADFLNLDELPKSLLFIGGGYIAFEFAHIAARCGAEVTIVHRGNNPLENFEQDIVKHLVSATKKLGVKLILNTDVTAIEKADKKFRVKGKSAEKTEYFEAEAVFNSAGRPPAIFDLELEKAGISFTKKGVSVNEHLQNTSNPIVYAAGDAADSEGLPLTPVAVLEGHT...
8K41_1_k12
1
-12.7
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174
P83791
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5W3U_2_k12
0
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753
P11797
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GHMGITAIALYDYQAAGDDEISFDPDDIITNIEMIDDGWWRGVCKGRYGLFPANYVELRQ
5NV1_2_k12
0
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439554
P18891
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C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
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4I6S_2_k12
0
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679
P00918
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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