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
176
O00560
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
MdAdWdPvEvEvSvEvKlRvKvRlVlSvSvAlVlQvFqLcHpDdSpRvVnKvIpTdPdAvAlNvKsIlQvFvLsKvSvKvGvLdTaTlEvEsVlCqEvAsFcEvKvAnGvQhTdIrPpLnDpEvIsKvKvIvMrNd
MAWPEESEKRKRVSSAVQFLHDSRVKITPAANKIQFLKSKGLTTEEVCEAFEKAGQTIPLDEIKKIMN
6ZFW_3_k12
0
-2.2
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s581
Q59288
[C@@H1][Branch1][S][CH0][Branch1][N][NH0][Branch1][C][H][CH2][CH2][NH0][Branch1][C][H][H][=OH0][C@H1][Branch2][Ring1][Branch1][CH2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][CH2][CH2][CH2][CH2][Ring2][Ring1][O]
COc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2C(=O)NCCN)cc1
TdPdDqSkIdDfYcRvKvKvGvYqVaTdPaVaKaNaQlGpQqCfGqSlClWlAlFvSlSlVqGsAlLvEqGnQqLlKcKvKvTpGvKdLrLaNaLfSdPsQlNlLqVlDaCpVlSpEqNaDpGrCsGvGgGdYhMnTqNsAsFlQvYcVlQqRvNvRvGfItDfSgEcDvAvYpPpYrVdGnQdDhEdShCrMdYgNdPpTvGrKgAdAgKgCfRhGhYkRdEaIfPpEaGqNdElKvAsLvKqRvAcVcAvRpVrGfPkVkSkVwAfIfDqAqSpLdTpScFnQfFqYaSaKdGdVaYdYaDdEpNpCaSdSlDpNdLt...
TPDSIDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQRNRGIDSEDAYPYVGQDESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDENCSSDNLNHAVLAVGYGIQKGNKHWIIKNSWGESWGNKGYILMARNKNNACGIANLASFPKM
2F7D_1_k12
2
-6.7
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22244
P0A2K1
[CH1][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][=N]
Nc1cc2ccccc2cc1C(=O)O
AdTdIkGaRaIaSaTlGqSaKpSlLvDcKvLqLvGvGrGhIfEiTfQlAaIeTaEeVeFaGeEdFpGlSlGqKqTlQlLsAvHlTlLsAlVqMrVqQcLdPpPvEvEsGrGhLvNvGaSaVeMeWeIeDeTaEdNpTpFdRdPlEvRlInRlElIlAqQvNvRvGvLhDhPsDvEvVsLvKvHrIyAhYyAdRyAqFpNaSlNvHsQvMlLvLvVlQvQvAvEvDvMvIqKvEvLcLqNpTdDsRhPhVhKaLeLyIeVyDeSaLlTcSpHrFlRpSvEpYqIdGdRdGvArLvAvEvRsQvQvKsLsAvKvHsLvAvDs...
ATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVATLRVYLRKGKGGKRIARLIDAPHLPEGEAVFSITEKGIED
6TV3_2_k12
2
-6
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s802
P0DTC1
[NH0][Branch1][C][H][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][SH0][CH1][=CH1][Ring1][O]
CC(=O)N[C@H]1NC=CS1
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SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
5S1E_1_k12
0
-4.5
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1XFA_1_k12
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71748679
P47929
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4JVQ_1_k12
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676454
P93819
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NC(=S)Nc1ccccc1
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5PHF_2_k12
0
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s79
Q00441
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O=C(CSC1NN=NN1)c1c[nH]c2c1C=C(Br)CN2
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5SPY_1_k12
2
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6857724
P15034
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2GFX_1_k12
1
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8117
P9WIL5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GVALGATRVIYPAGQKQEQLAVTNNDENSTYLIQSWVENADGVKDGRFIVTPPLFAMKGKKENTLRILDATNNQLPQDRESLFWMNVKAIPSMDENTLQLAIISRIKLYYRPAKLALPPDQAAEKLRFRRSANSLTLINPTPYYLTVTELNAGTRVLENALVPPMGESTVKLPSGSNITYRTINDYGALTPKMTGVM
4DWH_1_k12
0
-3.2
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s420
Q9RR28
[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][=C...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
MdRdLeLeVeTeGlGcAqGaFvIlGnSvHvFlVvRvQcLvLvAvGcAvYqPvDlVdPdAqDqEaVyIeVyLeDySqLdTdYlAgGgNdRvAvNsLnAvPvVcDvApDpPpRrLyRhFyVhHnGdDaIlRlDdAlGvLvLlAlRvEvLcRaGpVhDqAeIyVeHyFdAdAaEdSdHdVlDvRvScIvAvGpAlSpVrFrTlEvTrNqVvQsGsTlQlTsLnLlQvCsAcVlDvArGvVhGqReVyVeHaVeSaTaNlQqVqYlGfSaIdDpSdGdSaWdTeEqSvSrPdLrEdPhNqStPsYnAsAvSsKnAvGnSsDlLv...
MRLLVTGGAGFIGSHFVRQLLAGAYPDVPADEVIVLDSLTYAGNRANLAPVDADPRLRFVHGDIRDAGLLARELRGVDAIVHFAAESHVDRSIAGASVFTETNVQGTQTLLQCAVDAGVGRVVHVSTNQVYGSIDSGSWTESSPLEPNSPYAASKAGSDLVARAYHRTYGLDVRITRCCNNYGPYQHPEKLIPLFVTNLLDGGTLPLYGDGANVREWVHTDDHCRGIALVLAGGRAGEIYHIGGGLELTNRELTGILLDSLGADWSSVRKVADRKGHDLRYSLDGGKIERELGYRPQVSFADGLARTVRWYRENRGWWEP...
1R6D_2_k12
1
-12.9
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444205
P31224
[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
GdDdKdIdCdLdGdHdHdAfVdSpNdGfTfKfVaNdTdLpTpEdRgGgVfEgVfVhNdAwTdEwTqVaEdReTdNfVdPqRaIaCqSqKaGpKwRfTeVdDeLlGvQqCaGaLlLlGcTlIpTqGpPfPpQsCcDpQvFaLvEfFdSfAtDqLeIyIeEyReRpEnGhSdDnVdCqYaPaGaKeFeVvNpEpEvAvLvRvQvIcLsRqEwSlGrGtIkDdKkEdTfMqGpFdTdYdSdGqIwRdTfNfGdTfTdSvAsCrRdRdSpGdStShFgYrAvEfMkKtWaLiLwShNpTaDfNqAdAaFfPdQwMdTkKdSkYg...
GDKICLGHHAVSNGTKVNTLTERGVEVVNATETVERTNVPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKETMGFTYSGIRTNGTTSACRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRKDPALIIWGIHHSGSTTEQTKLYGSGNKLITVGSSNYQQSFVPSPGARPQVNGQSGRIDFHWLILNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSEVQVDANCEGDCYHSGGTIISNLPFQNINSRAVGKCPRYVKQESLLLATGMKNVPEGLF...
4DJ7_1_k12
0
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s65
Q0P8H3
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753
P22756
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OCC(O)CO
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3C36_2_k12
0
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753
P80188
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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STSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLTSFLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCID
3CBC_1_k12
0
-2.8
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445395
P0DTC1
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
MdCaLaKwLdNdLdLpDnHfViFfArNhPqFeMeNaAdAaGpVaLqCaSaTdEpEvDsLvRvCqMsTlAvSfSnSgGrAeLyVeShKhSaCaTfSaAaPaRdDpGfNdPdEpPpRaYwMdAaFdPpLfGwSiIwNgSrMrGrLrPgNhLhGhFlDvFvYvLlKcYcAlSqDpLnHdDdYvSvKrKhPaLyFeLySeIySaGyLaSaVlEvErNlVlAvMsVlRlRvLcAlPvVsAcQvEpKrGvVyLaLyEeLyNeLqSqChPhNyVpPdGpKdPhQgVrAlYvDpFvEvArMvRlTvYsLqQvQsVnScLvAsYnGvLa...
MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W83_1_k12
1
-9.5
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s1081
P80366
[OH0][C@@H1][Branch2][Ring1][Ring1][CH2][OH0][CH1][Branch1][N][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring2][Ring1][#Branch2][OH0][CH3]
CCCCCCCNC(O)OC[C@@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@H]1O
TdRpFdTvEvEqYkQdLwFdEdEwLpGaKdGdApFqSwVtVwRtRwCiVaKrVvLvAvGrQaEiYwAiAkKtIkIgNqTpKvKpLdSpApRvDsHvQvKlLlEvRqElAlRvIlClRcLlLdKdHdPpNqIaVwRhLfHpDdSwIdSdEdEvGrHiHiYiLgItFtDhLdVaTeGqGaEfLlFlEvDvIcVvAvRvEvYaYaSdElAvDlAlSlHlCqIlQlQsIvLlEvAsVlLvHrCcHlQvMsGqVkVaHqRlNaLdKdPrEnNqLwLtLfArSdKvLpKpGpAgAhViKhLgAhDdFsGsLvAmIdEgVhEdGrEq...
TRFTEEYQLFEELGKGAFSVVRRCVKVLAGQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGHHYLIFDLVTGGELFEDIVAREYYSEADASHCIQQILEAVLHCHQMGVVHRNLKPENLLLASKLKGAAVKLADFGLAIEVEGEQQAWFGFAGTPGYLSPEVLRKDPYGKPVDLWACGVILYILLVGYPPFWDEDQHRLYKQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPSKRITAAEALKHPWISHRTRFTEEYQLFEELGKGAFSVVRRCVKVLAGQEYAAKIINTKKLSARDHQKLE...
7UJQ_1_k12
2
-6.7
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s42
Q92752
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NC1=C2NCN([C@@H]3O[C@@H](COP(O)O)[C@@H](O)[C@H]3O)C2NCN1
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QTAPEVLRQWQALAEEVREHQFRYYVRDAPIISDAEFDELLRRLEALEEQHPELRTPDSPTQLVGGAGFATDFEPVDHLERMLSLDNAFTADELAAWAGRIHAEVGDAAHYLCELKIDGVALSLVYREGRLTRASTRGDGRTGEDVTLNARTIADVPERLTPGDDYPVPEVLEVRGEVFFRLDDFQALNASLVEEGKAPFANPRNSAAGSLRQKDPAVTARRRLRMICHGLGHVEGFRPATLHQAYLALRAWGLPVSEHTTLATDLAGVRERIDYWGEHRHEVDHEIDGVVVKVDEVALQRRLGSTSRAPRWAIAYKYPP...
3SGI_1_k12
1
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176
Q9Y6W6
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7UMV_2_k12
0
-2.1
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174
Q6DTN4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
4Y8X_1_k12
0
-2.2
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8117
Q825I8
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4UBS_1_k12
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s225
P04191
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CCC=CC=CCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CC=CCC=CCCCCC
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5NCQ_1_k12
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753
Q9ST27
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7AB6_2_k12
0
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92843884
P21179
[C@H1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
NC[C@@H](CP(=O)(O)O)c1ccc(Cl)cc1
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SERRAVYIGALFPMSGGWPGGQACQPAVEMALEDVNSRRDILPDYELKLIHHDSKCDPGQATKYLYELLYNDPIKIILMPGCSSVSTLVAEAARMWNLIVLSYGSSSPALSNRQRFPTFFRTHPSATLHNPTRVKLFEKWGWKKIATIQQTTEVFTSTLDDLEERVKEAGIEITFRQSFFSDPAVPVKNLKRQDARIIVGLFYETEARKVFCEVYKERLFGKKYVWFLIGWYADNWFKIYDPSINCTVDEMTEAVEGHITTEIVMLNPANTRSISNMTSQEFVEKLTKRLKRHPEETGGFQEAPLAYDAIWALALALNKT...
4MRM_1_k12
2
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s11
P42330
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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3UFY_2_k12
1
-11.5
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8117
P00760
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MVKVMLLGDAITEITCWRPLVWEQITSAGLAGSVDFVGSMNDLQPNCSRPQGFDPDHEGHSGWQAYDIARNNIAGWVQNTKPDIVQFMLGTNDVNIGHRNADSIIGSYTIMLNAMRAANPRVKVIVDKIIPTSWSDATIEAVNTAIPGWVQQQTTAESPVVIADCSRAAGFTNDMLRDDGVHPNSKGDQFIAGQIGPKLIQLIKDVS
5B5L_1_k12
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Q57431
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7S1A_1_k12
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s663
P52333
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1YVJ_2_k12
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s927
P50120
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CC=Cc1cc2ccc(N(CC)CC)cc2oc1=O
TdRlDdFpNaGfTkWwEwMwEdSdNkEdNqFpElGvYlMlKvAlLlDvIfDdFdAvTvRsKvIvAvVvRvLwTtFwTiLwVgIwDdQdDdGqDqNwFiKwTiKwAiTdStTpFdLdNiYdDtVdDiFdTgVaGpVdEwFdDwEdYqTrKpSpLrDnNrRdHiVfKtAwLhVwTyWdEdGdDsVkLiVwCiVdQtKhGdEdKwEpNpRaGtWwKiKwWhIdEdGpDqKkLiYwLiEwLgTdCtGhDpQdViCmRiQiViFtKhKgKd
TRDFNGTWEMESNENFEGYMKALDIDFATRKIAVRLTFTLVIDQDGDNFKTKATSTFLNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGEKENRGWKKWIEGDKLYLELTCGDQVCRQVFKKK
8D6N_3_k12
1
-8.4
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s685
P59594
[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][=C...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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HMAQREVSDQPITLTQDDVILVTGGTGLFGKAVEHIVKKEQIKGKWVFLGSKDGDLRDADACKQPFEKYRPTYVIHLAAFVGGLFKNMNFKVSFWLDNVNMNNNILTCCYDFGVKKTISCLSTCVFPDKIEYPITEEKLHEGPPHFSNNAYAYAKRMLDMLGRWYNEKAVNEGKSCLFTSVIPTNLFGPHDNFNVEAGHVLPGLMHKCYKAQQNGTDFVVFGSGKPLRQFLYSHDAARMLLWTMFNYQSEEPIMLCVSEEDEKSIGQVAQTIKDAFNFTGNMVFDTSKADGQYKKTSSNAKFLRLNPTFQYTPFEQAIKE...
6AQZ_1_k12
1
-10.7
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s180
P80147
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][Branch1][CH2][NH0][Branch1][C][H][CH1][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][SH0][CH2][Ring1][=Branch2][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][=N...
CC1NC=C(COP(=O)(O)O)C(CNC2CS[C@H](C(=O)O)C2)=C1O
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FDYDGPLMKTEVPGPRSRELMKQLNIIQNAEAVHFFCNYEESRGNYLVDVDGNRMLDLYSQISSIPIGYSHPALVKLVQQPQNVSTFINRPALGILPPENFVEKLRESLLSVAPKGMSQLITMACGSCSNENAFKTIFMWYRSKERGESAFSKEELETCMINQAPGCPDYSILSFMGAFHGRTMGCLATTHSKAIHKIDIPSFDWPIAPFPRLKYPLEEFVKENQQEEARCLEEVEDLIVKYRKKKKTVAGIIVEPIQSEGGDNHASDDFFRKLRDISRKHGCAFLVDEVQTGGGSTGKFWAHEHWGLDDPADVMTFSKK...
4Y0I_2_k12
1
-9.1
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753
Q92835
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdKdEdKdNaAqAlEqIvRlQvQvFfAfMdTdAaGdSqPpIwIaVfNdDpKlLfEdRfYaAaEpVcRlTaAlFlTrHpPpTvSqFqFwKfPaNaYpKvGrEdViKdPgWlFlLvSlAlYvDvEvKlVvRvQcIlEvNvGqEaNqGwPfKpMhKhAhKpNgVsGvElAsRvAvGlRvAvLlElAvAvGlWqTvLqDpIaNpYpGwNvIaYaPdNcRdFdFlMfLnWqSdGcEcTpMpTpNvTcQvLvWcAvPvVvGcLlDlRpRdPaPfDpTdTqDdPqVlEvLvTlNlYvVlKvFvAlAlRvMvAlGqAfDlLdVkGfVk...
AKEKNAAEIRQQFAMTAGSPIIVNDKLERYAEVRTAFTHPTSFFKPNYKGEVKPWFLSAYDEKVRQIENGENGPKMKAKNVGEARAGRALEAAGWTLDINYGNIYPNRFFMLWSGETMTNTQLWAPVGLDRRPPDTTDPVELTNYVKFAARMAGADLVGVARLNRNWVYSEAVTIPADVPYEQSLHKEIEKPIVFKDVPLPIETDDELIIPNTCENVIVAGIAMNREMMQTAPNSMACATTAFCYSRMCMFDMWLCQFIRYMGYYAIPSCNGVGQSVAFAVEAGLGQASRMGACITPEFGPNVRLTKVFTNMPLVPDKPI...
5M8U_1_k12
0
-2.9
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s970
Q04609
[OH0][=CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][#Branch1][CH3][CH2][CH2][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1]
CC1=CCNC=C1NC(=O)CCc1cccc(Cl)c1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLaNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQaArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrShPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GEV_2_k12
1
-7.3
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8117
B2TJ88
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
MdSdNpMvQvLvDvTlLlRvRvIlVlQvEvIlNvSpSdVdSaLlHlDvSnLqDaIsMvVqNvQsVlAcDvAvMvKvVfDqVkCkSwIkYwLfLqDdEpRvNvQqRwYtLaLtMaAySmKdGnLpNdPpEvSrVhGrHpVwSiLgQhLcScEaGaLpVqGnLvVcGqQvRvEvEaIwVdNwLfElNaAcSvKvHvEpRvFrArYrLdPtGpEdEaIdYfNgStFwLiGkVhPfVqMaYdRpRnKhVtMgGiViLmViVtQtNhKrQhPrQhDdFdSdEpAvAsEvSvFsLvVnTvLsCsApQsLvSsGvVsIsAvHvAcHv...
MSNMQLDTLRRIVQEINSSVSLHDSLDIMVNQVADAMKVDVCSIYLLDERNQRYLLMASKGLNPESVGHVSLQLSEGLVGLVGQREEIVNLENASKHERFAYLPGEEIYNSFLGVPVMYRRKVMGVLVVQNKQPQDFSEAAESFLVTLCAQLSGVIAHAHAVGNID
3CI6_3_k12
0
-2.9
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177
O96935
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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1AH0_1_k12
0
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16331291
P18484
[CH1][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring1][C][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][O][NH0][Ring2][Ring1][C][H]
Nc1cc2c(cc1O)Nc1ccccc1N2
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ARIVERPAFSVVGMEYFGSPGDTIGQLWERFIPREHEIAGKHDPEVSYGICAQQPNGEFHYVAGFEVQEGWPVPEGMVRFQVPAQKYAVFTHKGTAPQIAESFQAIYSHLLAERGLEPKAGVDFEYYDQRFRGPLDPNSQVDLYIPIYRIVERPAFSVVGMEYFGSAPGDTIGQLWERFIPREHEIAGKHDPEVSYGICAQQPNGEFHYVAGFEVQEGWPVPEGMVRFQVPAQKYAVFTHKGTAPQIAESFQAIYSHLLAERGLEPKAGVDFEYYDQRFRGPLDPNSQVDLYIPIY
5XBI_2_k12
1
-8.8
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753
Q9UKK9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1MPG_1_k12
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GVTLFVALYDYEARTEDDLSFHKGEKFQIVNNTEGDWWEARSLTTGETGYIPSNYVAPVD
7A2U_1_k12
0
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529893
Q9BYJ9
[CH1][=CH0][Branch1][=Branch1][CH2][CH2][CH2][OH0][H][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][#C][OH0][CH3]
COc1cc(CCCO)cc(OC)c1O
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HSSDEEANLFAMQLASAAVLPMALKAAIELDVLEIMAKSVPPSGYISPAEIAAQLPTTNPEAPVMLDRVLRLLASYSVVTYTLRELPSGKVERLYGLAPVCKFLTKNEDGVSLAPFLLLATDKVLLEPWFYLKDAILEGGIPFNKAYGMNIWDYFGTDHRINKVFNKGMSSNSTITMKKILEMYNGFEGLTTIVDVGGGTGAVASMIVAKYPSINAINFDLPHVIQDAPAFSGVEHLGGDMFDGVPKGDAIFIKWICHDWSDEHCLKLLKNCYAALPDHGKVIVAEYILPPSPDPSIATKVVIHTDALMLAYNPGGKERT...
5CVU_2_k12
2
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965
Q92793
[CH2][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)O
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EFEGRWRVIPHDVLPDWLKDNDFLLHGHRPPMPSFRACFKSIFRIHTETGNIWTHLLGCVFFLCLGIFYMFRPNISFVAPLQEKVVFGLFFLGAILCLSFSWLFHTVYCHSEGVSRLFSKLDYSGIALLIMGSFVPWLYYSFYCNPQPCFIYLIVICVLGIAAIIVSQWDMFATPQYRGVRAGVFLGLGLSGIIPTLHYVISEGFLKAATIGQIGWLMLMASLYITGAALYAARIPERFFPGKCDIWFHSHQLFHIFVVAGAFVHFHGVSNLQEFRFMIGGGC
6YXF_2_k12
1
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447053
P06276
[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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DIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVN...
7QHD_3_k12
0
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6503
P06239
[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
GdAaMpAaPaSaYeRaVeKdRqMdDlIlAlKpNdDpEfEqCeVeVeNaAlAaNaPqRqGlLdPcGdDdGdVsCsKvAsVcYcKvKsWqPvEvSqFsKdNvSqAhThPdVqGlTaAwKdTwVrMdCsGpTnYhPiVyIiHyAfVyGqPaNqFcSlNpYdTpEpSvEvGrDlRvEsLlAlAsAsYlRlEnVvAlKvEvVcTvRvLvGvVtNqSaVyAeIyPeLqLhScTqGdVnYsSvGsGpKdDhRcLlTvQsSsLvNvHsLnFcTvArMpDvSpTpDnAhDhVyVyIyYyCdRnDdKpEvWsEnKvKvIvSvEcAvIrQv...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRTPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQM...
7H90_3_k12
0
-4.2
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753
Q04771
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TPEVGELIEKVRKAHQETFPALCQLGKYTTNNSSEQRVSLDIDLWDKFSELSTKCIIKTVEFAKQLPGFTTLTIADQITLLKAACLDILILRICTRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFANQLLPLEMDDAETGLLSAICLICGDRQDLEQPDRVDMLQEPLLEALKVYVRKRRPSRPHMFPKMLMKITDLRSISAKGAERVITLKME
3KMZ_1_k12
0
-3.4
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174
P0ABQ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5WN3_1_k12
0
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5288834
P00396
[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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5N3C_1_k12
0
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78432
Q8PWY1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)CO
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2PPD_2_k12
0
-4
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444205
P60016
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4AVS_1_k12
2
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42556023
Q9Z2X8
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NC[C@@H]1OCCc2sccc21
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7OF9_1_k12
0
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22419383
P15121
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c1ccc(C2NCCN2)cc1
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GTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRSARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPAGMSAKMLGGVFKIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFPPDESIDLYQVIHKM
6T04_1_k12
2
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8200
P18771
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4ZKA_2_k12
0
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s310
A0A0H3C605
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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1O96_1_k12
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90655273
P0C186
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OS(O)(O)CCN1CCOCC1
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4QLV_1_k12
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753
Q9IAC6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FNE_1_k12
0
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s452
P50362
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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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KKIRVAINGFGRIGRNFLRCWHGRQNTLLDVVAINDSGGVKQASHLLKYDSTLGTFAADVKIVDDSHISVDGKQIKIVSSRDPLQLPWKEMNIDLVIEGTGVFIDKVGAGKHIQAGASKVLITAPAKDKDIPTFVVGVNEGDYKHEYPIISNASCTTNCLAPFVKVLEQKFGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTTTGAAKAVSLVLPSLKGKLNGIALRVPTPTVSVVDLVVQVEKKTFAEEVNAAFREAANGPMKGVLHVEDAPLVSIDFKCTDQSTSIDASLTMVMGDDMVKVVAWYDNEW...
7ZQ3_1_k12
1
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130215601
P16094
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][H]
NC1=C2NCNC2NCN1
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3U6Z_2_k12
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31289
P03366
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Q22000
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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Q9Y233
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OCC(O)CO
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEEQGLMQFT...
5SH8_1_k12
0
-3.2
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s634
Q60967
[C@H1][Branch1][Ring2][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][O][NH0][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch1][N][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][FH0][=CH1][Ring1][#Branch1][=CH1][Ring1][=C][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring2][Ring1][SH0][CH2][C@H1][Branch1...
OC[C@@H]1O[C@@H](SC[C@H](O)CN2C=C(c3cccc(F)c3)NN2)[C@H](O)[C@@H](N2C=C(c3cccc(F)c3)NN2)[C@H]1O
PdLdIdVpPfYdNkLdPwLaPaGqGfVdVdPaRqMkLkIkTkIwLkGwTwVfKaPqNpAwNaRkIkAwLkDfFqQdRlGvNpDkVtAfFkHiFwNmPwRgFcNcEdNpNhRaRtVkIiVwCiNwTiKaLdDpNnNrWtGdRdEiEdRiQfSrVdFdPdFhEdShGgKgPmFkKmIwQmVwLgVdEhPqDfHwFtKwViAdViNpDpAhHtLgLdQtYgNgHgRpVpKnKpLrNsEsIrStKmLmGtIiShGtDrIiDgLtTdSdAiSdYmTdMgId
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
6RHL_1_k12
1
-7.5
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s623
P23141
[CH2][Branch1][=N][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OS(O)(O)CCCNC1CCCCC1
TdTkFfKwIeEwSeRkIeHwGeNdLaNaGpEhKiFwEiLkVtGwGtGwViGaEaEaGfRkLtEkIiEkMiKfTiKpDpKdPfLaAqFwSaPpFqLvLcSpTvCvMrFaYqHqFrAyShFePdKpGlTaKdNsIqYqLvHvAlAlTvNpGqGhYkTkNkTwRkKwEkIaYwEpDqGgGkIiLkEiVkNiFwRdYwTdYdEdFvNrKyIiIyGiDyVmEyCiIyGiHyGdFaPdScQpSdPcIgFnKvDvTfIfVdKaSwCaPkTwVkDkLkMwLaPqMdSpGqNqIkIiAkSiSwYtAkRtAwFtQaLgKnDvGrShFiYt...
TTFKIESRIHGNLNGEKFELVGGGVGEEGRLEIEMKTKDKPLAFSPFLLSTCMFYHFASFPKGTKNIYLHAATNGGYTNTRKEIYEDGGILEVNFRYTYEFNKIIGDVECIGHGFPSQSPIFKDTIVKSCPTVDLMLPMSGNIIASSYARAFQLKDGSFYTAEVKNNIDFKNPIHESFSKSGPMFTHRRVEETHTKENLAMVEYQQVFNSAPRD
2DD9_1_k12
0
-4.6
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447053
O00214
[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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SLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSVKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFS
3AP9_2_k12
0
-4.7
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54294271
P29274
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
AdPpPpIvMvGvSlSvVvYlIlTvVlElLlAvIlAlVvLlAlIqLvGlNlVvLlVlCvWvAlVcWvLpNdSpNvLcQdNdVlTlNvYvFlVvVnSqLlAsAvAlDsInLcVcGsVvLqAlIsPvFlAvIsTvIlSvTvGlFdCkAdAqClHlGvClLlFcIsAlCqFpVnLqVlLsAlQlSlSnIlFlSsLlLlAvInAlIvDlRlYlIcAcIlApIpPvLvRcYsNdGvLpVdThGpTvRvAsAvGvIsIsAvIvCsWsVvLvSsFcAcIlGsLsTvPlMsLvGpWqNwNqClGvQpPaKpEvGvKqAcHvSvQvGvCh...
APPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRSADLEDNWETLNDNLKVIEKADNAA...
6ZDR_2_k12
0
-4.9
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176
Q04957
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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GMKRPGAIPTVQIDNERVKVTEWRFPPGGETGWHRHSMDYVVVPMTTGPLLLETPEGSVTSQLTRGVSYTRPEGVEHNVINPSDTEFVFVEIEIKA
2FQP_2_k12
0
-2.9
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753
P19491
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITYVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
5O9A_2_k12
0
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18609349
P63820
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2CGY_1_k12
2
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5288834
O26884
[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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3ZBG_1_k12
0
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174
J9VS02
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3PZW_1_k12
0
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174
P10253
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4OF9_1_k12
0
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985
O15151
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)O
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RENALLSSSLWVNVALAGIAILVFVYMGRTIRPGRPRLIWGATLMIPLVSISSYLGLLSGLTVGMIEMPAGHALAGEMVRSQWGRYLTWALSTPMILLALGLLADVDLGSLFTVIAADIGMCVTGLAAAMTTSALLFRWAFYAISCAFFVVVLSALVTDWAASASSAGTAEIFDTLRVLTVVLWLGYPIVWAVGVEGLALVQSVGATSWAYSVLDVFAKYVFAFILLRWVANNERTVAV
1E12_3_k12
0
-4.1
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s641
P04048
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3385
P12758
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78225628
Q4FRH9
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4ZQG_2_k12
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C6CBG9
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753
B6ZK72
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3RGA_6_k12
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s632
P02766
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6TI9_2_k12
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10060073
C3YWU0
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][NH0][Branch1][C][CH3][C@@H1][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][C@@H1][Ring1][P][OH0][H]
COc1ccc([C@H]2[C@H](O)[C@@H](O)[C@H](C)N2C)cc1
EdIdPdLfKdYlGaAaTdNdEdGfKaRdQdDdPpAlMsQlKlFvRqDlNlRqLeGeAaFeIeHdWeGdLlYlAlIvPcGqGqEdWdNpGhKdVrYhGpGaAaAsEvWcLvKcSvWvAvKvVpPqAlDvErWsLlKvLsMlDqQvWqNaPqTqKpFaDdAlKlKvWvAlKvMlAcKvElMlGsThKqYaVyKeIyTeTqKaHaHlEsGgFaCgLlWaPdSdKpYlTdKnYrTyVcAcNpThPvYnKnRdDnIrLvGvEsLnVlKvAnYnNvDvEvGnIhDaVyHaFyYeFySeVlMnDhWsSnNqPvDlYdRdYlDaIqKd...
EIPLKYGATNEGKRQDPAMQKFRDNRLGAFIHWGLYAIPGGEWNGKVYGGAAEWLKSWAKVPADEWLKLMDQWNPTKFDAKKWAKMAKEMGTKYVKITTKHHEGFCLWPSKYTKYTVANTPYKRDILGELVKAYNDEGIDVHFYFSVMDWSNPDYRYDIKSKEDSIAFSRFLEFTDNQLKELATRYPTVKDFWFDGTWDASVKKNGWWTAHAEQMLKELVPGVAINSRLRADDKGKRHFDSNGRLMGDYESGYERRLPDPVKDLKVTQWDWEACMTIPENQWGYHKDWSLSYVKTPIEVIDRIVHAVSMGGNMVVNFGPQ...
4JFS_1_k12
2
-6.8
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s680
Q980A5
[OH0][=CH0][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][#C][CH2][CH2][NH0][Branch1][C][H][CH2][C@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][CH0][=CH0][Branch1][P][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][CH3][H][NH0][Ring1][=Branch2][H][CH1][=CH0][Ring2][Ring1][Branch2][Ring2][Ring...
CNC1Nc2cc3c(c(CCNCC4CCCC4)c2N1)NCNC3=O
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RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLTKQSEEGVTFKSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAG...
3SM0_2_k12
1
-10.4
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s579
P02945
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2IKG_2_k12
1
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s139
O31581
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8UE9_1_k12
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176
B8XA40
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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SHKIRVGDALLGRLIDGIGRPMESNIVAPYLPFERSLYAEPPDPLLRQVIDQPFILGVRAIDGLLTCGIGQRIGIFAGSGVGKSTLLGMICNGASADIIVLALIGERGREVNEFLALLPQSTLSKCVLVVTTSDRPALERMKAAFTATTIAEYFRDQGKNVLLMMDSVTRYARAARDVGLASGEPDVRGGFPPSVFSSLPKLLERAGPAPKGSITAIYTVLLESDNVNDPIGDEVRSILDGHIVLTRELAEENHFPAIDIGLSASRVMHNVVTSEHLRAAAECKKLIATYKNPELLIRIGEYTMGQDPEADKAIKNRKLI...
2OBL_1_k12
0
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P59807
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4W5K_3_k12
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445184
P12821
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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753
O57947
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4LC3_3_k12
0
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A4U7A6
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3LV3_1_k12
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174
Q5R4M0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5G4A_2_k12
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49795069
Q9Y6E0
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PQADYSGEIAELYDLVHQGKGKDYHREAADLAALVRRHSPKAASLLDVACGTGMHLRHLADSFGTVEGLELSADMLAIARRRNPDAVLHHGDMRDFSLGRRFSAVTCMFSSIGHLAGQAELDAALERFAAHVLPDGVVVVEPWWFPENFTPGYVAAGTVEAGGTTVTRVSHSSREGEATRIEVHYLVAGPDRGITHHEESHRITLFTREQYERAFTAAGLSVEFMPGGPSGRGLFTGLPGA
3PFG_1_k12
1
-9.5
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8900
Q32ZE1
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
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RPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIF
7VSO_1_k12
0
-3.2
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702
P15379
[OH0][Branch1][C][H][CH2][CH3]
CCO
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IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTFAAIPAFHPGELNVYSAPGDVADVSRALRLTGR...
4DDH_4_k12
0
-2.8
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679
P06276
[OH0][=S@@][Branch1][C][CH3][CH3]
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176
P0CK92
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3FRW_1_k12
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162884050
Q8DIQ1
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8GN2_3_k12
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s643
P00431
[CH0][Branch2][Ring1][Ring1][CH0][=CH1][SH0][C@H1][Branch1][=Branch2][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH3][NH0][Ring1][O][H][=CH1][CH1][=CH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring2][Ring1][N]
CC(C)CCC[C@@H]1NC(c2ccc(C(=O)NCCC(F)(F)F)cc2)=CS1
RdElLvAqIlLlAvTqAlElNvLvLlEvDpRdPaLlAvDpIaSaVcDcDsLsAqKvGsAsGvIhShRsPvTvFsYcFvYnFpPvSgKsEvAvVsLlLvTvLnLlDvRvVlVlNvQqAlDvMvAlLlQvTvLcAvEvNvPpAdDdTdDdRpElNvMsWvRlTsGnIlNvVsFvFlEvTsFcGlSvHrKlAsVsTlRvAnGlQvAvAcRcAvTpSdVpEsVsAvEvLsWvSvTvFsMlQvKvWqIlAvYvTqAlAvVvIlDvAvEcRvDvRvGpAqAfPpRpTdLdPnAsHsEvLvAsTsAvLlNsLvMvNsEsRvTqLsFn...
RELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
6HO4_1_k12
1
-11.1
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s735
Q9UBC3
[CH0][=Branch1][C][=OH0][CH2][C@@H1][Branch2][Ring1][=Branch2][NH0][CH2][CH2][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][C@H1][NH0][Branch1][C][H][CH1][=CH1][SH0][Ring1][=Branch1][CH2][CH2][Ring1][=C][CH2][NH0][Ring2][Ring1][Ring2][CH0][=CH1][CH0][Branch1][#Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][ClH0...
O=C([C@H]1NC=CS1)N1CCN([C@@H]2CC(=O)N(c3cccc(-c4ccccc4Cl)c3)C2)CC1
PdRdRfTfPpQvSrIhPdYcQvDvLaPdHwLdVaNdApDvGrQwYiLwFgCkRdYkWdAaPaTpGdTqPaKlAaLeIeFeVeSfHeGdAaGqEaHwSdGvRvYcEvEvLlArRvMlLvMvGvLlDrLyLiVyFmAyHiDgHfVdGqHfGfQrSiEhGdEpRhMlVaVdSpDaFlHcVsFrVlRrDvVvLvQvHvVvDvSvMvQcKvDvYvPpGpLhPaVyFeLyLeGyHaSaMcGsGlAlIsArIlLlTnAcAlEvRvPpGpHrFhAqGeMyVeLyIaSlPyLqVqLdAwNqPvEvSlAlTvTvFlKvVvLqAlAcKcVc...
PRRTPQSIPYQDLPHLVNADGQYLFCRYWAPTGTPKALIFVSHGAGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESATTFKVLAAKVLNSVLPNLSSGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTA
5ZUN_3_k12
1
-13.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
s585
P83221
[C@@H1][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH2][CH2][C@H1][SH0][CH2][CH2][C@H1][Ring2][Ring1][C][Ring1][Branch1]
COc1ccc([C@@H]2NCC[C@H]3SCC[C@@H]32)cc1
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SMTSHSWLCDGRLLCLHDPSNKNNWKIFRECWKQGQPVLVSGVHKKLKSELWKPEAFSQEFGDQDVDLVNCRNCAIISDVKVRDFWDGFEIICKRLRSEDGQPMVLKLKDWPPGEDFRDMMPTRFEDLMENLPLPEYTKRDGRLNLASRLPSYFVRPDLGPKMYNAYGLITAEDRRVGTTNLHLDVSDAVNVMVYVGIPIGEGAHDEEVLKTIDEGDADEVTKERIHDHKEKPGALWHIYAAKDAEKIRELLRKVGEEQGQENPPDHDPIHDQSWYLDQTLRKRLYEEYGVQGWAIVQFLGDAVFIPAGAPHQVHNLYSC...
5RAP_1_k12
0
-4.4
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174
P9WIY1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5ZRO_1_k12
0
-2.2
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15719
Q3Z3X3
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][Branch1][#Branch1][CH2][CH0][Branch1][C][OH1][=OH0][=CH1][CH1][=CH1][Ring1][N]
COc1cccc(CC(=O)O)c1
MdNaTwVaPwFeTpSfAaPqIfEwVkTwIkGdIkDaQlYdSiFdNtVdKhEhNrQrPlFaHtGtIeKgDaIdPdIaGdHfVkHiVkIiHwFiQaHgApDvNhSnSpMkRiYkGiYkWiFaDhCvRvMvGaNhFkYyIwQyYaDdPpKvDvGgLgYiKdMiMdEgEdRpDdGvAvKvFsEvNvIvVvHvNvFcKvEvRvQvMrMyVhSyYpPdKdIdDpEvDdDcTlWvYcNlLlTqEvFlVaQdMqDvKvIqRcKvIqVqRpKdDpEvNdQsFmShYmVdDaSqSpMaTeTaVpQvEvNvEvLcSpDdPpAnHrShLgNd...
MNTVPFTSAPIEVTIGIDQYSFNVKENQPFHGIKDIPIGHVHVIHFQHADNSSMRYGYWFDCRMGNFYIQYDPKDGLYKMMEERDGAKFENIVHNFKERQMMVSYPKIDEDDTWYNLTEFVQMDKIRKIVRKDENQFSYVDSSMTTVQENELSDPAHSLNYTVINFKSREAIRPGHEMEDFLDKSYYLNTVMLQGIFKNSSNYFGELQFAFLNAMFFGNYGSSLQWHAMIELICSSATVPKHMLDKLDEILYYQIKTLPEQYSDILLNERVWNICLYSSFQKNSLHNTEKIMENKYPELL
5ST8_1_k12
2
-6.4
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8141
O88427
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
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SHMSRKIRDLIESKRFQNVITAIIVLNGAVLGLLTDTTLSASSQNLLERVDQLCLTIFIVEISLKIYAYGVRGFFRSGWNLFDFVIVAIALMPAQGSLSVLRTFRIFRVMRLVSVIPTMRRVVQGMLLALPGVGSVAALLTVVFYIAAVMATNLYGATFPEWFGDLSKSLYTLFQVMTLESWSMGIVRPVMNVHPNAWVFFIPFIMLTTLTVLNLFIGIIVDAMAITKEQEEEAKTGHHQEPISQTLLHLGDRLDRIEKQLAQNNEL
6SX5_2_k12
0
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174
P01899
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5I5Y_1_k12
0
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