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
647991
Q04957
[NH0][Branch1][Ring1][CH2][CH3][CH0][=Branch1][#Branch1][=CH1][CH0][Branch1][C][CH3][=OH0][SH0][CH0][=CH0][Ring1][O][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2]
CCN1C(=CC(C)=O)Sc2ccc(OC)cc21
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MHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNVDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGLSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILFVQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVEHERLFDLIQKMLEYDPAKRI...
6YTE_1_k12
1
-8.2
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s613
P49888
[CH1][=CH0][Branch1][=C][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][CH3][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][Branch2][Ring1][#Branch2][OH0][C@][Branch1][C][CH3][C@H1][C@H1][Branch1][=C][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][CH2][CH2][Ring1][=Branch2][CH2][Ring1][N][=CH0][NH0][Ring2][...
CCC(=O)N1CC[C@@H]2[C@H]1C[C@]2(C)OC1=C2C=CNN2C=C(C2=CNN(C)C2)N1
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WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDE
8TU5_1_k12
1
-8.5
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s544
P15379
[CH3][C@H1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH0][Ring1][Branch2][CH2][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
CC1=C(CNC2CCCCC2)[C@@H](C)NN1
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5SBU_2_k12
2
-5.9
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6TDG_1_k12
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P0DTC2
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4UPM_2_k12
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1567
P00720
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
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4I7P_1_k12
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4DDK_3_k12
0
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243
Q46E80
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
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5J31_1_k12
0
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6503
Q6B0I6
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NC(CO)(CO)CO
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4LLC_2_k12
0
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174
P0CI79
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AQNPNCNIMIFHPTKEEFNDFDKYIAYMESQGAHRAGLAKIIPPKEWKARETYDNISEILIATPLQQVASGRAGVFTQYHKKKKAMTVGEYRHLANSKKYQTPPHQNFEDLERKYWKNRIYNSPIYGADISGSLFDENTKQWNLGHLGTIQDLLEKECGVVIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHLGEPKTWYVVPPEHGQRLERLARELFPGSSRGCGAFLRHKVALISPTVLKENGIPFNRITQEAGEFMVTFPYGYHAGFNHGFNCAEAINFATPRWIDYGKMASQCSCGEARVTFSMDAFVRILQP...
5PNB_1_k12
0
-3.4
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753
P07872
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GTFLNLTKPLCEVSSWHILSKDNAIRIGEDAHILVTREPYLSCDPQGCRMFALSQGTTLRGRHANGTIHDRSPFRALISWEMGQAPSPYNVRVECIGWSSTSCHDGISRMSICMSGPNNNASAVVWYGGRPVTEIPSWAGNILRTQESECVCHKGICPVVMTDGPANNRAATKIIYFKEGKIQKIEELAGNAQHIEECSCYGAVGVIKCVCRDNWKGANRPVITIDPEMMTHTSKYLCSKILTDTSRPNDPTNGNCDAPITGGSPDPGVKGFAFLDGENSWLGRTISKDSRSGYEMLKVPNAETDTQSGPISHQVIVNNQ...
4QN4_5_k12
0
-3.6
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s122
O96013
[NH0][Branch2][Branch1][=N][CH0][Branch2][Branch1][Branch2][NH0][CH2][CH0][=CH0][Branch2][Ring1][=N][NH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][#Branch2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][Ring1][=N][H][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1]...
CN1CCN(C(=O)N2CC3=C(NC(=O)c4cccc(Oc5ccccc5)c4)NNC3C2(C)C)[C@@H](Cc2ccccc2)C1
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MSHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVAVKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLEGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILLTHDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDIWSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFLDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNRTR
4APP_2_k12
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79025
P13491
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6RNP_2_k12
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584234
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HMSELSEIDSVAGVTIYSVDGEPKSFVYKAGFAIDADGAPNAYAPNNGGTDFTANGGDDQGGDWWGGPVDAEGYPIKQKIFDPFPGYYVSATAHFNPAYSEDSPYRYIDSNSIPFIVLPGNHSNGAKLGDVALVYNEKTGDNCYAIYGDVGPSSKIGQGSVRLAQALKIDDNPKAGGTESRIVVTLVFPGSVGKWETPKRWFSHANQLTKAWGGLSRLKTLSDQL
7TVP_2_k12
0
-2.7
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s602
P50033
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH1][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][P]
CC1NC=C(COP(=O)(O)O)C(C)C1=O
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2W7D_2_k12
2
-5.7
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174
P00509
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GTFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVKKAEQYLLENETTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSNDALRAIWEQELTDMRQRIQ...
4F5M_1_k12
0
-2.5
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O94923
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6I01_4_k12
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62551
P17612
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107729
P0AEE7
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8FXT_3_k12
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753
P12497
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1K5N_1_k12
0
-3
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753
P21589
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PWELTILHTNDVHSRLEQTSEDSSKCVDASRCMGGVARLFTKVQQIRRAEPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVEGLIEPLLKEAKFPILSANISASGPLASQISGLYLPYKVLPVGDEVVGIVGYTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLDSSIPEDPSIKADINKWRIKLDDYSTQELGKTIVY...
4H1Y_2_k12
0
-2
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GFW_1_k12
0
-2.1
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s625
P22756
[NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=OH0][CH2][Ring1][N]
CN(C)C(=O)C1=CNNC1
YdDpIlQpAvWlKlKvQlCvEvEvLlLlNvLvIlFvQvCdEpDlSqEvPcFqRaQdPwVhDdLcLvEvYvPvDcYlRcDvIfIdDvTdPtMaDgFsAvTvVlRnEvTcLsEvAvGvNnYdEnSaPvMvEvLsCvKvDrVlRvLsInFlSvNsSlKvArYpTdPpSdKcRpSdRpInYnSvMsSsLvRvLsSvAvFsFsEcEvHrIcSvSvVsLrSvDvYnKvSvAvLvRvFvHvKvRd
YDIQAWKKQCEELLNLIFQCEDSEPFRQPVDLLEYPDYRDIIDTPMDFATVRETLEAGNYESPMELCKDVRLIFSNSKAYTPSKRSRIYSMSLRLSAFFEEHISSVLSDYKSALRFHKR
5RK9_1_k12
2
-5.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
174
Q21FJ0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdGaFdRdKqMdAaFpPdScGpKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDcMqLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgArGpNpVdQtLwRrVfIdGdHwSdMaQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPwKqYaKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFfNdIpDvCrVtShFtChYwMt...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
8R16_1_k12
0
-2
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444205
P26664
[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
NdRqTaAaLaNqCaNdDqSpLvNpTpGcWlLvAvGcLvFvYvHpHpKpFdDdSpSpGdCdPpPfRaPfCdGaIkVdPqAsKnTwVfChGgPfVkYwCfFpTlPpSnPiVdVtVfGgTwTaDqRpAvGrAhPgAdYrNdWnGsEpNdDsTsDiViFtVgLdNgNwTdRqPpPvLpGiNdWgFaGkCiTwWtMaNtShTnGqFaTiKhAmCfGgAdPdPaCdEvArTaYcSlRvCgGnSgGtPqWcIgTdPpRfCwLgVfDdYdPpYcRcLcWsHrYvPvCnTlIpNvYfTdVkFdKwIdRwMdYdVnGpGhVdEiHdRtLg...
NRTALNCNDSLNTGWLAGLFYHHKFDSSGCPPRPCGIVPAKTVCGPVYCFTPSPVVVGTTDRAGAPAYNWGENDTDVFVLNNTRPPLGNWFGCTWMNSTGFTKACGAPPCEATYSRCGSGPWITPRCLVDYPYRLWHYPCTINYTVFKIRMYVGGVEHRLEAACN
6MEK_1_k12
0
-3.5
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s591
O05389
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[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5MGZ_2_k12
0
-3.2
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8200
P25926
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3TE1_2_k12
0
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753
P76079
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3PVR_1_k12
0
-3.8
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23727977
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P00720
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P22509
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s559
Q7Z8P9
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COC(=O)C1NC(=O)Nc2ccccc21
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6W8Z_1_k12
1
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243
O97776
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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6FN9_2_k12
0
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87203
P56470
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O=C1Nc2ccc(Cl)cc2C1=O
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5PHL_2_k12
0
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439655
P09960
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3H35_2_k12
0
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753
P28720
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7A0B_1_k12
0
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177
P15454
[CH1][=Branch1][C][=OH0][CH3]
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1GKY_1_k12
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753
B2VH50
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5C5Y_2_k12
0
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679
P0A2K1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QGY_1_k12
0
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174
P12497
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4OVL_3_k12
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s599
P0A953
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2NCN1
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1GLF_2_k12
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8117
Q8WVM0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6AAX_2_k12
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174
P77467
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GSMNGISVEHDGAVLRIRLDRPEKLNAVDTPMLEELSVHIRDAEADESVRAVLLTGAGRAFCSGGDLDTAGAADAANRVVRAITSLPKPVIAGVHGAAVGFGCSLALACDLVVAAPASYFQLAFTRVGLMPDGGASALLPLLIGRARTSRMAMTAEKISAATAFEWGMISHITSADEYESVLTDVLRSVSGGPTLAFGWTKRALAAATLAELEPVQAIEAEGQLALVETADFREGARAFRERRTPNFRGH
3P5M_1_k12
0
-2.7
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753
P05413
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdNdKdKlTvKcLlIqHpGfGfHdTaTaDdDpYvTpGrArVnTgThPdIqYpQqTdSaTaYdLdQaDpDdIvGpDhLdRpQvGpYtEgYgSvRlTlApNdPrTlRqSnSrVlEqSrVsIqAcTrLlElNvGaKdHtGkFaAkFfSqSaGaVvAvAvIvSvAlVlVvMvLvLdDaKaGqDaHeIeIeLeNaSqDqVaYaGlGsTsYvRcAcLvTpKpVpFcTvRvFrGrIyEhVyDdFhVfDhTqTlHpTvDvSrIvVvQvApIdRdPpTrTyKaMaLyFeIyEeTaPlShNpPpLqLrRrVgThDqIlKlKvSvAlEvIv...
SNKKTKLIHGGHTTDDYTGAVTTPIYQTSTYLQDDIGDLRQGYEYSRTANPTRSSVESVIATLENGKHGFAFSSGVAAISAVVMLLDKGDHIILNSDVYGGTYRALTKVFTRFGIEVDFVDTTHTDSIVQAIRPTTKMLFIETPSNPLLRVTDIKKSAEIAKEHGLISVVDNTFMTPYYQNPLDLGIDIVLHSATKYLGGHSDVVAGLVATSDDKLAERLAFISNSTGGILGPQDSYLLVRGIKTLGLRMEQINRSVIEIIKMLQAHPAVQQVFHPSIESHLNHDVHMAQADGHTGVIAFEVKNTESAKQLIKATSYYTL...
7MCN_2_k12
0
-3.3
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8158
P00692
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)O
EdSvAvDvLlRvAvLqAlKvHlLlYlDvSlYlIpKvSlFdPlLaTfKlAvKnAlRvAcIqLvTpGpKhTpTvDdKdShPaFqVeIdYeDdMdNvSsLvMvMvGvEvDvKvIpKpKvEaVdAlIlRvIvFvQvGlCvQlFvRvSlVvEsAqVlQvEsIlTlEsYsAqKvSsIqPpGqFlVvNvLdDpLpNvDlQnVvTqLlLsKlYpGlVsHqElIlIvYlTvMrLqAlSsLqMdNdKlDfGfVgLaIdSdEsGnQnGhFtMyTgRpEnFsLqKcSpLgRdKpPlFsGnDcFlMcEvPlKsFsEvFlAsVhKvFvNcAvLl...
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL
6DH9_2_k12
0
-4.6
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U3KRF8
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8117
E8WYN5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
MdEdIdKdRdVpGpSnQfAdSkGdKwGdPdApDlWfFkTdGaTtVkRiIkDtPfLdFdQqAdPdDpPpAfLfVkAgGkAiSkVmTkFaEaPaGpAmRkTtAfWwHkTfHfPqLaGkQkTkLkIaVwTaAdGkCkGkWwAkQdRwEvGpGgAdViEdEiIdHhPhGrDdViVdWiFdSgPgGpEtKtHmWmAmGfAhAhPnThTmAmMtTmHiLmAmImQaEgRdLdDvGnKdAtVmDdWgMdEgHgVqTdDpEvQnYsRdRd
MEIKRVGSQASGKGPADWFTGTVRIDPLFQAPDPALVAGASVTFEPGARTAWHTHPLGQTLIVTAGCGWAQREGGAVEEIHPGDVVWFSPGEKHWAGAAPTTAMTHLAIQERLDGKAVDWMEHVTDEQYRR
8OZ8_1_k12
0
-2.8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s108
Q33862
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
SdNpIpAdQdYfKaVeIaDeHaAeYfDqVeVeIeIeGaAqGaGlAqGsLlRlAlAlMlGlLqGlEvAvGvFgKaTyAeVyVeTyKqMaFdPsTlRpSaHfTlTqAlAaQfGaGfIaNfAaAqLpGqSqMpNhPhDaDdWlKvWqHvFlYlDlTlVcKlGlSlDlWlLlGaDfQsNqAqMsHlYlLlTsRvNcAlVvEvAlVvTvEvLlEvNvFlGpMqPpFaSdRaTdPpEvGgKdIfYfQwRfSfFaGaGrQgSaNgNdYsGpKpGhGaVtAdKtRgTgCgCgVpAfDgRgTrGsHsSsMsLsHvTsLsYvGvNsSsLv...
SNIAQYKVIDHAYDVVIIGAGGAGLRAAMGLGEAGFKTAVVTKMFPTRSHTTAAQGGINAALGSMNPDDWKWHFYDTVKGSDWLGDQNAMHYLTRNAVEAVTELENFGMPFSRTPEGKIYQRSFGGQSNNYGKGGVAKRTCCVADRTGHSMLHTLYGNSLRCHCTFFIEYFALDLLMDKGRCVGVIALCLEDGTIHRFRSKRTIVATGGYGRAYFSCTTAHMNTGDGTALATRAGIALEDLEFIQFHPTGIYGVGCLITEGSRGEGGFLVNSEGERFMERYAPKAKDLASRDVVSRAETIEIMEGRGVGPEKDHIYLQLH...
4YSX_1_k12
1
-12.5
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753
P29474
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdGaIdIkRdTkCdRkLdGaPlDvQpVvKvSlMvRlAlAqLlDcLqFqGcRvEqFvGvDhVnAcTvYrShQvHdQdPdDdSsDvYvLvGnNvLqLrRhSdKpTfFwIiAkLmAfAmFdDdQvErAhVtVfGkAiLwAiAwYgVwLaPqKdFdEvQdPrRaSiEeIiYeItYdDdLiAdVgShGpEvHpRpRpQpGcIpAsTvAvLrIvNvLvLvKvHvEvAcNvAvLvGrAhYdVyIyYdVyQdAdDdYpGvDpDvPvAvVvAvLvYcTvKvLvGhIpRdEdEdVdMdHdFdDdIdDdPpSvTpAdTd
MGIIRTCRLGPDQVKSMRAALDLFGREFGDVATYSQHQPDSDYLGNLLRSKTFIALAAFDQEAVVGALAAYVLPKFEQPRSEIYIYDLAVSGEHRRQGIATALINLLKHEANALGAYVIYVQADYGDDPAVALYTKLGIREEVMHFDIDPSTAT
6BVC_3_k12
0
-2.8
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753
Q8DNB6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3ZG7_2_k12
0
-3.7
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145997862
P03367
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CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)[C@H]2CC1
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6JVC_2_k12
1
-10.8
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5288834
P23476
[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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6MIC_1_k12
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4QFG_2_k12
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8117
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5HT2_1_k12
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753
361905
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3GET_1_k12
0
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974
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5HJR_4_k12
0
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s643
Q04957
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C[N@H+]1[C@H]2C(=O)NC(=O)N(Cc3ccccc3)[C@]21N
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7R4P_2_k12
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82313
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440266
P11086
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174
P47929
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
VdPkHdKkSdSwLaPaEqGfIdRdPqGfTkVkLkAkIwRkGfLaVqPaPqNpAfSaRkFkHwVkNfLqLfClGdEdEdQdGqSgDwAtAqLwHiFwNmPqRgLpDnTvSfEwVtVwFiNwStKdEdQpGsSdWtGdRdEiEdRtGkPdGtVhPpFhQdRhGgQgPiFkEmVwLmIwIgAdShDpDfGfFtKwAiVdViGpDnAhQtYiHdHtFdRgHtRdLdPdLrArRsVrRtLmViEmViGdGgDrViQgLtDpSdViRdImFd
VPHKSSLPEGIRPGTVLAIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
7N57_2_k12
0
-2.5
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s49
O26232
[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
SdNaKaIdSeAfTdGaVaLeVeEaLaDqGeDdEfMpTlRnVvIvWvKvKcIlKcEvTlLaIeFpPvFrVyNhVhPhIyEdYyYhDdLhSyMcEvNqRqDqKvTdEpDpRgVpTlVvEvAsAlYvAvIqKvKvHrGqVfGyVfKaCqAqTkIpTqPaDdEpAvRcVcKvEpFpNvLgKdKdMrWpRgSiPsNvGvTvInRcTvIvLlGpGfTwVkFkRkEwPfIqIaCfSdNlVqPdRfLlVqTnTqWaKpKaPiVeVmIeGtReHlAdFdGfDfQvYnSpAwTdDwAdVwVdKaEfPwGaTwFdEkMdRwFdIdPdAvNp...
SNKISATGVLVELDGDEMTRVIWKKIKETLIFPFVNVPIEYYDLSMENRDKTEDRVTVEAAYAIKKHGVGVKCATITPDEARVKEFNLKKMWRSPNGTIRTILGGTVFREPIICSNVPRLVTTWKKPVVIGRHAFGDQYSATDAVVKEPGTFEMRFIPANGGEPKVYKVFDYKSGGVMMGMYNTDDSIRDFARSCFEFALARKWPLYLSTKNTILKHYDGRFKDIFAEMYKALYETKFKTCGIFYEHRLIDDMVAHCMRSEGGYVWACKNYDGDVQSDSLAQGFGSLGMMTSILMTPDGKTVEVEAAHGTVTRHYRDYQK...
6AJ6_1_k12
1
-8.5
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753
Q9NP87
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdSaVkVeIfVqGwReIwIaLwSdPvItTfAiYaSiQdQgTdRdGdLlLvGvClIaIvTcSlLvTfGlRaDdRqNdQaVdEeGhEqVkQtVwViSdThAnTvQdStFaLiAwTgCaVaNpGqVkCtWkTfVfYcHvGgAgGpSqKhTfLhArGaPhKvGgPtIfTgQwMpYfTdNdVnDvQlDrLmVtGiWtQgAdPhPvGrAyRdShLaTyPaCdTdCpGpSaSqDfLkYwLwVqTaRpHrArDdVtIfPtVwRgRdRdGdDlSwRkGtSfLgLpSdPkRdPfVvSvYrLrKpGrShSgGnGtPfLiLaCdPpSvGrHh...
GSVVIVGRIILSPITAYSQQTRGLLGCIITSLTGRDRNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRGS
4A1T_1_k12
0
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174
Q934G3
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][H]
OCCO
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8FH9_2_k12
0
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753
Q9FWA3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6FQZ_1_k12
0
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174
Q4R5B6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7DBJ_2_k12
0
-2.5
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753
Q9H9S5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4G28_2_k12
0
-4.1
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s865
Q99972
[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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ARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S88_3_k12
1
-9.6
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753
O15382
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6QZI_1_k12
0
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s970
P00734
[CH0][Branch2][Ring1][N][CH0][=Branch2][Ring1][=Branch1][=CH1][CH1][=CH0][CH0][=Branch1][C][=CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][Ring1][O][CH2][CH3][=CH1][CH0][Branch2][Ring1][=N][CH2][CH2][CH2][CH2][CH2][C@@][Branch1][Ring1][OH0][H][Branch1][=Branch2][C@][Branch1][C][FH0][Branch...
C=C1C(=CC=C(CC)c2cccc(CCCCCC(O)(C(F)(F)F)C(F)(F)F)c2)C[C@@H](O)C[C@@H]1O
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8PWF_1_k12
1
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s1122
P0DTC1
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C[C@H](OC1=C(N)NC2C=CC(C(N)=O)=CC2=C1)c1cc(F)ccc1N1CC=CN1
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7JY0_2_k12
1
-8.4
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P07597
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3AVH_1_k12
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s859
Q82P90
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3EJ1_1_k12
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5288834
P05656
[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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2W95_2_k12
0
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753
P41182
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6C30_1_k12
0
-2.3
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174
O58231
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1X3L_1_k12
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s223
P0DTC1
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6W02_2_k12
1
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174
Q47RJ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8ETZ_2_k12
0
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s716
L0DSL2
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Cc1sc2c(c1Cc1ccccc1)COC[C@H]1NNC(C)N21
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6DL2_1_k12
1
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5327089
P35557
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O=C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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GPGSMVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRF...
3IMX_2_k12
1
-7.6
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64689
P00489
[C@H1][Branch1][Ring1][OH0][H][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][P]
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1LWN_1_k12
2
-6.7
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753
P00747
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KLANVVILATGGTIAGVDKLIAGVPELADIANVRGEQVMQIASESISNDDLLKLGKRVAELAESKDVDGIVITHGTDTLEETAFFLNLVEKTDKPIVVVGSMRPGTAMSADGMLNLYNAVAVASDKQSRGKGVLVTMNDEIQSGRDVSKAVNIKTEAFKSAWGPMGMVVEGKSYWFRLPAKRHTVNSEFDIKQISSLPQVDIAYGYGNVTDTAYKALAQNGAKALIHAGTGNGSVSSRVVPALQELRKNGVQIIRSSHVNQGGFVLRNAEQPDDKNDWVVAHDLNPQKARILAMVAMTKTQDSKELQRIFWEY
6WYY_2_k12
0
-2.5
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269450
P00178
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][OH0][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OCCCCCC1CCCCC1
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KLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVVLCGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRFSLATMRDGKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSNIICSIVFGKRFDYKDPVFLRLLDLFFQSFSLISSFSSQVFELFSGFLKYFPGTHRQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEKDKSDPSSEFHHQNLILTVLSLFAAGTETTSTTLRYGFLLMLKYPHVTERVQKEIEQVIGSHRPPALDDRAKMPYTDA...
4H1N_1_k12
2
-5.4
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
5S1O_1_k12
0
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753
P00431
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3T1D_1_k12
0
-2.8
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78225628
P03420
[CH2][Branch1][=N][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
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5EA4_1_k12
0
-4.3
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8117
Q4D3W2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3TM6_1_k12
0
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19604389
P31947
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O=C(O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1
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8TCX_1_k12
2
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753
Q6J4G7
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7Q7L_2_k12
0
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5288834
P11797
[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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1S95_1_k12
0
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s414
P23296
[C@@H1][Branch1][Ring1][OH0][CH3][CH1][=CH1][OH0][C@@][Branch1][C][CH3][OH0][CH0][=CH0][Branch2][#Branch1][Branch1][CH0][=CH0][Branch1][#Branch2][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][Branch2][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][=N][CH1][=CH0][Ring1][=N][OH0][CH0][=Branch1][C][=OH0][CH2][OH0][H][NH0][B...
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OC(=O)CO)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
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PPEFVRREDPFHVPPALVAVSERGPVARATLADPFWLVSGYEEARAVLSDPRFSSDRFQYRAGSFINMDPPEHTRYRKLLTGQFTVRRIRELGARIDEIVAGRVDAMLAGGTTADLMTEFAFPAPSLMICELLGVRYEDRAEFQQRASALLQMNAPVAEAADALRAFMQALVTDKRANPAGDIISGLIHHAGADPALTDDELINIANLLLIAGYDTTASMLGLGIFVLLQRPAQLATLRDDPSRIADAVEELLRYLSVVNPGIFRFAKEDLEFAGEHIPAGSTVVVSVVATNRDARHWPDPDLDLTRPRGPHLAFGHGVH...
5YSW_1_k12
1
-9.6
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