Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
8117
Q9KL03
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4R87_3_k12
0
-2.9
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176
A0A1L7NQ96
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5ZFS_1_k12
0
-1.8
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284
P07949
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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GPLSLSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVRALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR
4CKJ_1_k12
0
-2
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59017583
P03950
[C@@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][CH1][=OH0][NH0][Branch1][C][H][H]
N[C@@H](C=O)CS
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5M9V_2_k12
0
-2
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62551
P18101
[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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8DMQ_4_k12
0
-4.7
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9818005
Q8IXJ6
[C@@H1][Branch1][O][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][=Branch2]
CCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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8OO1_2_k12
0
-4.9
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s15
P9WFY7
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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6W15_1_k12
1
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8117
O75936
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4CWD_1_k12
0
-2.5
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753
P14618
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AMADTFLEHMCRLDIDEPPITARNTGIICTIGPASRSVETLKEMIKSGMNVARLNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVEVGSKIYVDDGLISLQVKQKGADFLVTEVENGGSLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKASDVHEVRKVLGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNRAGKPVICATQMLESMIKKPRP...
6WP4_1_k12
0
-3.9
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4867
P30986
[CH2][Branch1][#C][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCOCCO
DdLlLvSvCqLlTvFvNqGvVfRpNaHkTdVfFdSdApDpScDpSdDpFqNvRcFvLlHvLlSqIqQqNfPpLvFqQnNdSpLdIfSdKaPaSrAmIeIgLePqGqSdKlEsEsLvSlNsTnIlRvCsIqRvKvGdSpWaTfIeRaLeRdSqGrGnHvSqYlEvGsLrSrYgTgSdDpTdPhFhIyLhIyDyLhMlNnLlNaRdVkSdIaDdLpEvSqEqTkAiWkVgEfSqGnShTfLqGlEqLvYqYlAvIvTvEvSpSdSlKfLwGgFaTaAaAdWlCaPlTlVhGtTnGqGfHqIqSqGaGwGgFhGyMfMlScRl...
DLLSCLTFNGVRNHTVFSADSDSDFNRFLHLSIQNPLFQNSLISKPSAIILPGSKEELSNTIRCIRKGSWTIRLRSGGHSYEGLSYTSDTPFILIDLMNLNRVSIDLESETAWVESGSTLGELYYAITESSSKLGFTAAWCPTVGTGGHISGGGFGMMSRKYGLAADNVVDAILIDANGAILDRQAMGEDVFWAIRGGGGGVWGAIYAWKIKLLPVPEKVTVFRVTKNVAIDEATSLLHKWQFVAEELEEDFTLSVLGGADEKQVWLTMLGFHFGLKTVAKSTFDLLFPELGLVEEDYLEMSWGESFAYLAGLETVSQLN...
4PZF_3_k12
0
-4.7
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s458
P05311
[CH1][=Branch2][Ring1][O][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Branch1][CH0][Ring1][Branch2][=OH0][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C
AdLqRqIdPdRdFqSdQrGvIcAnQnDpPfTaTcRvRcIvWvFvGcIvAvTcApHvDvFpEvSpHtDnDpIdTdElGvRrLvYvQlNpIvFqAlSvHvFvGvQvLvAqIvIvFlLvWvTvSlGpNqLlFvHqVpApWvQhGdNaFlEvAnWcVvQvDpPfFdHdVaRqPaIwAgHhAaIdWpDdPpHpFdGdQpPcAlVvEcAaFqTcRgGgGrAdLpGgPnVtNhNrAdYlSqGcVcYvQwWvWvYvTqIlGaLdRsTdNcEvDlLvYnTpGsAsIvFvLsLvFvLvSnAvIvScLcLcAsGvWvLpHcLsQdPpKvWv...
ALRIPRFSQGIAQDPTTRRIWFGIATAHDFESHDDITEGRLYQNIFASHFGQLAIIFLWTSGNLFHVAWQGNFEAWVQDPFHVRPIAHAIWDPHFGQPAVEAFTRGGALGPVNNAYSGVYQWWYTIGLRTNEDLYTGAIFLLFLSAISLLAGWLHLQPKWKPSVSWFKNAESRLNHHLSGLFGVSSLAWAGHLVHVAIPGSRGEYVRWNNFLDVLPYPQGLGPLLTGQWNLYAQNPSSSNHLFGTTQGAGTAILTILGGFHPQTQSLWLTDVAHHHLAIAFLFLIGGLMYRTNFGIGHSIKYILEAHIPPGGRLGRGHKG...
2O01_1_k12
1
-7.6
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444205
P9WPA7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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SLPACPEESPLLVGPMLIEFNMPVDLELVAKQNPNVKMGGRYAPRDCVSPHKVAIIIPFRNRQEHLKYWLYYLHPVLQRQQLDYGIYVINQAGDTIFNRAKLLNVGFQEALKDYDYTCFVFSDVDLIPMNDHNAYRCFSQPRHISVAMDKFGFSLPYVQYFGGVSALSKQQFLTINGFPNNYWGWGGEDDDIFNRLVFRGMSISRPNAVVGTTRHIRHSRDKKNEPNPQRFDRIAHTKETMLSDGLNSLTYQVLDVQRYPLYTQITVDIGTPS
4EEA_3_k12
2
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439709
P03366
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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2BE2_4_k12
0
-4.5
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134158252
P35817
[NH0][Branch2][Ring1][O][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Ring2][OH0][Ring1][#Branch1][CH1][=CH1][CH0][Branch1][C][FH0][=CH1][Ring1][Branch2][Branch1][C][H][CH2][C@@][Branch1][Ring1][OH0][H][CH2][CH2][C@][Branch1][C][FH0][Branch1][C][FH0][CH2][CH2][Ring1][#Branch2]
O=C(NCC1(O)CCC(F)(F)CC1)c1cc(=O)c2cc(F)ccc2o1
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6HCU_4_k12
1
-10.5
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s68
A0ZZH6
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4TJY_1_k12
1
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446875
P26514
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
O[C@H]1[C@H](O)COC[C@@H]1O
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1V6U_3_k12
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8064
P07550
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
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5D6L_4_k12
0
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s250
P0C0Y9
[NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH1][Ring2][Ring1][C][OH0][C@@H1][Branch1][C][CH3][CH3]
CC(C)OC1Nc2ccccc2N1c1ccc(O)cc1
LdSaPlEvQvLqVlLvTlLlLvEvAlEdPfPdHaVdLdIqSdRdPpSdAdPdFdTaEqAlSvMvMvMvSsLlTvKsLlAlDvKvEvLlVvHsMvIlSsWsAlKvKsIrPpGlFlVvEvLdSdLpFcDlQnVcRlLlLcElSqCqWsMlElVlLlMlMlGvLqMlWvRvScIlDvHpPqGqKwLtIcFsAhPpDpLdViLdDgRlDvEsGlKvCrVhEpGlIsLnEvIlFsDvMlLsLnAvTlTsSvRlFcRnEvLlKvLpQdHpKsElYsLsClVvKsAnMlIsLsLlNvSsSpSvSpRvKsLsAvHvLsLnNvAsVsTl...
LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNA
2YJD_1_k12
1
-9.4
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90655273
Q6P9V9
[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
MdRwEaCeIaSeIeHaVkGeQlAqGrVlQvIlGvNvAlCqWvEvLqYvCcLvEvHqGvIaQaPlDlGqQaMhPpSpDdKpTpIaGqGdGdDdDaSlFqNvTnFqFwSgEhThGnArGrKgHtVaPgRnAyVaFyVeDfLaEdPcTpVrIvDvEcVcRcTpGdTsYnRvQnLrFdHdPpElQrLyIyTyGhKhEdDhAqApNqNfYlAlRcGlHaYpTvIpGlKvEvIcIlDvLsVsLvDvRsInRvKvLsAvDvQvCiTpGhLhQaGaFyLeVyFeHaSeFqGrGgGsTtGrSqGnFnTvSlLnLnMlEvRvLcScVvDv...
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5S53_2_k12
0
-4.8
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s779
P22557
[NH0][Branch1][C][H][CH1][Branch1][#C][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH0][Ring1][P][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
c1ccc(CCNC2Nc3ccccc3N2)cc1
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LYFQSMFSYDQFFRDKIMEKKQDHTYRVFKTVNRWADAYPFAQHFSKDVSVWCSNDYLGMSRHPQVLQATQETLQRHGVGAGGTRNISGTSKFHVELEQELAELHQKDSALLFSSCFVANDSTLFTLAKILPGCEIYSDAGNHASMIQGIRNSGAAKFVFRHNDPDHLKKLLEKSNPKIPKIVAFETVHSMDGAICPLEELCDVSHQYGALTFVDEVHAVGLYGSRGAGIGERDGIMHKIDIISGTLGKAFGCVGGYIASTRDLVDMVRSYAAGFIFTTSLPPMVLSGALESVRLLKGEEGQALRRAHQRNVKHMRQLLM...
5QR7_2_k12
1
-7.1
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s137
Q9L9E7
[CH0][Branch2][Ring1][Branch1][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N][=CH0][Branch1][C][CH3][CH0][Branch2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][C@H1][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH1][Ring...
COc1cc(C2=C(C)C(c3ccc(C4CCN(C)CC4)cc3)=CNC2)cc(OC)c1OC
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RTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S75_3_k12
2
-6.4
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444655
P24627
[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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LVHGGPCDKTSHPYQAALYTSGHLLCGGVLIHPLWVLTAAHCKKPNLQVFLGKHNLGQQESSQEQSSVVRAVIHPDYDAASHDQDIMLLRLARPAKLSELIQPLPLERDCSAQTTSCHILGWGKTADGDFPDTIQCAYIHLVSREECEHAYPGQITQNMLCAGDEKYGKDSCQGDSGGPLVCGDHLRGLVSWGNYPCGSKEKPGVYTNVCRYTNWIQKTIQALVHGGPCDKTSHPYQAALYTSGHLLCGGVLIHPLWVLTAAHCKKPNLQVFLGKHNLGQQESSQEQSSVVRAVIHPDYDAASHDQDIMLLRLARPAKLS...
6SKC_3_k12
2
-6
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10877439
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s699
P04058
[CH2][Branch2][Ring2][Branch2][CH0][=CH1][CH1][=CH0][Branch2][Ring1][N][CH2][CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][#Branch2][=OH0][CH1][=CH1][Ring2][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH0][CH0][=Branch1][...
COc1cc(CNC(=O)Cc2ccc(CNC3=C4CC=C(Cl)C=C4NC4=C3[C@@H]3C=C(C)C[C@H](C4)C3)cc2)ccc1O
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SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGV...
7AIV_1_k12
1
-15.2
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174
P02945
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7B8A_1_k12
0
-2.9
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176
P29473
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4D3A_2_k12
0
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s699
P51449
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CC(=O)C(O)(O)[C@H](O)COP(=O)(O)O
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4L4Z_1_k12
2
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445184
P20261
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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1BLF_2_k12
0
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s162
O83774
[CH2][Branch2][Ring2][Branch1][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH3][OH0][CH0][=Branch1][C][=OH0][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch2][Ring2][C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][O...
CCCCCCCCC=CC(=O)O[C@H](COC(C)=O)CO[P@@](=O)(O)OC[C@@H](O)CO[P@](=O)(O)OC[C@@H](COC(=O)CCCC)OC(=O)CCC
MdAdPdNdIpRcKcSpHpPpLpLsKvMvIcNcNdSqLaIfDqLaPwAaPfSlNfIaSdApWlWvNlFlGlSvLvLlAvVvClLlMvTlQlIlLvTlGvLvLvLlAvMvHqYaTdAqDfTlSvLgAqFqSvSsVlAvHcTlCcRpNpVpQdYcGsWvLvIsRvNlLlHnAlNlGsAlSvFvFsFvIvCsIlFvLsHnIvGlRvGcLlYqYqGvSvYcLlYlKpEvTlWqNvTlGsVlIvLlLvLvTlLsMvAlTlAnFlVlGvYcVlLrPsWqGfQqMlSnFfWvGvAlTvVvIvTlNqLlFlScAlIpPpYdIcGrHvTv...
MAPNIRKSHPLLKMINNSLIDLPAPSNISAWWNFGSLLAVCLMTQILTGLLLAMHYTADTSLAFSSVAHTCRNVQYGWLIRNLHANGASFFFICIFLHIGRGLYYGSYLYKETWNTGVILLLTLMATAFVGYVLPWGQMSFWGATVITNLFSAIPYIGHTLVEWAWGGFSVDNPTLTRFFALHFLLPFAIAGITIIHLTFLHESGSNNPLGISSDSDKIPFHPYYSFKDILGLTLMLTPFLTLALFSPNLLGDPENFTPANPLVTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAASVLILFLIPFLHKSKQRTMTFRP...
3H1L_2_k12
2
-6.6
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753
P12581
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdLqLqSvQvFfVwSpKdTdDdFdEdSfYvEvDrFqQqEvNgFiKdItLdVdPdEqNfFdNqFcAlYvDpVfVlDvVvYcAcRpDpSpPvEqKqLwAaMeIwWeCdDeDpYvGgNdEtKdItFdTgFsKvDnLlKlYqYlSlDlKlAlAlNqFlFcVvKvHlGpIfGaKaGaDaYeVeMeLeTaLeKwSqRdYvDvFvWsYsCnMlLsGnLlHsKlLrGnAyIaAyVePyAaThHlMlLwKaTqRvDvIvVlYvRcIcEvKqArGvLhKqMeIyVeChIeApEpDpDcVsPvEvQrVvDvEsAnHdAvEvCvGpDpIdPn...
SLLSQFVSKTDFESYEDFQENFKILVPENFNFAYDVVDVYARDSPEKLAMIWCDDYGNEKIFTFKDLKYYSDKAANFFVKHGIGKGDYVMLTLKSRYDFWYCMLGLHKLGAIAVPATHMLKTRDIVYRIEKAGLKMIVCIAEDDVPEQVDEAHAECGDIPLKKAKVGGDVLEGWIDFRKELEESSPIFERPTGEVSTKNEDICLVYFSSGTAGFPKMVEHDNTYPLGHILTAKYWQNVEDDGLHYTVADSGWGKCVWGKLYGQWIAGCAVFVYDYDRFEAKNMLEKASKYGVTTFCAPPTIYRFLIKEDLNFSTLKYAVV...
3ETC_4_k12
0
-3.1
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22288759
Q59961
[CH1][=CH1][CH0][=CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][=Branch2][CH1][=CH1][Ring1][=N]
Nc1[nH]cc2ccccc12
IdVaGqGfYaTfCcGdAfNlTpVvPqYqQwVkSfLkNdSqGpYhHgFaCeGiGwSgLaIaNfSqQwWkViVkSfAfAqHvCpYdKdSpGwIiQwViRkLgGrEdDfNqIqNvVdVdEpGdNrEiQdFiIfStAfSpKdSkIaVqHdPpSpYqNdSvNvTqLrNdNrDgImMmLmItKtLtKpSdAtAhSdLdNdSsRsVhAhShIfSaLaPdTpSaCfAdSdAfGfTfQkCwLkIaSkGfWqGaNaThKdSlSpGdTgSdYtPgDrVgLmKtCiLdKiAkPtIwLhSdDvSvSlCvKcSvAlYpPpGpQrIdTdSpNqMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
6YIY_2_k12
2
-6.2
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64960
Q5R651
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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5D2D_1_k12
0
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s908
P01008
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CO[C@@H]1O[C@H](COS(O)(O)O)[C@@H](O)[C@H](OS(O)(O)O)[C@H]1OS(O)(O)O
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3KCG_9_k12
0
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s1053
P07550
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CC=CCCCCCCCC(=O)OC[C@@H](O)CO
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6PS2_2_k12
0
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s419
P54191
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4ZCS_1_k12
1
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s151
Q16873
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6R7D_3_k12
2
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64960
P84801
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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2HYR_2_k12
0
-4.4
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174
Q9ST27
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2GKP_1_k12
0
-2.7
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8172
Q00446
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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2IQ7_2_k12
0
-3.8
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s604
Q3YY33
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CNCc1ccc2c(c1)C[C@@H](CNC(N)=[NH2+])[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
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KTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDDTETFRPGGGDM...
5F4P_1_k12
1
-10
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s594
P00918
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][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][R...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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MKVRVKAPCTSANLGVGFDVFGLCLKEPYDVIEVEAIDDKEIIIEVDDKNIPTDPDKNVAGIVAKKMIDDFNIGKGVKITIKKGVKAGSGLGSSAASSAGTAYAINELFKLNLDKLKLVDYASYGELASSGAKHADNVAPAIFGGFTMVTNYEPLEVLHIPIDFKLDILIAIPNISINTKEAREILPKAVGLKDLVNNVGKACGMVYALYNKDKSLFGRYMMSDKVIEPVRGKLIPNYFKIKEEVKDKVYGITISGSGPSIIAFPKEEFIDEVENILRDYYENTIRTEVGKGVEVV
1H74_2_k12
1
-9.1
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5997
P11838
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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LDELKKEVSMDDHKLSLDELHNKYGTDLTRGLTNARAKEILARDGPNSLTPPPTTPEWIKFCRQLFGGFSILLWIGAILCFLAYGIQAATEDEPANDNLYLGVVLSTVVIVTGCFSYYQEAKSSRIMDSFKNMVPQQALVIRDGEKSTINAEFVVAGDLVEVKGGDRIPADLRIISAHGCKVDNSSLTGESEPQTRSPEFSSENPLETRNIAFFSTNCVEGTARGVVVYTGDRTVMGRIATLASGLEVGRTPIAIEIEHFIHIITGVAVFLGVSFFILSLILGYSWLEAVIFLIGIIVANVPEGLLATVTVCLTLTAKRM...
5AVS_2_k12
1
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Q3YY33
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4LB4_1_k12
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s635
Q8N423
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1QEX_1_k12
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P11838
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7PAE_1_k12
0
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s725
Q80J94
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6DNE_1_k12
1
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162640253
Q5R5A0
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7VQP_1_k12
1
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s1078
P10828
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CC(C)Cn1c2c(c(=O)n(C)c1=O)NCN2
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DDVPPRIARAMENEEYWDFDIFELEAATHNRPLIYLGLKMFARFGICEFLHCSESTLRSWLQIIEANYHSSNPYHNSTHSADVLHATAYFLSKERIKETLDPIDEVAALIAATIHDVDHPGRTNSFLCNAGSELAILYNDTAVLESHHAALAFQLTTGDDKCNIFKNMERNDYRTLRQGIIDMVLATEMTKHFEHVNKFVNSINKPLATLEENGETDKNQEVINTMLRTPENRTLIKRMLIKCADVSNPCRPLQYCIEWAARISEEYFSQTDEEKQQGLPVVMPVFDRNTCSIPKSQISFIDYFITDMFDAWDAFVDLPD...
3ECN_1_k12
1
-7.1
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753
P62695
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdSaAeCdTeLpQdSpEaTdHfPaPkLaTkWaQwKeCwSdSpGvGfTaCiTeQiQaTiGwSgVkVaIfDaAqNlWqRfWfTkHaAfTrNpSdSsThNgCqYaDdGqNaTaWgSdScTvLcCpPvDdNfEqTsCvAlKvNgCiChLtDyGhAdApYcAcSqTqYfGvVwThTdSdGyNfSkLiSkIgGfFaVwThQdSdAvQhKiNdVgGkAtRkLmYfLiMpArSdDlTqTwYgQdEwFdTqLaLeGqNkEkFkSkFwDkVkDqVqSqQlLfPdCaGqLkNwGwAfLkYkFwVwSqMwDdAgDfGqGqVcSvKpYaPvTl...
ESACTLQSETHPPLTWQKCSSGGTCTQQTGSVVIDANWRWTHATNSSTNCYDGNTWSSTLCPDNETCAKNCCLDGAAYASTYGVTTSGNSLSIGFVTQSAQKNVGARLYLMASDTTYQEFTLLGNEFSFDVDVSQLPCGLNGALYFVSMDADGGVSKYPTNTAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNANTGIGGHGSCCSEMDIWEANSISEALTPHPCTTVGQEICEGDGCGGTYSDNRYGGTCDPDGCDWNPYRLGNTSFYGPGSSFTLDTTKKLTVVTQFETSGAINRYYVQDGVTFQQPNAELGS...
4V0Z_5_k12
0
-3.3
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s59
P31645
[CH1][=CH1][CH0][=CH0][Branch1][#Branch2][NH0][Branch1][C][H][C@@H1][CH2][CH2][Ring1][Ring1][NH0][Branch1][C][H][CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Ring2][Ring1][Ring1][CH1][=CH0][Ring2][Ring1][#Branch1][NH0][Branch1][C][H][H]
NC1=CC2NC(c3ccccc3)NC(NC3CC3)=C2C=C1
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ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEW...
4EH7_1_k12
1
-10.3
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s610
P07143
[CH1][Branch2][Ring2][Ring1][SH0][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH0][Branch1][=N][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][Ring1][Branch2][=CH1][SH0][Ring1][=C][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][=CH1][NH0][=CH0][Ring1][#Branch1][CH0][=Branch1][...
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7Z74_1_k12
1
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s191
Q6P988
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1BX6_1_k12
1
-11.4
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s576
Q6P988
[CH0][Branch1][Ring1][OH0][CH3][=NH0][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][Ring2][Ring1][C]
COC1=NC(N)NC(c2ccccc2)=C1
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7BD3_1_k12
1
-8.1
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P02945
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1QD9_1_k12
0
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s232
Q91WR5
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3KO8_1_k12
1
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447053
A0A509AST0
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4HQO_1_k12
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3777159
P15121
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[NH3+]C(CO)(CO)CO
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6F4P_1_k12
0
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174
Q8I0P1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6AQH_2_k12
0
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753
P30613
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3HHA_5_k12
0
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176
G5EBR3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3R9X_1_k12
0
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9818005
Q68T42
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CCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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1HZX_2_k12
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24882306
P56817
[NH0][Branch2][Branch1][Ring1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][=N][NH0][Branch1][C][CH3][S@@][Branch1][C][CH3][=Branch1][C][=OH0][=OH0][=CH1][CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][Ring2][R...
COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1
EdMfVwDlNqLwRfGfKaSfGpQqGaYiYwVgEwMkTfVwGaSvPvPtQdTiLfNtIaLgVeDkTlGqSaSfNaFwAeVfGaAaAePvGcHcSvPlFlFcVlLcHvRdYtYdQdRqQvLpSgSpTfYkRaDfLpRpKdGkVwYwVdPdYdTpQfGkKiWfEiGfEgLkGiTwDtLwVmSdIgPpHsGaPdNpVdTiVfRtAaNiIyAgAhItTdEgSiDdKrFpFhIdNnGlSrNrWgEgGiIyLaGhLpAaYaAlEcIrAhRpPpDgDsSvLrEhPgFvFlDnSrLvVcKvQpTpHpVqPaNsLwFkSkLwQaLaCfGh...
EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPGHSPFFVLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQ...
2VKM_1_k12
1
-12.2
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s684
Q9H2K2
[CH1][=CH1][CH1][=CH0][Branch2][Ring1][#Branch1][CH1][NH0][Branch1][C][H][CH0][Branch1][Ring1][OH0][H][=CH0][CH2][SH0][CH2][CH2][CH1][Ring1][=Branch1][NH0][Ring1][=N][H][NH0][Branch1][C][H][CH2][Ring2][Ring1][Branch1]
OC1=C2CSCCC2NC(C2=CC=CCN2)N1
GdTkIdLkIaDwLdSdPpDpDdKvEvFvQvSvVvEqEvElMqQlSvTlVaRdEqHdRpDvGrGqHqAqGaGaIdFfNnRgYwNfIwLdKtIkQiKfViCdNdKpKvLlWvEvRlYlTvHvRvRlKvEvVlScEvElNfHvNnHdAqNpEkRdMwLwFkHaGaSaPcFcVvNvAvIcIsHpKpGfFdDdEqRvHqAfYdIqGpGdMlFaGgAtGfIhYkFtAfEsNrSnSsKvSnNsQsYdVnYcGhIpGsGnGpTqGpCdPpVpHpKsDdRsShCdYqIpCdHkRtQkLiLfFgCkRiVaTgLfGrKaSeFdLeQdFqSg...
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
3MHK_2_k12
1
-11
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311
P06276
[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
DdRdVdSdAdIdNdWpNvRdLdQpDdEcKvDlAvEvVlWvDvRqLlTvGvNlFdWdLaPlEvKpVqPpVlSlNvDqIqPvSqWvGvTpLdTdApGlElKvQlLlTlMlRlVlFlTlGlLlTlMvLlDlTcIcQcGlTvVqGqAlVvSlLlIlPvDvAdLpTdPpHsEsEnAvVsLsTpNsIsAsFvMvEsSvVrHsAsKvSnYsSvQvInFcSvTnLhChSdTpAvEsInDvDvAsFvRvWcScEvEpNdRvNlLsQvRvKlAvEvIlVlLvQvSlYsRvGdDpEdPnLlKlRsKlVlAsSvTlLcLsElSqFfLvFnYq...
DRVSAINWNRLQDEKDAEVWDRLTGNFWLPEKVPVSNDIPSWGTLTAGEKQLTMRVFTGLTMLDTIQGTVGAVSLIPDALTPHEEAVLTNIAFMESVHAKSYSQIFSTLCSTAEIDDAFRWSEENRNLQRKAEIVLQSYRGDEPLKRKVASTLLESFLFYSGFYLPMYWSSRAKLTNTADMIRLIIRDEAVHGYYIGYKFQRGLALVDDVTRAELKDYTYELLFELYDNEVEYTQDLYDEVGLTEDVKKFLRYNANKALMNLGYEALFPRDETDVNPAILSAL
1UZR_2_k12
0
-3.8
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867
P03372
[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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4PWY_2_k12
0
-3.4
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174
Q9UIF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
5PC0_1_k12
0
-2.8
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75743
Q9BVA6
[CH0][=Branch1][C][=OH0][Branch1][#Branch1][NH0][Branch1][C][H][OH0][H][CH2][CH3]
CCC(=O)NO
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ARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S80_4_k12
0
-3.3
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P0DOX7
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Q39054
[CH1][=Branch1][C][=OH0][OH0][H]
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1UUY_1_k12
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Q5R4N5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8BZR_1_k12
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657103
Q15PR4
[C@H1][Branch1][N][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][CH3][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
C[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O
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MQKSVLEQLKQVTMVVADTGDFELIKKYKPVDATTNPSLILKAVKEQKYSNLVAETISKVKANNPDLNSDDLVKEIAIEILVSFGIKILDVIEGKVSSEVDARVSFNSATTIDYAKRIIARYESNGIPKDRVLIKIAATWEGIKAAKLLQKEGINCNLTLIFDKAQAKACAEAGVYLVSPFVGRITDWQMQQNNLKTFPAIADDDGVNSVKAIYKLYKSHGFKTIVMGASFRNVEQVIALAGCDALTISPVLLEELKNRDEHLEVKLTQISEADFRWLMNENAMATHKLAEGIRLFTKDTIELENIIKQNL
3UPB_1_k12
2
-5.4
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125132
O30124
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
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6ATZ_1_k12
2
-5.3
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s74
Q93NH4
[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][C...
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
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MYDAIVVGGGFSGLKAARDLTNAGKKVLLLEGGERLGGRAYSRESRNVPGLRVEIGGAYLHRKHHPRLAAELDRYGIPTAAASEFTSFRHRLGPTAVDQAFPIPGSEAVAVEAATYTLLRDAHRIDLEKGLENQDLEDLDIPLNEYVDKLDLPPVSRQFLLAWAWNMLGQPADQASALWMLQLVAAHHYSILGVVLSLDEVFSNGSADLVDAMSQEIPEIRLQTVVTGIDQSGDVVNVTVKDGHAFQAHSVIVATPMNTWRRIVFTPALPERRRSVIEEGHGGQGLKILIHVRGAEAGIECVGDGIFPTLYDYCEVSESE...
3NH3_3_k12
1
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174
Q86V24
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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522832
P0A988
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NC(=O)c1ccc(F)c(F)c1
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4N94_4_k12
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753
Q27701
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5MCH_1_k12
0
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176
P29274
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5DR8_1_k12
0
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s713
P14337
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3O03_1_k12
1
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s575
P04191
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6VN5_1_k12
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176
P18627
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7CZ0_2_k12
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7059437
O59834
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5OO4_1_k12
1
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447053
O59952
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6ARQ_2_k12
0
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916
P02945
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6E1X_2_k12
2
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s509
P0A1V8
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NC1NC(O)=C2NCN(C[C@H](COCP(=O)(O)O)OC[C@@H](O)P(=O)(O)O)C2N1
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7SB7_1_k12
1
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440101
P21695
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2OBC_1_k12
2
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s789
Q06807
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6MWE_1_k12
1
-14.3
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92209620
Q32ZE1
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Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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3SK5_1_k12
1
-8.2
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176
P18825
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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HMEPIPICSFCLGTKEQNREKKPEELISCADCGNSGHPSCLKFSPELTVRVKALRWQCIECKTCSSCRDQGKNADNMLFCDSCDRGFHMECCDPPLTRMPKGMWICQICRPR
3V43_1_k12
0
-3
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447053
I6XHI4
[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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3TGX_4_k12
0
-3.7
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s699
Q60759
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][C@@H1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1...
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FREDCPPDREELGRHSWAVLHTLAAYYPDLPTPEQQQDMAQFIHLFSKFYPSEESAEDLRKRLARNHPDTRTRAAFTQWLCHLHNEVNRKLGKPDFDCSKVDERWRDGWKDGSCD
3U2M_1_k12
1
-10.9
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168007403
G2IQS8
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CN1C2=C(NC[C@@H]1CNc1ccc(C(N)=O)cc1)NC(N)NC2=O
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7XLF_1_k12
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s1002
Q51973
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7C83_2_k12
1
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3776
Q6IMN6
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4OUM_1_k12
0
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12388
P33517
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC
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WFMSTNHKDIGVLYLFTGGLVGLISVAFTVYMRMELMAPGVQFMCAEHLESGLVKGFFQSLWPSAVENCTPNGHLWNVMITGHGILMMFFVVIPALFGGFGNYFMPLHIGAPDMAFPRMNNLSYWLYVAGTSLAVASLFAPGGNGQLGSGIGWVLYPPLSTSESGYSTDLAIFAVHLSGASSILGAINMITTFLNMRAPGMTMHKVPLFAWSIFVTAWLILLALPVLAGAITMLLTDRNFGTTFFQPSGGGDPVLYQHILWFFGHPEVYIIVLPAFGIVSHVIATFAKKPIFGYLPMVYAMVAIGVLGFVVWAHHMYTAG...
6CI0_3_k12
0
-4.8
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s1006
P14779
[OH0][C@][Branch1][C][CH3][Branch2][Ring2][=C][NH0][CH0][=CH0][Branch2][Ring1][P][CH0][=CH0][Ring1][Branch1][CH1][CH0][=Branch1][N][=CH0][CH1][=CH1][CH1][=CH1][CH0][Ring1][=Branch1][=NH0][Ring1][=Branch2][CH0][=CH0][Ring1][=N][CH2][NH0][Branch1][C][H][CH0][Ring1][=Branch1][=OH0][CH1][=CH1][CH1][=CH1][Ring2][Ring1][Bran...
CN[C@@H]1CCO[C@](C)(n2c3c(c4ccccc42)C2=C(C(=O)NC2)C2=c4ccccc4=NC23)[C@@H]1OC
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RVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNGRLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLCGTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATIKDIREHEWFKQDLPKYLFPEDAVAYHLIIDNRRIMNEAKDFYLATSPPDSFLDDHHLTRPHPERVPFLVA...
4CFH_2_k12
1
-10
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174
P30566
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AMKIVIAPDSYKESLSALEVATAIEQGFREIWPDADYLKLPLADGGEGTVEAMVEATAGRIVHVEVTGPLGHRVNAFYGLSGDARSAFIEMAAASGLEQVPPAQRDPLKTTSWGTGELIRHALDAGVEHIIIGIGGSATNDGGAGMVQALGARLRDAQGNDIAQGGIGLETLASIDISGLDKRLSACHIEVACDVTNPLTGKEGASAVFGPQKGATPEMIERLDTALTRYAHLIARDLHVDVLDLAGGGAAGGMGAALYAFCGAQLRRGIEIVTDALHLEACLADADLVITGEGRIDSGKVPIGVANIAKRYNKPVIGIA...
3CWC_1_k12
0
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12374
Q94BU8
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130373093
Q9KGN8
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