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
174
Q55163
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GHMIKICIAGKNNIAVNSLQFILKNYFEADQIVVIPNKNDKGIDSWQKSLLKFALDNNIKIVTLDEIYNIEQIIFFSLEFDQIIKIENFKSDRLFNIHFSALPKYKGVFTSITPILNNELESGVTLHRIDNGIDTGNIIDQHCFPIDINDTARDLYFNYLKYGESIFKKNIQTIINNSYKDLKQTNINSSYFSRKDINLVHKINFKKTSFEIHNQIRAFIFQEYQLPIINNSKIIKSILANEFIGYNVFEEFENYFIISGIDGFKIIAQKLNKL
4LXQ_1_k12
0
-2.4
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s672
A0A2P1GIY2
[CH1][=CH1][CH0][=CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH1][Branch1][N][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1][NH0][Ring1][=N][H][CH1][=CH1][Ring2][Ring1][C]
C1=CC(C2Nc3ccccc3N2)=CNC1
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5KGD_2_k12
1
-8.1
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75389
B1JQJ4
[CH1][=Branch1][Ring2][=CH1][CH1][=OH0][CH1][=OH0]
O=CC=CC=O
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1J3Y_1_k12
0
-3.3
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s344
O94925
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6DKW_1_k12
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174
P29473
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5ADN_3_k12
0
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439709
P03366
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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7LRY_4_k12
0
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8200
P00157
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7R3V_7_k12
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174
573344
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7F6N_2_k12
0
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753
P9WFK7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VTLCSPTEDDWPGMFLLAAASFTDFIGPESATAWRTLVPTDGAVVVRDGSEVVGMALYMDLRLTVPGEVVLPTAGLSFVAVAPTHRRRGLLRAMCAELHRRIADSGYPVAALHASEGGIYGRFGYGPATTLHELTVDRRFARFHADAPGGGLGGSSVRLVRPTEHRGEFEAIYERWRQQVPGGLLRPQVLWDELLAEAKAAPGGDRESFALLHPDGYALYRVDRTDLKLARVSELRAVTADAHCALWRALIGLDSMERISIITHPQDPLPHLLTDTRLARTTWRQDGLWLRIMNVPAALEARGYAHEVGEFSTVLEVSDG...
6VUY_2_k12
0
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s307
P11609
[NH0][Branch1][C][H][CH0][Branch2][Ring1][Ring2][CH1][=CH0][C@H1][Branch1][Ring1][CH2][CH3][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Ring1][=Branch2][H][=CH0][Branch1][C][CH3][CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Ring2][Ring1][Branch2][CH2][CH0][=CH0][Branch1][=Branch2][CH...
CCC1=C(C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
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1HA7_1_k12
1
-8.7
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s223
P02945
[CH0][Branch2][Ring1][#Branch2][NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][C@@H1][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][Ring1][#Branch2][H][=CH0][Branch1][P][C@@H1][NH0][Branch1][C][H][CH1][Branch1][C][CH3][NH0][Branch1][C][H][OH0][Ring1][Branch2][CH0][=CH0][Branch1][Br...
CC1NO[C@H](c2c(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)sc3c2CCCC3)N1
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DAFVGTWKLVSSENFDDYMKELGVGFATRKMGGMAKPNCIISVNGDVITIKTESTLKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVQVQKWDGKSTTIKRKREDDKLVVECVMKGVTCTRVYERA
7G1M_1_k12
1
-9.5
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s648
P02468
[CH1][=CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][NH0][Ring1][#Branch1][H][CH1][=CH0][Branch2][Ring1][Branch1][CH0][=CH1][NH0][Branch1][C][CH3][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][N][Ring1][Branch2][NH0][Ring2][Ring1][Ring1][H]
COc1ccc2c(c1)c(-c1cc3c([nH]1)NC=CN3)cn2C
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KPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDYLRSVLEDFFTATE
3ACK_1_k12
1
-7.5
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s434
Q9UIF8
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7ZR4_1_k12
1
-10
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8117
P28067
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4RMR_2_k12
0
-2.7
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890
P43235
[C@@H1][Branch1][O][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@@H1][Branch1][O][OH0][P@][=Bra...
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4AIW_1_k12
0
-4.2
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123223
P31614
[CH2][Branch1][Ring2][CH2][OH0][CH3][OH0][CH2][CH3]
CCOCCOC
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LSTVSGSVAKVSSEKLAEKPVANIMDALQGQVAGMQVMTTSGDPTAVASVEIHGTGSLGASSAPLYIVDGMQTSLDVVATMNPNDFESMSVLKDASATSIYGARAANGVVFIQTKKGKMSERGRITFNASYGISQILNTKPLDNMMTGDELLDFQVKAGFWGNNQTVQKVKDMILAGAEDLYGNYDSLKDEYGKTLFPVDFNHDADWLKALFKTAPTSQGDISFSGGSQGTSYYASIGYFDQEGMAREPANFKRYSGRLNFESRINEWLKVGANLSGAIANRRSADYFGKYYMGSGTFGVLTMPRYYNPFDVNGDLADVY...
6SLN_1_k12
0
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s646
P00798
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5MFZ_2_k12
1
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s230
P00509
[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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2QBT_2_k12
1
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53301863
Q9NS75
[CH0][=Branch1][C][=OH0][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH2]
C=CCCCCCCCC(=O)OC[C@H](O)CO
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6RZ9_1_k12
0
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753
P11881
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6CBG_1_k12
0
-3.2
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8172
Q2JZQ5
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7QSQ_2_k12
0
-2.3
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s114
P00720
[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
MdFcEpRvIdDdYdYdApGdDdPpIlLvGvLlVvEvKvFlAvAvDdNpNqPpDqKaVfNeLqGaIdGqIaYfYdDdEqSvGqVdMqPdVqLaDpClVlKvIvAlEvQvRvIcAvDvPpIpSdPdRdPdYfLaPaMaAlGgLdPpGlHlRfKvGlCqQcEcLlLqFqGnKdDpAhPvVlLvKvDqGqLqVkAqTkIgAkTaIlGfGlSlGrAlLlKlVlGvAlElFvIcHcEvWpFvPvQpSaKaCeYeVeSeDvPvTaWdGpNsHsIvAcIsFnEvGvCsDvIhEhVyGyKyYaPfYfYaDdTlAvTvGrGaItKpFlDv...
MFERIDYYAGDPILGLVEKFAADNNPDKVNLGIGIYYDESGVMPVLDCVKIAEQRIADPISPRPYLPMAGLPGHRKGCQELLFGKDAPVLKDGLVATIATIGGSGALKVGAEFIHEWFPQSKCYVSDPTWGNHIAIFEGCDIEVGKYPYYDTATGGIKFDEMIAFFETLNKDDVLLLHPCCHNPTGVDLTREQWDTVLNVIQERELIPFMDIAYQGFGEDMDSDAYAIRKAVDMGLPLFVSNSFSKNLSLYGERVGGLSVVCPTVDETERVFGQLNSTVRRIYSSPPSHGGRVVDIVMNDAALHEQWVGEVYAMRDRIKS...
6ZUR_1_k12
2
-6.7
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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
MdRfEaCeIaSeIeHaVkGeQlAqGrVvQvIlGvNvAlClWvEvLqYvCcLvEvHqGvIaQaPlDlGqQaMrPpSpDpKpTdIaGqGdGdDdDaSlFqNvTnFqFwShEhThGnAvGrKgHtVaPgRrAyVaFyVeDyLaEdPcTpVrIcDvEcVcRcTpGdTsYnRvQnLrFyHdPpElQrLyIyTyGhKhEdDhAqAaNqNfYqAlRcGqHaYfTpIsGlKvEvIcIvDvLsVrLvDvRsInRvKvLsAvDvQvCtTpGhLhQqGaFyLeVyFeHaSeFqGrGrGnTtGrSqGnFnTvSlLnLnMlEvRvLcScVvDv...
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5SBE_2_k12
0
-4.7
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978
P19549
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=N]
Nc1ccc(C(=O)O)cc1
MdKeTfQaVeAeIeIeGdAlGaPlSlGrLlLlLlGcQlLlLcHvKvAlGpIgDaNyVaIyLeEaRqQaTdPpDvYvVnLlGvRdIfRdAdGfVkLaEfQpGvMlVqDvLsLcRvEsAsGvVlDcRpRvMcAvRvDfGkLdVwHaEqGwVaEwIeAdFeAdGqQdRiRfRiIqDrLlKcRvLlSqGvGgKtTtVmTiVtYaGtQsTsEvVsTsRvDsLsMvEvAvRcEvAvCvGpAgThTyVhYyQnAfAaEdVwRdLwHpDpLlQaGpEqRkPiYwViTwFtEdRdDvGhEdRiLdRiLyDiCyDrYfIyAeGyCaDpGa...
MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLNLAASDVSTLYRLLLKAYREG...
1IUS_1_k12
2
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5232593
Q15119
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s625
Q9UMF0
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CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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7ZVU_3_k12
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101798
Q44467
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CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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2P34_1_k12
2
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s371
P36022
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4AKH_1_k12
1
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s661
P35557
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COC1=CC=C2NC(NC(=O)[C@@H](CC3CCCC3)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)SC2N1
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3IMX_1_k12
1
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Q9I5W4
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4J3F_4_k12
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28557
896716
[CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][Ring2][Ring1][C]
C1COCCOCCOCCOCCOCCO1
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3WUR_2_k12
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8194
P06971
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH3]
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2GRX_7_k12
0
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3361168
Q6DHI5
[CH0][Branch1][O][CH1][=CH1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH0][Branch2][Ring1][C][NH0][Branch1][=C][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][H][CH1][=CH1][Ring2][Ring1][=Branch2]
O=C(O)CCCC(=O)Nc1ccc(C=Cc2ccccc2)cc1
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EVKLLESGGGLVKPGGSLKLSCTASGITFSRYIMSWVRQIPEKRLEWVASISSGGITYYPDSVAGRFTISRDNVRNILYLQMSSLRSEDTALYYCARGQGRPYWGQGTLVTVSSAKTTPPSVYPAAPGCGDTTGSSVTLGCLVKGYFPEPVTVTWNSGGSSVHTFPALLQSGLYTMSSSVTVPSSTWPSTVTCSVAHPASSTTVDKKLEDIVMTQAAFSNPVTLGTSASISCRSTKSLLHSNGITYLYWYLQKPGQSPQLLIYQMSNLASGVPNRFSSSGSGTDFTLRISRVEAEDVGVYYCAQNLELPPTFGGGTKLEI...
1UB5_1_k12
1
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753
Q9Y2J8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4N2K_2_k12
0
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159776
Q54530
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CC[C@@]1(O)C[C@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
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MNDHEVDVLVVGAGLGGLSTAMFLARQGVRVLVVERRPGLSPYPRAAGQNPRTMELLRIGGVADEVVRADDIRGTQGDFVIRLAESVRGEILRTVSESFDDMVAATEPCTPAGWAMLSQDKLEPILLAQARKHGGAIRFGTRLLSFRQHDDDAGAGVTARLAGPDGEYDLRAGYLVGADGNRSLVRESLGIGRYGHGTLTHMVGVIFDADLSGIMEPGTTGWYYLHHPEFKGTFGPTDRPDRHTLFVEYDPDEGERPEDFTPQRCVELIGLALDAPEVKPELVDIQGWEMAARIAERWREGRVFLAGDAAKVTPPTGGMS...
3IHG_1_k12
1
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5288834
Q939D2
[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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6CFQ_1_k12
0
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8117
P00396
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4POV_3_k12
0
-2
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446996
P17931
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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3AYD_1_k12
0
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156613438
P10378
[CH0][=Branch1][C][=OH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][SH0][H][C@@H1][Branch1][P][C@@][Branch1][C][CH3][Branch1][C][CH3][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][H]
CC(C)(COP(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
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3RG2_1_k12
2
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8117
Q04771
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4J41_2_k12
0
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13990016
147363
[CH0][Branch1][Ring1][OH0][H][=CH0][CH0][=Branch1][#Branch2][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2][CH2][C@H1][Branch1][=N][CH2][C@@H1][OH0][C@@H1][Branch1][C][CH3][CH2][CH2][CH2][Ring1][#Branch1][OH0][CH0][Ring2][Ring1][Ring1][=OH0]
C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
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DPRLYFENRSKFIQDQKDKGINPYPHKFERTISIPEFIEKYKDLGNGEHLEDTILNITGRIMRVSAGQKLRFFDLVGDGEKIQVLANYSFHNHEKGNFAECYDKIRRGDIVGIVGFPGKSKGELSIFPKETILLSACLHMLPMKYGLKDTEIRYRQRYLDLLINESSRHTFVTRTKIINFLRNFLNERGFFEVETPMMNLINARPFITHHNDLDLDLYLRIATELPLKMLIVGGIDKVYEIGKVFRNEGIDNTHNPEFTSCEFYWAYADYNDLIKWSEDFFSQLVYHLFGTYKISYNKDGPENQPIEIDFTPPYPKVSIV...
4YCV_1_k12
1
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444205
P03448
[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
PdGdDdKdIdCdIdGdYdHdAfNdNpSfTlTdQwVaDqTdLpLvEgKgNrVfTgVfTdHdSkVdEwLqLaEdNaQdKfEaKqRfFfCeKaIaMpNpKfAaPaLeDeLqKlDaCeTdIvEqGcWqIqLqGaNqPqKaCrDpLvLdLdGfDkQdSfWgSfYeIyVeEyRePdNpAhQdNhGhIdCqYfPaGaVdLeNpEpLvEvEvLvKqAqFqIvGqSqGfEgRiVkEgRkFdEwMfFqPaKlSvTqWwApGqVwDdTfSpRvGqVwTdNqAsCrPqShYpTpIgDrStSdFgYgRpNfLwVtWaItVfKhTdDpSdAaTq...
PGDKICIGYHANNSTTQVDTLLEKNVTVTHSVELLENQKEKRFCKIMNKAPLDLKDCTIEGWILGNPKCDLLLGDQSWSYIVERPNAQNGICYPGVLNELEELKAFIGSGERVERFEMFPKSTWAGVDTSRGVTNACPSYTIDSSFYRNLVWIVKTDSATYPVIKGTYNNTGTQPILYFWGVHHPLDTTVQDNLYGSGDKYVRMGTESMNFAKSPEIAARPAVNGQRSRIDYYWSVLRPGETLNVESNGNLIAPWYAYKFVSKKGAVFKSDLPIENCDATCQTITGVLRTNKTFQNVSPLWIGECPKYVKSESLRLATGL...
6WEX_1_k12
0
-4.5
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753
Q9H2K2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
LdSaLeLeVeIeGwSaLwAaFfDeDwIeEeTePpFvGdRtSdDgNrTfLtGaGiSlSrTlYlIlAqLlSlAlSlYqFqTdDpEaPaIhRhMyVaGeVeVaGeSpDpFpGdKvEvHsFvDvLlLsHvAvKsNrIhDdTdRpGnIyQyVyIhEyDvGwKhTgFwRyWwAyGwRyYyHyYdDvMqNfTdRiDdTtLpDdTtQdLcNtVcFvAvEpFdDdPrHdVdPdQpYvYcRqDqSgKaFeVyCeLlGeNeIdDaPlEvLsQsLvKvVnLvDvQsIrDdDhPhKnLfVyVeCyDeTyMdNpFcWcIvEvGvKpPvEpEsLn...
LSLLVIGSLAFDDIETPFGRSDNTLGGSSTYIALSASYFTDEPIRMVGVVGSDFGKEHFDLLHAKNIDTRGIQVIEDGKTFRWAGRYHYDMNTRDTLDTQLNVFAEFDPHVPQYYRDSKFVCLGNIDPELQLKVLDQIDDPKLVVCDTMNFWIEGKPEELKKVLARVDVFIVNDSEARLLSGDPNLVKTARIIREMGPKTLIIKKGEHGALLFTDNGIFAAPAFPLESIYDPTGAGDTFAGGFIGHLARCGNTSEAEMRKAVLYGSAMASFCVEQFGPYRYNDLDLLEVDDRYQSFLELS
3KD6_1_k12
0
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6950200
P03369
[CH2][Branch1][#Branch1][C@H1][Branch1][C][CH3][OH0][H][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)C[C@H](C)O
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2UZ1_2_k12
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s738
Q8ZVK6
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NC1NC(=O)c2[nH]c(=O)n([C@H]3C[C@H](O)[C@@H](CO)O3)c2N1
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1XQP_1_k12
1
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78057
O26232
[OH0][Branch1][=Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCCOCC
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SLEKVLYTAIVTATGGRDGSVVSSDNVLNVKLSVPQGLGGPGGSGTNPEQLFAAGYSACFIGALKFVANKEKVDLPAEPRVEGRVGIGEIPGGFGLVVELRIAVSGMERSMLQTLVDKAHRVCPYSNATRGNIDVVLILIDSLEKVLYTAIVTATGGRDGSVVSSDNVLNVKLSVPQGLGGPGGSGTNPEQLFAAGYSACFIGALKFVANKEKVDLPAEPRVEGRVGIGEIPGGFGLVVELRIAVSGMERSMLQTLVDKAHRVCPYSNATRGNIDVVLILID
1ZB8_1_k12
0
-4
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4867
P00519
[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
DdKvWqEaMdEdRpTvDqIkTaMwKdHaKcLpGpGvGcQpYlGpEqVkYtEwGiVaWrKpKvYvSrLaTtVkAiVkKhTwLdVaEvEvFvLvKvEvAlAvVvMlKvEvIdKdHdPqNaLaVwQhLwLrGhVwChTdRpEdPpPrFiYiItIiTtEhFdMaTvYaGaNfLqLlDvYcLlRqEpCdNdRdQvEvVcNdApVlVlLlLlYvMqAlTlQsIvSlSvAsMlElYvLcEvKvKvNqFhIfHqRqDdLdAaArRnNqCwLgVaGhEpNpHrLrViKhVgAhDhFsGdAvKdFdPpIlKvWlTfAaPlEcScLvApYp...
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKEL
6NPV_3_k12
0
-3.5
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8117
P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
SdLaIpSaKlEvEvLlIvKvLqAfEcYvKvTvIlLnTvNlLsDvEcYlNvKpLpTdTdNpNdNlEvNvKnYlLvQsLlKlKvLsNvEvSsIlDvVvFvMcNvKvYvKvSsRsNvRvAvLsSvNvLvKlKvDvIsLlKvEvVlIlLcIsKfNpSpNdTwSfPfVwEqKqNeLeHeFeVeWdIeGaGaEaVdSdDpIlAlLlElYqIvKvQqWqAcDvIqNeAvEvYrNhIyKaLyWeYyDaSlEqAhFrLhVlNvTvLlKlKvAlIqVqEvSvSlTlTvEvAlLcQvLvLcEvEvEpIvQvNpPpQpFdDdNlMvKvFsYl...
SLISKEELIKLAEYKTILTNLDEYNKLTTNNNENKYLQLKKLNESIDVFMNKYKSRNRALSNLKKDILKEVILIKNSNTSPVEKNLHFVWIGGEVSDIALEYIKQWADINAEYNIKLWYDSEAFLVNTLKKAIVESSTTEALQLLEEEIQNPQFDNMKFYKKRMEFIYDRQKRFINYYASQINKPTVPTIDDIIKSHLVSEYNRDETVLESYRTNSLRKINSNHGIDIRANSLFTEQELLNIYSQELLNRGNLAAASDIVRLLALKNFGGVYLDVDMLPGIHSDLFKTISRPSSIGLDRWEMIKLEAIMKYKKYINNYTS...
7UBY_1_k12
0
-3.2
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25113134
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5288834
Q6P9V9
[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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3S5T_1_k12
0
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174
Q9HKS9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3OZ2_2_k12
0
-3
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s728
Q58830
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Cc1cccc(CNNC(=O)[C@H]([NH3+])Cc2c[nH]c3ccccc23)c1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5HCT_2_k12
1
-8
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284
G2Q4H7
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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NYTFIIAGGGISGLTLADRLTEDPRVTVLVIEAGPLDRGEDGILVPGAFSPWLYFWPGLVSTPQAGLNNRTVDVITAQVVGGGSTINAMVYLRGDKDDYDSWGALGNPGWSWNSMLPYFIKSETFTPPSPELAAAGNITWDGSIRGRSGPVNYSYPNYFFPGSENWWNAANEVGLPPVKDPMAGSKQGVFWIPSAIDARTMTRSHARRNHYDRVSSRPNYHILPSHLVSKILFRGKQAIGVSYIPTSGGNTTTNVYASKEITLAAGGLGTPKILQLSGIGPRKLLNELGIPVISDLPGVGQNLQDQPTLTIPYTFTNNVF...
6ZE3_3_k12
0
-2.3
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10957294
P19821
[C@@H1][Branch1][#Branch2][OH0][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]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITL...
3F3A_2_k12
2
-5.3
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10903
Q9CA40
[CH3][CH2][OH0][CH3]
CCOC
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5WWD_2_k12
0
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7L8K_2_k12
0
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753
P69333
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5X13_2_k12
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s628
Q9U6Y3
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5N0G_2_k12
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O34453
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4UD2_1_k12
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5288845
P76113
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][H]
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1L7X_1_k12
0
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s40
Q08432
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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3B1D_2_k12
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8117
P50322
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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9IIL_2_k12
0
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176
P56950
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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QSMTESTVDRINGITPSALDLIGNTPLIALDRLWPGPGRLLAKCEFLNPTASLKDRSSYYMIAKAKESGQLKDGESVIEVTSGNQGGGIACVTAVMGHPFTVTMSKGNSPQRAIMMNALGANVILVDQVTGKPGNVTADDVAAAEETAMKIREETNAYYVDQFNNPTNCLAHYETTGPEIWRQTNGRIDAFLVGCGTGGCFVGTSKFLKEKNPNVRCFVVEPEGPIAGCTNDSISVSDEEAIEYRKLLGQKEGLFCGFTTGGNIAAAIKLLKSGQLPKDAWVVTILCDSGLKYP
6XO2_1_k12
0
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s248
O96935
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4QBF_1_k12
1
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445184
P05164
[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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1D5L_2_k12
0
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151204137
P21675
[OH0][Branch1][Branch1][CH1][=CH1][OH0][H][CH2][CH2][OH0][CH3]
COCCOC=CO
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SKPKLCRLLKEDDSYGFHLNAIRGQPGSFVKEVQQGGPADKAGLENEDVIIEVNGENVQEEPYDRVVERIKSSGKHVTLLVCGK
4R2Z_2_k12
0
-3.7
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802
B7LNT5
[NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][#C]
O=C(O)Cc1c[nH]c2ccccc12
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QSPYSAAMAEQRHQEWLRFVDLLKNAYQNDLHLPLLNLMLTPDEREALGTRVRIVEELLRGEMSQRELKNELGAGIATITRGSNYLKAAPVELRQWLEEVLLSPYSAAMAEQRHQEWLRFVDLLKNAYQNDLHLPLLNLMLTPDEREALGTRVRIVEELLRGEMSQRELKNELGAGIATITRGSNYLKAAPVELRQWLEEVLL
6EJZ_1_k12
1
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174
P68923
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PZB_2_k12
0
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5289452
Q51817
[NH0][Branch1][C][H][Branch2][Ring1][C][C@H1][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1]
CC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1
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4TKX_1_k12
2
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174
Q5R8B0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6T1N_1_k12
0
-2
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8117
P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
SdGdFaRdKfMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCqGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNpPpNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQdArGdNpVdQtLwRrVfIdGdHwSdMdQfNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPnNlFrTwItKqGdSdFhLdNpGrSrAfGnStVwGtFwNdIdDdYpDgCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSAGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCNVATLQ
8DRZ_1_k12
0
-2.7
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62551
Q02127
[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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AGADLPFTSVEAESATTTGTKIGPDYTQGTLASEASGRQAVRLDAGQRVEFTVPRAANALTVAYSVPDGQSGTLDVYVNGTKLDRSLTVTSKYSYVDTGWIPGAKTHHFYDNTRLLLGRDVQAGDTVTLQATNVQVTVDVADFEQVSAAAGQPAGSVSVTDKGADPTGQGDSTQAFRDAIAAAQGGVVWIPPGDYRITGPLSGVQNVTLQGAGSWYSVVHSSHFIDQTDSAGHVHLKDFAVIGEVTERVDSSPDNFVNGSLGPGSSVSGMWIQHVKVGLWLTGTNDDLVVENNRILDTTADGLNLNGTAKNVTVRDNFLR...
7C7D_1_k12
0
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174
P13497
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdAfTfSpRdPlEvRqVaWdPvDqGlVeIaPeFeVdIeGdGpNpFdTdGpSvQlRvAvVlFlRvQvAlMqRvHqWlEvKvHlTaCrVhThFyLdEhRdTdDdEdDaSeYhIeVyFaTdYeRdPdCdGdCdCdSfYaVaGgRiRdGpGgGhPyQtAyIdSyIdGyKpNvCqDrKhFnGlIsVsVnHlEsLvGnHsVhVnGgFdWqHaElHcTqRePpDpRnDvRvHwVkSdIfVpRvEvNfIaQdPpGrQcEcYvNsFnLhKhMdEdPnQnEgVdEdSqLpGpEaTdYrDdFqDeSaIsMsHyYaAfRqNqTdFrStRpGd...
AATSRPERVWPDGVIPFVIGGNFTGSQRAVFRQAMRHWEKHTCVTFLERTDEDSYIVFTYRPCGCCSYVGRRGGGPQAISIGKNCDKFGIVVHELGHVVGFWHEHTRPDRDRHVSIVRENIQPGQEYNFLKMEPQEVESLGETYDFDSIMHYARNTFSRGIFLDTIVPKYEVNGVKPPIGQRTRLSKGDIAQARKLYKCPA
6BTN_1_k12
0
-2.8
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8003
P02945
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH3]
CCCCC
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SDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWNVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDIEYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANV
6W8F_5_k12
0
-3.9
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753
Q6DHI5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLAVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
4FKW_3_k12
0
-2.8
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s121
Q02127
[C@@H1][Branch2][Ring1][Ring2][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][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][Ring1][#C][...
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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RHFSFAEIKAATKNFDESRVLGVGGFGKVYRGEIDGGTTKVAIRRGNPMSEQGVHEFQTEIEMLSKLRHRHLVSLIGYCEENCEMILVYDYMAHGTMREHLYKTQNPSLPWKQRLEICIGAARGLHYLHTGAKHTIIHRDVKTTNILLDEKWVAKVSDFGLSKTGSFGYLDPEYFRRQQLTEKSDVYSFGVVLFEALCARPALNPTLAKEQVSLAEWAPYCYKKGMLDQIVDPYLKGKITPECFKKFAETAMKCVLDQGIERPSMGDVLWNLEFALQLQES
7XDW_1_k12
1
-7.4
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s51
Q01813
[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][Ring1][=C][NH0][C@H1][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)[C@H]2NCN1
LdRdKdFdLcElHvLvSaGdAaGqKaAeIeGeVeLfTeSaGaGlDfAfQfGqMlNlAlAqVvRlAlVqVlRlMqGcIvYsVsGhAyKwVyYkFaIaYaEqGgYqQvGsMlVlDvGaGdSvNrIiAdEtAdDdWnEcSrVsSpSpIpLsQfVfGgGgThIpIsGyShAhRdCdQpAlFcRvTdRpEvGrRvLlKsAsAvCvNnLcLvQvRvGrIhTqNeLyCeVyIeGyGdDlGpSsLvTvGsAvNlLvFvRqKvEcWqSlGvLsLlEvEvLcAvRvNvGvQvIdDdKvEvAcVnQpKvYnAnYfLhNaVyVaGyMeVfGd...
LRKFLEHLSGAGKAIGVLTSGGDAQGMNAAVRAVVRMGIYVGAKVYFIYEGYQGMVDGGSNIAEADWESVSSILQVGGTIIGSARCQAFRTREGRLKAACNLLQRGITNLCVIGGDGSLTGANLFRKEWSGLLEELARNGQIDKEAVQKYAYLNVVGMVGSIDNDFCGTDMTIGTDSALHRIIEVVDAIMTTAQSHQRTFVLEVMGRHCGYLALVSALACGADWVFLPESPPEEGWEEQMCVKLSENRARKKRLNIIIVAEGAIDTQNKPITSEKIKELVVTQLGYDTRVTILGHVQRGGTPSAFDRILASRMGVEAVIA...
4XYK_1_k12
1
-8
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444205
Q460N3
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6YRQ_2_k12
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444305
Q01738
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5D6W_1_k12
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s44
P68777
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1CJC_1_k12
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753
P00374
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7E2W_1_k12
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174
P16442
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5WLY_1_k12
0
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679
P40337
[OH0][=S@][Branch1][C][CH3][CH3]
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2VUW_2_k12
0
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7K6A_2_k12
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176
P0DTD1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7W86_3_k12
0
-1.8
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4369116
Q65900
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSL...
5ADG_3_k12
1
-7.8
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s696
P9WN21
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5EY9_1_k12
1
-9.5
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s186
P28720
[OH0][=CH0][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][Branch2][CH1][=CH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][CH3][H][NH0][Branch1][C][H][CH0][Ring1][#Branch2][=CH0][Ring1][=C][CH2][CH2][NH0][Branch1][C][H][CH2][CH3]
CCNCCc1c2c(cc3c1NCNC3=O)NC(NC)N2
RdPaRlFwSaFwSdIwAdAfRfEfGqKqAfRtTwGtTwIiEdMaKpRqGfViIdRtTwPlAaFeMaPqVeGwAlThVrKpAlLdKqPlEvTlVlRvAvTlGpAhDqIeIhLeGyNeTlYqHvLvMcLvRpPpGrAlEqRvIcAlKvLvGpGaLsHcSvFvMrGvWpDrRgPaIyLeTyDeSqGnGaYvQvVcMvSlKpQdSdElEqGpVdTdFvMrLdSgPqElRvSsIlEvIsQcHvLsLnGpShDqIeVyMeAgFdDaEdCqTdPaYpPpAdTdPqSvRsAqAqSvSrMlEvRsSlMlRvWsAlKlRvSnRlDvAnFq...
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSKQSEEGVTFMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLM...
4GH3_1_k12
1
-8.6
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753
P28796
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y4X_2_k12
0
-3.5
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8172
P54940
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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MTFELKRVALPNGIHLDVVDEGPTDAPVLIFLHGFPESHRTWRHQIRHFSDRFRCIAPDQRGYRGSSKPQEVAAYTPDKLIGDIFLLADTLGIGSFTIVGHDWGGAIAWGVALGGQHLRVERAIIANAPHPAIFQKLLYTHPVQREASQYIRGFRDPANDALVKEHGLTGLLMKEVKWDRPSAMEPEERDQLLRDWQNHDAAFGMLNYYRASPIDVPTMDAPFKVPAGYTPPQLPRLTIPTLVIWALDDLALPPENLEGLEEIIDPLTIVRVPDCGHFVPWEAPDAVNAAMEGFLAGH
5NFQ_2_k12
0
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8117
Q3Z5R3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5J4T_4_k12
0
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753
P34913
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SNAMPFLPDPSPLKVVIAGAGYVGTCLAVTLAGRGAEVVAVDSDPGTVADLRAGRCRLPEPGLAGAVRDLAATGRLTASTSYDPVGAADVVIVTVGTPTDAGHEMVTDQLVAACEQIAPRLRAGQLVILKSTVSPGTTRTLVAPLLESGGLVHERDFGLAFCPERLAEGVALAQVRTLPVVVGGCGPRSAAAAERFWRSALGVDVRQVPSAESAEVVKLATNWWIDANVAIANELARYCAVLGVDVLDVIGAANTLPKGSSMVNLLLPGVGVGGSCLTKDPWMAWRDGRDRGVSLRTVETARAVNDDMPRHTAAVIADEL...
4XRR_1_k12
0
-2.6
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s701
B6ZK72
[C@H1][Branch2][Ring1][P][C@H1][Branch2][Ring1][O][CH0][Branch2][Ring1][=Branch1][NH0][C@H1][Branch1][C][CH3][C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][OH0][CH0][Ring1][N][=OH0][=OH0][CH2][CH3][C@@H1][Branch1][C][CH3][CH2][C@][Branch2][Ring1][Ring2][C@H1][CH2][CH2][C@@][Branch1][#Branch...
CC[C@@H](C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C)[C@@H]1O[C@](CC)([C@H]2CC[C@](CC)([C@H](C)O)O2)C[C@@H]1C
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HMPAETVRKEVALEYCRRVNAGELEGVLQLFAPDARLVDPLGTEPVVGRAALAARLAPALRGAVHEEPGRPYAAHDGTSVVLPATVTVGAPGAPPQRRGRTRVMGVIEVGEDGLIREMRVMWGVTDSSWTARPAPDEERRKELAREHCLRINDGDVDGLLKLYSPRIRFEDPVGSWTRTGLEALRAHATMAVGSNVRETAGLTVAGQDGRHAAVTVSATMDYLPSGPLLARHHLMTLPAPADPHRALIGIEYVMVIGVDADGLIDEMRAYWGATDVSLLDP
3RGA_4_k12
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