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
124306840
P9WI83
[ClH0][CH0][=CH0][Branch1][=Branch2][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH0][Branch1][O][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][CH2][CH3][=CH0][Ring2][Ring1][C][ClH0]
CC[C@@H](C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
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PYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ
11GS_3_k12
2
-6.4
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73010363
Q4D3W2
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch2][Ring1][#Branch1][CH2][CH2][CH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][O...
COc1cccc2cc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)ccc12
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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W7C_3_k12
1
-8.9
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s185
P37954
[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][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][R...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
DdRaFfEqLfVdSdKpYdQdPqQdGaDpQlPvKvAlIlEvKvLqVlKvGcIvQvEvGqKnKqHfQaTeLeLqGeAfTpGqTlGcKpTlFvTsVvSsNsLnIcKrEvVvNqKfPaTeLeVeIeAdHaNdKpTvLvAlGvQvLsYlSvEvFvKcEnFgFgPvNpNfAaVeEaYeFaVeSdYqYwDpYdYwQdPdEwAfYaVdPpQvTvDrTdFtIdEdKiDdAtSdIgNdDvEvInDvKvLrRnHvSsAqTlSvAvLlFvEvRdRgDrVyIyIyIrAySyVlSqCqIqYaGfLdGdSdPnEvEvYvRvEqMqVkVdSkLdRf...
DRFELVSKYQPQGDQPKAIEKLVKGIQEGKKHQTLLGATGTGKTFTVSNLIKEVNKPTLVIAHNKTLAGQLYSEFKEFFPNNAVEYFVSYYDYYQPEAYVPQTDTFIEKDASINDEIDKLRHSATSALFERRDVIIIASVSCIYGLGSPEEYREMVVSLRTEMEIERNELLRKLVDIQYARNDIDFQRGTFRVRGDVVEIFPRDEHCVRVEFFGDEIERIREVDALTGEILGDRDHVAIFPASHFVTRAEKMEKAIQNIEKELEEQLKVMHENGKLLEAQRLEQRTRYDLEMMREMGFCSGIENYSRHLTLRPPGSTPYT...
3V4R_1_k12
2
-6.6
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1031
O34453
[CH2][Branch1][Ring1][OH0][H][CH2][CH3]
CCCO
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5G68_3_k12
0
-2.4
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s40
P06737
[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][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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QISIRGIVGVENVAELKKSFNRHLHFTLVKDRNVATTRDYYFALAHTVRDHLVGRWIRTQQHYYDKCPKRVYYLSLEFYMGRTLQNTMINLGLQNACDEAIYQLGLDIEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEYGIFNQKIRDGWQVEEADDWLRYGNPWEKSRPEFMLPVHFYGKVEHTNTGTKWIDTQVVLALPYDTPVPGYMNNTVNTMRLWSARAPNDGDYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKASKFGSTRGAGTVFDAFPDQVAIQLND...
3DD1_4_k12
1
-7.1
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s735
P47811
[C@@H1][Branch1][N][CH2][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][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]3O)C2NCN1
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PFPYEFRELNPEEDKLVKANLGAFPTTYVKLGPKGYMVYRPYLKDAANIYNMPLRPTDVFVASYQRSGTTMTQELVWLIENDLNFEAAKTYMSLRYIYLDGFMIYDPEKQEEYNDILPNPENLDMERYLGLLEYSSRPGSSLLAAVPPTEKRFVKTHLPLSLMPPNMLDTVKMVYLARDPRDVAVSSFHHARLLYLLNKQSNFKDFWEMFHRGLYTLTPYFEHVKEAWAKRHDPNMLFLFYEDYLKDLPGSIARIADFLGKKLSEEQIQRLSEHLNFEKFKNNGAVNMEDYREIGILADGEHFIRKGKAGCWRDYFDEEM...
1X8L_2_k12
1
-11.3
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44241504
P9WIL5
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COc1ccc2[nH]c(C(=O)NS(C)(=O)=O)cc2c1
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3ISJ_3_k12
1
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8117
Q9Y2T5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6LI2_2_k12
0
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6503
P44542
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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DNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVVAAYDAILERNVAIKKLSRPFQNQTHAKRAYRELVLMKVVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANLSQVIQMELDHERMSYLLYQMLVGIKHLHSAGIIHRDLKPSNIVVKSDATLKILDFGLARRYYRAPEVILGMGYKENVDIWSVGVIMGEMIKGGVLFPGTDHIDQWNKVIEQLGTPSPEFMKKLQPTVRTYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSEAEAPPPKIPDK...
3VUM_1_k12
0
-3.3
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6503
Q1WU19
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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7OTR_3_k12
0
-3.5
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176
A8Z563
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2J9E_3_k12
0
-2.3
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90657119
Q76LV2
[NH0][CH0][=Branch2][Ring1][=Branch1][=CH0][Branch1][C][CH3][CH0][=CH0][Ring1][=Branch1][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][CH2][CH0][Ring1][Branch2][=OH0][CH2][CH2][NH0][Branch1][=Branch2][CH2][CH0][=CH1][CH1][=CH1][OH0][Ring1][Branch1][CH0][=CH0][Ring2][Ring1][Branch2][CH1][=CH0][Branch1][C][ClH0][CH0][Branch...
Cc1c2c(n3c1CCN(Cc1ccco1)c1cc(C(N)=O)c(Cl)cc1-3)CC(C)(C)CC2=O
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4XIT_2_k12
1
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s668
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4GKH_2_k12
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444205
P02867
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1LGC_3_k12
0
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7156966
P17612
[C@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH3]
CCCC[C@H](O)[C@H](O)CO
VdAcGvAvVvIvDvGvAvGvLvGvFvDvVvLvKvTvVlLfEvAvLlGqNpVdKkRfKkIeAkVeGkIeDfNaEqSaGqKwTkWkTaAwMdNdTkYdFwRpSfGfTdSaDdIdVdLfPdHgKiVaAgHnGgKgAmLgLiYgNmGtQiKgNdRgGtPnVdAqTfGtVtVwGiVkItAwYiSqMiSvDvGqNkTiLwAmVkLtFwSdVqPgYrDdYpNvWpYdSwNiWwWmNdViReViYdKhGgQdKdRdAtDdQpRvMnYrEcEcLqYpYpHpRdSpPiFgRtGlDdNqGdWwHdSkRdGaLhGpYpGqLkKiSkRiGwFh...
VAGAVIDGAGLGFDVLKTVLEALGNVKRKIAVGIDNESGKTWTAMNTYFRSGTSDIVLPHKVAHGKALLYNGQKNRGPVATGVVGVIAYSMSDGNTLAVLFSVPYDYNWYSNWWNVRVYKGQKRADQRMYEELYYHRSPFRGDNGWHSRGLGYGLKSRGFMNSSGHAILEIHVTKA
4TSY_2_k12
0
-3.2
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174
P96465
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdDlAvDvFqAvTvLlElKvTvSfGqGfRdLkGwVkCwLkWaHfPvAvSvGgAdRiYhGtHdRqMqDaEdRkFfPaMcCfSlTvVvKlFlPlLlAlAlAlIqLqHlRcVvDqAvGvKnLdSdLqDqQdRkVfAaVaRaQpGvDlIaIdSpHqSqPvFpTsEvRvHrVhGpKhDiMdTgVlRvDvLlCsRlAsTcLfIqIrSvDrNqAsAsAsNvLrLsLqPvLvIqDpGhPqAvGsLsTqAvFvLlQvAvQlGpDqRpIqTqVgSaAdRdNgQpPpEvLsNrHdFdAdPpGpDdPsRyDnTiThSgPnAnArMvAlGvNv...
SDADFATLEKTSGGRLGVCLWHPASGARYGHRMDERFPMCSTVKFPLAAAILHRVDAGKLSLDQRVAVRQGDIISHSPFTERHVGKDMTVRDLCRATLIISDNAAANLLLPLIDGPAGLTAFLQAQGDRITVSARNQPELNHFAPGDPRDTTSPAAMAGNLQRFLLGDVLSPASRQQLADWLIDNQTGDARLRAGLPQGWRVGDKTGSNGQDTSNDIAALWPLAGGAPWLLSCYLQGSALDDDGRDGILRQVGELAGARL
8ISR_1_k12
0
-2.4
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174
Q921E6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdFfReVeGaIeLeTeVeSaDqKcGcFvRvGvEvRdQhDaTpTqHvLvAlIvRvEvVlLcApGpGhPpFyEdVhApAyYyEyLyVhPyDlEdPlPvMvIlKlKvVvLvRcLcWcAvDpRpEvGvLgDaLeIyLeTyNeGaGlTqGaLdAdPpRsDrRdTnPqEvAsTvRvEvLqLaDpRdEwVdPaGvLlAlEcLlMlRlLvVpGdLdRpKdTrPgMpAsAvLrSgRnGwVtAwGhVdRhGqRlThLtIyLtNyLfPyGhSdPnKvGgAnRnEnSsLcEnAsVcLvPvVcLvPvHvAvLsScLvVsTnGvKdPdWdKd
MFRVGILTVSDKGFRGERQDTTHLAIREVLAGGPFEVAAYELVPDEPPMIKKVLRLWADREGLDLILTNGGTGLAPRDRTPEATRELLDREVPGLAELMRLVGLRKTPMAALSRGVAGVRGRTLILNLPGSPKGARESLEAVLPVLPHALSLVTGKPWK
3MCH_1_k12
0
-2.3
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753
P55931
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3FAT_1_k12
0
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s695
P39840
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O=C1CCN([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
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3QEJ_1_k12
1
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679
P54687
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4Q6E_2_k12
0
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176
Q6NL24
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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EILLSNTEERVRTLTLNRPQARNALSAALRDRFFGALADAETDDDVDVVIITGADPVFCAGLDLKELPDISPRWPALTKPVIGAINGAAVTGGLELALYCDILIASENARFADTHARVGLLPTWGLSVRLPQKVGIGLARRMSLTGDYLSAADALRAGLVTEVVPHDQLLGAARAVAASIVGNNQNAVRALLTSYHRIDDAQTSAGLWQEAMAARQFRTSGDDI
3P85_1_k12
0
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447053
O11283
[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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TNATELVQNSSIGEICDSPHQILDGENCTLIDALLGDPQCDGFQNKKWDLFVERSKAYSNCYPYDVPDYASLRSLVASSGTLEFNNESFNWNGVTQNGTSSACIRRSNNSFFSRLNWLTHLNFKYPALNVTMPNNEQFDKLYIWGVHHPVTDKDQIFLYAQPSGRITVSTKRSQQAVIPNIGFRPRIRNIPSRISIYWTIVKPGDILLINSTGNLIAPRGYFKIRSGKSSIMRSDAPIGKCKSECITPNGSIPNDKPFQNVNRITYGACPRYVKQ
6E4X_2_k12
0
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445125
O58456
[CH2][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@@H1][SH0][SH0][CH2][CH2][Ring1][Branch1]
O=C(O)CCCC[C@H]1CCSS1
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1DP2_1_k12
2
-5
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s891
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5QGH_2_k12
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4GPN_1_k12
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3S3G_2_k12
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82313
P0A8D6
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1ZBK_1_k12
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10902
P15873
[CH2][Branch1][Ring1][SH0][H][CH2][SH0][H]
SCCS
HdMaSdSpLvSvLvQvRvLlQvEvElRcKvKcWcRvKvDdHaPdFpGpFkYdAkKdPfVdKaKdApDvGgSdMgDdLsQqKkWmEkAmGwIaPaGaKdEpGpTaNlWlAhGqGfVtYfPiIwTmVwEgYhPdNrEpYpPpSlKaPaPtKwViKfFgPpAqGpFdYaHdPfNqVaYaPnSrGgTgIhCdLdSqIcLnNdEnDvQhDnWpRdPnApIdTgLpKrQnIvVsLvGvVvQnDvLcLrDrSpPpNdPlNvSdPgKrQdEdPpAnWnRvScFvSvRpNnKvApEvYnDsKvKvVsLnLvQvAsRvQvYrSdPdElTq...
HMSSLSLQRLQEERKKWRKDHPFGFYAKPVKKADGSMDLQKWEAGIPGKEGTNWAGGVYPITVEYPNEYPSKPPKVKFPAGFYHPNVYPSGTICLSILNEDQDWRPAITLKQIVLGVQDLLDSPNPNSPKQEPAWRSFSRNKAEYDKKVLLQARQYSPETHINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGIRIQADQTPEDLDMEDNDIIEAHREQIGGMLEAKFEEASLFKRIIDGFKDCVQLVNFQCKEDGIIAQAVDDSRVLLVSLEIGVEAFQEYRCDHPVTLGMDLTSLSDILREGNN...
5JNE_2_k12
0
-1.7
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5288591
P40933
[CH3][C@][Branch1][=Branch2][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][C@][Branch1][#Branch2][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][CH3][CH0][=Branch1][C][=OH0][C@@][Branch1][Branch2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][CH0][Branch1][Branch2][CH2][CH1][=CH0][...
CC(C)=CCC[C@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O
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1M13_1_k12
1
-10.1
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6503
P38501
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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6WQ9_2_k12
0
-3.6
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[0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
Q6P988
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdLwRfLwHdLfLfLpNpTqSqVqTfCfNwDqGsSgPtAfGtYkYtLkKdEaSqRpGpSaRqReWeLeLaFeLeEeGdGdWaYaCaFqNdRdEvNvCvDvSvRcYcDvTpMvRvRqLlMgShScRpDpWpPdRrThRdTaGfTfGfIcLgSaSlQdPcEvElNfPvYfWpWnNrAhNiMyVmFyIgPrYrCrSqSrDqVlWlSfGfAdSaSgKdSdEpKvNaEnYtAaFrMrGsAvLvIsIvQvEsVrVlRvEvLcLcGvRvGnLnSlGrAhKqVeLyLeLlAeGySfSaAsGsGlTlGnVqLlLfNpVqDvRvVvAqEv...
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHP...
7BO5_2_k12
0
-3.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
174
Q6LZM9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
DdLfQaIfGpFpYcNvTpSqCfPvTcAlElSvLlVlQlQvAlVlAvAvAvFcAvNvNpSvGqIlAqPlGlLlIlRvMlHqFlHlDcCcFqVfRlGgClDaAlSqVcLqLaDpSaTdApNvNaTdAfElKcDpAaIqPvNrNpPpSpLrRdGnFsEvVsIlTqAsAsKlSvAvVrEcAvArCrPnQfTdVaSaCsAsDvIsLsAlFsAsAnRqDsSsAlNcLvAqGaNvIqThYdQtVaPgSdGfRfRhDhGaTaVdSgLhAsSvErAsNnApQlIdPdSaPlLqFdNaAlTvQsLqIqNvSsFvAvNvKqTvLdThAsDl...
DLQIGFYNTSCPTAESLVQQAVAAAFANNSGIAPGLIRMHFHDCFVRGCDASVLLDSTANNTAEKDAIPNNPSLRGFEVITAAKSAVEAACPQTVSCADILAFAARDSANLAGNITYQVPSGRRDGTVSLASEANAQIPSPLFNATQLINSFANKTLTADEMVTLSGAHSIGVAHCSSFTNRLYNFNSGSGIDPTLSPSYAALLRNTCPANSTRFTPITVSLDIITPSVLDNMYYTGVQLTLGLLTSDQALVTEANLSAAVKANAMNLTAWASKFAQAMVKMGQIEVLTGTQGEIRTNCSVVNS
3HDL_3_k12
0
-2.9
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
8117
Q9KEI9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7QHL_2_k12
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15560611
F9RBV9
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4QND_3_k12
0
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s300
P05889
[OH0][=CH0][Branch2][Ring2][Branch1][NH0][Branch1][C][H][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][CH2][NH0][CH1][Branch1][Ring1][OH0][H][CH2][NH0][Branch2][Rin...
COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3ccc(N)cc3)CC2O)cc1
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8F22_1_k12
1
-7.7
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174
Q9BZ95
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EEAPWPPPEGAFVGFVLSRKEPMWADLLALAAARGGRVHRAPEPYKALRDLKEARGLLAKDLSVLALREGLGLPPGDDPMLLAYLLDPSNTTPEGVARRYGGEWTEEAGERAALSERLFANLWGRLEGEERLLWLYREVERPLSAVLAHMEATGVRLDVAYLRALSLEVAEEIARLEAEVFRLAGHPFNLNSRDQLERVLFDELGLPAIGKTEKTGKRSTSAAVLEALREAHPIVEKILQYRELTKLKSTYIDPLPDLIHPRTGRLHTRFNQTATATGRLSSSDPNLQNIPVRTPLGQRIRRAFIAEEGWLLVALDYSQK...
3PO5_1_k12
0
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753
P22748
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3HPK_1_k12
0
-3.3
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669158
Q13043
[CH0][Branch1][=N][NH0][Branch1][C][H][S@@][Branch1][C][CH3][=Branch1][C][=OH0][=OH0][=CH1][CH0][Branch1][C][FH0][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][=C]
CS(=O)(=O)Nc1ccc(F)c(F)c1
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KIPRGNGPYSVGCTDLMFDHTNKGTFLRLYYPSQRLDTLWIPNKEYFWGLSKFLGTLMGNILRLLFGSMTTPANWNSPLRPGEKYPLVVFSHGLGAFRTLYSAIGIDLASHGFIVAAVEHRDRSASATYYFKDQSAAEIGDKSWLYLRTLKQEEETHIRNEQVRQRAKECSQALSLILDIDHGKPVKNALDLKFDMEQLKDSIDREKIAVIGHSFGGATVIQTLSEDQRFRCGIALDAWMFPLGDEVYSRIPQPLFFINSEYFQYPANIIKMKKCYSPDKERKMITIRGSVHQNFADFTFATGKIIGHMLKLKGDIDSNV...
5YE8_1_k12
2
-6.4
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s667
P07550
[NH0][Branch1][C][CH3][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1]
CN(CCC1C=CC=CN1)C(=O)c1ccccc1
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5RZ2_1_k12
2
-5.4
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A8PUY1
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3UUE_3_k12
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90655273
P40950
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OS(O)(O)CCN1CCOCC1
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1IS6_1_k12
0
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s416
P02766
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O=C(O)CCONC1=c2ccccc2=C2C=CC=C[C@@H]21
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3GS4_1_k12
2
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445395
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5LJP_1_k12
1
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311
P71119
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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9F5U_2_k12
0
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8117
P32882
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5JSQ_2_k12
0
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10267
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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDS...
6TR6_4_k12
1
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64960
Q9UYR9
[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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4XEB_1_k12
0
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5288845
P00734
[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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2C21_2_k12
0
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444205
P05164
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3BI1_1_k12
0
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445184
Q05769
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3QMO_5_k12
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s358
Q9X0D0
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CC1NC=C(COP(=O)(O)O)C(CN)=C1O
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1UU1_1_k12
2
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174
P33261
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RPLSELVERGWAAALEPVADQVAHMGQFLRAEIAAGRRYLPAGSNVLRAFTFPFDNVRVLIVGQDPYPTPGHAVGLSFSVAPDVRPWPRSLANIFDEYTADLGYPLPSNGDLTPWAQRGVLLLNRVLTVRPSNPASHRGKGWEAVTECAIRALAARAAPLVAILWGRDASTLKPMLAAGNCVAIESPHPSPLSASRGFFGSRPFSRANELLVGMGAEPIDWRLP
4WS0_1_k12
0
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753
Q8HXN7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4BCH_1_k12
0
-3.3
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s169
Q02750
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5KOX_1_k12
1
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444205
P08311
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8D4S_1_k12
2
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284
Q01525
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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8QTF_1_k12
0
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444205
P19582
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4YE4_1_k12
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5288834
P07471
[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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2JCJ_2_k12
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s47
P23686
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CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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6VCY_2_k12
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Q47746
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6A6A_2_k12
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5288845
P19909
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C[C@@H](O)CC(C)(C)O
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5OFS_4_k12
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s656
P0DTE8
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2F38_1_k12
1
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444205
P30419
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4AX6_4_k12
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s38
P22498
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8EE3_1_k12
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679
P47811
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSF...
5RA0_1_k12
0
-2.1
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174
P39900
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
CdAkVkQkVfKkLkEkLkGwHkRwAkQdVfRdKpKdPaTdVpEvGrFfTgHiDkWmMkViFfViRdGgPdEpHpSfNaIlQlHlFwVwEqKwVkVwFkHqLaHdEvSvFdPpRpPrKtRdViCgKrDdPpPpYgKmVdEiEdStGhYhAfGwFdIfLiPkImEkVtYaFtKpNaKpEdEpPpRrKiVdRiFdDgYdDgLgFgLaHdLdEpGvHdPdPiVdNiHdLmRdCmEdKmLdTmFdNdNpPgTdEpDsFnRvRvKsLsLvKnArGpGiDdAd
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8PJ7_1_k12
0
-2.4
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15939121
A4VN86
[C@H1][Branch1][#Branch1][C@@H1][Branch1][C][CH3][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
C[C@@H](O)C(O)O
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TIQGSIVAIVTPMLKDGGVDWKSLEKLVEWHIEQGTNSIVAVGTTGEASTLSMEEHTQVIKEIIRVANKRIPIIAGTGANSTREAIELTKAAKDLGADAALLVTPYYNKPTQEGLYQHYKAIAEAVELPLILYNVPGRTGVDLSNDTAVRLAEIPNIVGIKDATGDVPRGKALIDALNGKMAVYSGDDETAWELMLLGADGNISVTANIAPKAMSEVCAVAIAKDEQQAKTLNNKIANLHNILFCESNPIPVKWALHEMGLIDTGIRLPLTPLAEQYREPLRNALKDAGII
3RK8_3_k12
0
-3.8
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8064
P02566
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
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MEHEKDPGWQYLRRTREQVLEDQSKPYDSKKNVWIPDPEEGYLAGEITATKGDQVTIVTARGNEVTLKKELVQEMNPPKFEKTEDMSNLSFLNDASVLHNLRSRYAAMLIYTYSGLFCVVINPYKRLPIYTDSCARMFMGKRKTEMPPHLFAVSDEAYRNMLQDHENQSMLITGESGAGKTENTKKVICYFAAVGASKVTLEDQIVQTNPVLEAFGNAKTVRNNNSSRFGKFIRIHFNKHGRLASCDIEHYLLEKSRVIRQAPGERCYHIFYQIYSDFRPELKKELLLDLPIKDYWFVAQAELIIDGIDDVEEFQLTDEA...
6QDJ_6_k12
0
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s188
Q9I6J2
[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
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6S54_2_k12
2
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444205
Q6P179
[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
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5AB0_1_k12
0
-4.7
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s605
P24467
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3MFY_2_k12
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8117
Q86TZ1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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Q460N3
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7Z41_2_k12
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445184
Q6P988
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4CVU_2_k12
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4369116
P29476
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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4UGZ_2_k12
1
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447053
P32970
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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7KX0_5_k12
0
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174
P76113
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PPL_1_k12
0
-2.7
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46936292
Q8CM25
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CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
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6JLL_6_k12
1
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984
P25321
[CH2][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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6FK6_1_k12
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8117
O34508
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4Z8N_1_k12
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166928
P42229
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4IN5_2_k12
1
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s171
O34522
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7NZI_2_k12
1
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144193937
P06276
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NC1Nc2ccc(F)cc2S1
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7G03_1_k12
2
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8200
Q9EPH0
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5EUS_2_k12
0
-3.7
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176
Q9CAJ0
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7MWN_1_k12
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444205
Q04609
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6SGP_1_k12
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79718
P32357
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OCCOCCOCCOCCOCCOCCOCCO
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4OPM_2_k12
0
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Q9YMG2
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4R3F_2_k12
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444305
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s705
P08235
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5L7E_1_k12
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79025
P01008
[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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1HGY_2_k12
2
-5.5
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