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
8172
P04058
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3BMZ_2_k12
0
-4.4
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8134
560336
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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5FOQ_2_k12
0
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757
P0A9B5
[CH0][=Branch1][C][=OH0][Branch1][Ring2][CH2][OH0][H][OH0][H]
O=C(O)CO
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6N2C_3_k12
0
-3.5
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s831
Q498M4
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2X5Z_1_k12
1
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753
P9WPA7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3AF2_1_k12
0
-3.7
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444205
P00763
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8U32_1_k12
0
-4.2
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s108
P50264
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1RSG_1_k12
1
-14.6
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s404
B1LJN4
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CC(O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)C[C@@H]1O
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2F29_2_k12
1
-7.3
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753
P84751
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4OUE_1_k12
0
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3RMZ_4_k12
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81462
P26831
[C@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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2W1S_1_k12
0
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8117
Q8NDL9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5CZS_4_k12
0
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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QRSYSPQDWLRGYQSQPQEWDYWVEDVEGSIPPDLQGTLYRNGPGLLEIGDRPLKHPFDGDGMVTAFKFPGDGRVHFQSKFVRTQGYVEEQKAGKMIYRGVFGSQPAGGWLKTIFDLRLKNIANTNITYWGDRLLALWEGGQPHRLEPSNLATIGLDDLGGILAEGQPLSAHPRIDPASTFDGGQPCYVTFSIKSSLSSTLTLLELDPQGKLLRQKTETFPGFAFIHDFAITPHYAIFLQNNVTLNGLPYLFGLRGAGECVQFHPDKPAQIILVPRDGGEIKRIPVQAGFVFHHANAFEENGKIILDSICYNSLPQVDTD...
2BIX_1_k12
0
-2.7
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174
P9WK87
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][H]
OCCO
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MKNRIDPELRAMLDMFPPLNLDDVQATRKAMEEAAQLTELPVDEEVVVSNRMVPGPEDNPYVRVRIYEPKEKIEKLPGLLWIHGGGYVLGAPEGDDLLCQRFVKEANCVVVSVDYRLAPEHPYPAPLEDCYAALQWFAKKVDELGVDASRIGVGGQSAGGGLTAALALLARDRKGPELCFQMPLYPMIDDKNNSPSSLEITGNLIWNHDLNEKGWSMYLDGKNGTDDVPVHAAPARATDLTNLPYTYTCVGQLDPFRDETLDYVKRLCQAGVDVEFHLYPGAYHGFETLNPAAAVSQRALAEYVGAVKHVLNRE
7B4Q_1_k12
0
-2.8
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s602
P00517
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COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)C3=CCNC=C3)cc2)c1F
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SEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDD...
1SVG_1_k12
1
-13.7
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s77
P00415
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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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3JWP_2_k12
1
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9732
O02705
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][=Branch2]
Oc1ccc(F)cc1
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3LB4_1_k12
0
-4.9
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3777159
P06709
[C@@][Branch1][=Branch2][N@+1][Branch1][C][H][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
[NH3+]C(CO)(CO)CO
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7FRF_2_k12
0
-2.9
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O75909
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10836
Q7K4Y6
[CH0][Branch1][O][CH2][C@H1][Branch1][C][CH3][NH0][Branch1][C][CH3][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][N]
CN[C@@H](C)Cc1ccccc1
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4XP6_2_k12
2
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753
Q07889
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6BVI_3_k12
0
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s688
Q9LTR9
[NH0][Branch1][C][H][CH0][Branch1][#Branch1][NH0][Branch1][C][CH3][CH2][CH3][=CH0][CH0][=Branch1][#Branch1][=CH1][CH1][=CH1][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Ring1][S][NH0][Branch1][C][CH3][C@H1][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1]
CCN(C)C1=C2CC=CC=C2NC(N(C)C2CCN(C)CC2)N1
AdHdApFqWvSvTvQfPqVfPaQqTdEvDvEsTlEqKpIdVqFwAkGdPfMrDdEpPdKdTaVlAvDvIfPdEpEdPfYdPdIdAdSpTqFkEdWkWdTqPfNdMlEpAdAlDvDsIlHvAlIlYqEvLqLqRqDqNwYnVdEdDpDpDpSpMfFwRgFwNrYqSdEsEvFqLvQsWlAqLqCdPaPpNpYfIdPsDqWlHwViAwVmRaRrKvApDpKrKrLtLfAwFtIkAhGkVgPkVfTfLkRqMaGtTaPfKvYvMsKcVvKvAcQvEvKvGvEnGnEvEvArAcKvYrDrEdPtRhHtIaCiEeImNdFdLtCt...
AHAFWSTQPVPQTEDETEKIVFAGPMDEPKTVADIPEEPYPIASTFEWWTPNMEAADDIHAIYELLRDNYVEDDDSMFRFNYSEEFLQWALCPPNYIPDWHVAVRRKADKKLLAFIAGVPVTLRMGTPKYMKVKAQEKGEGEEAAKYDEPRHICEINFLCVHKQLREKRLAPILIKEATRRVNRTNVWQAVYTAGVLLPTPYASGQYFHRSLNPEKLVEIRFSGIPAQYQKFQNPMAMLKRNYQLPSAPKNSGLREMKPSDVPQVRRILMNYLDSFDVGPVFSDAEISHYLLPRDGVVFTYVVENDKKVTDFFSFYRIPS...
6QDH_3_k12
1
-8
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753
P08709
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
LdIaCcVvNpEpNnGlGlCaEpQdYhCkSdDdHdTpGdTpKdRiSaChRaCdHdEpGqYwSgLdLdApDvGrVhSdCiThPgTpVdEdYqPdCpGpKdIdPvIvLvEvKvRvNvAd
LICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILEKRNA
5PAQ_1_k12
0
-2.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
11005
P30519
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)O
AdDfLlSvEvLcLlKcEvGlTcKvEvAlHvDvRvAlEcNpTdQpFlVnKvDcFlLlKvGlNnIaKeKlEvLlFlKlLlAvTlTlAlLvYlFlTlYlSvAlLlElEvElMcEvRvNcKcDpHpPlAlFpAvPvLpYnFdPcMlEqLfHrRqKnEvAvLsTvKqDlMqEcYlFsFpGnEpNpWsEvEvQvVdQdChPdKvAlAsQvKvYsVsEvRvIsHnYcIcGsQvNpEpPvEnLlLsVcAlHvAvYcTlRpYrMlGvDlLlSvGcGlQvVsLsKqKvVsAnQcRvAsLhKvLdPdSpTvGrEhGnTrQsFsYsLdFrEp...
ADLSELLKEGTKEAHDRAENTQFVKDFLKGNIKKELFKLATTALYFTYSALEEEMERNKDHPAFAPLYFPMELHRKEALTKDMEYFFGENWEEQVQCPKAAQKYVERIHYIGQNEPELLVAHAYTRYMGDLSGGQVLKKVAQRALKLPSTGEGTQFYLFENVDNAQQFKQLYRARMNALDLNMKTKERIVEEANKAFEYNMQIFNELDQ
5UC9_1_k12
2
-6.8
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Q02127
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174
Q16798
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867
P41182
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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6SE9_1_k12
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753
P0DOX7
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5TY6_1_k12
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3085369
P25321
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4LDL_1_k12
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33032
Q5SIH0
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N[C@@H](CCC(=O)O)C(=O)O
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7FSW_3_k12
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s40
Q02127
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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1CZE_1_k12
1
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s171
P23660
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4FSX_1_k12
1
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8180
P71411
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6CSN_2_k12
0
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33032
Q92835
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N[C@@H](CCC(=O)O)C(=O)O
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7FSN_5_k12
0
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50909913
P9WP55
[OH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH3][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
CCCCCC(=O)OC[C@H](O)CO
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IPAIYMLVFLLGTTGNGLVLWTVFRSSREKRRSADIFIASLAVADLTFVVTLPLWATYTYRDYDWPFGTFFCKLSSYLIFVNMYASAFCLTGLSFDRYLAIVRPVANARLRLRVSGAVATAVLWVLAALLAMPVMVLRTTGDLCNTNKVQCYMDYSMVATVSSEWAWEVGLGVSSTTVGFVVPFTICLTCYFFIAQTIARRRLLSICVVLVVTFALCWMPYHLVKTLYMLGSLLHWPCDFDLFLMNIFPYCTCISYVNSCLNPFLYAFFDPRFRQACTSMLLMGQSRLEVLFQMKKYTCTVCGYIYNPEDGDPDNGVNPG...
7SUS_2_k12
0
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s135
Q6P1N9
[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][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring1][#Branch2]
NC1=C2NCN([C@H]3C[C@H](O)[C@@H](CO)O3)C2NCN1
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SRFKFIDIGINLTDPMFRGIYRGVQKHQDDLQDVIGRAVEIGVKKFMITGGNLQDSKDALHLAQTNGMFFSTVGCHPTRCGEFEKNNPDLYLKELLNLAENNKGKVVAIGECGLDFDRLQFCPKDTQLKYFEKQFELSEQTKLPMFLHCRNSHAEFLDIMKRNRDRCVGGVVHSFDGTKEAAAALIDLDLYIGFNGCSLKTEANLEVLKSIPSEKLMIETDAPWCGVKSTHAGSKYIRTAFPTKKKWESGHCLKDRNEPCHIIQILEIMSAVRDEDPLELANTLYNNTIKVFFPG
8EFG_2_k12
2
-6
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1045
Q8DIQ1
[CH2][Branch1][=Branch2][CH2][CH2][CH2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H]
NCCCCN
SdMwFdVdSdKlRqRdFtIdLdKdTdCdGdTqTdLpLvLvKvAvLvVvPvLvLqKvLcAcRcDvYpSvGvFdDnSdIdQpSwFdFkYdSkRdKkNdFdMpKdPlSvHsQyGdYpPqHrRsNdFvQvEsEvIqEvFvLvNcAvIvFdPvNfGkAdAkYdCwMdGdRdMvNvSdDiCiWmYiLmYiTiLgDlSpQdPwDwQkTkLkEkIkLkMfSwEqLwDdPlAvVlMlDvQlFfYaMdKdDpGpVdTfAqKvDvVnTcRvEvSlGlIvRqDpLlIpPpGqSwVdIkDdAkThMgFdNpPrCgGwYiSkMmNkGtMaKhSp...
SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDSQPDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNQSSQKIEGFKRLDCQSAMFNDYNFVFTSFAKKAHFFEGTEKLLEVWFGSGDLRTIPRSEWDILLKDVQCSIISVTKTDKQEAYVLSE
3DZ5_2_k12
0
-4.6
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70931
Q0VCW3
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOC
GdNlSdEcEvDvYaPvNqGwTdWwLqGaDdEpNvNdPsEvMqRtVdRtCaAnIhIgPpSvDvMvLvHvIlSlTpNpCqRpTaAlElKsMsAlLvTvLvLcDvYvLgFdHpRlEvVlQlAqVqSaNaLcSvGqQdGdKdHvGtKgKhQhLdDpPvLvTvIvYsGsIsRvCnHnLsFcYvKrFpGnIdTdEpSvDvWvYvRvIsKsQvSsIsDnSvKsCsRnTvAsWnRvRvKvQd
GNSEEDYPNGTWLGDENNPEMRVRCAIIPSDMLHISTNCRTAEKMALTLLDYLFHREVQAVSNLSGQGKHGKKQLDPLTIYGIRCHLFYKFGITESDWYRIKQSIDSKCRTAWRRKQ
7YUG_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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s306
P53667
[CH0][Branch2][Ring2][P][NH0][C@H1][Branch2][Ring2][C][CH0][Branch2][Ring1][=N][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][=C][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][CH2][SH0][Ring1][#Branch1][CH1][=CH1][Ring1][=N][=OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring2][Ring1][=Branch2][=Branch1][C]...
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(C2=C(C)NCS2)cc1)C(C)(C)C)C(C)(C)C
VdLdReSaVdNpSpRvEaPkSaQkVeIkFeCfNaRqSePqRaVwVkLwPkVwWwLqNhFrDvGrEdPtQdPtYdPdTiLdPhPhGgTdGiRdRiIdHiSdYhRaGrHtLkWiLaFmRaDrApGpTqHrDdGgLkLdVwNpQnThEgLiFdVgPgSdLdNdVdDpGnQdPhIhFyAtNyIiTyLhPdVpYdTdLpKvEvRvCvLlQvVvVvRpSvLpVdKpPlEvNcYlRvRvLdDdIdVdRpSvLvYnEvDvLnEvDpHgPnNdVvQvKvDvLvEvRvLvTvQvEvRdVdLdRaSaVdNpSpRvEaPkSaQkVeIkFeCf...
VLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQE
4W9L_1_k12
1
-9.4
[0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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[0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
174
P00396
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5X1F_1_k12
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3A65_2_k12
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124886
Q8RQU9
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6RWD_2_k12
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753
Q5R6Y2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VDNSRTRPRVGHIQFLNCLPLYWGLARTGTLLDFELTKDTPEKLSEQLVRGDLDIGPVTLVEFLKNADDLVAFPDIAVGCDGPVMACVIVSQVPLDRLDGARVALGSTSRTSVRLAQLLLSERFGVQPDYYTCPPDLSLMMQEADAAVLIGDAALRANMIDGPRYGLDVHDLGALWKEWTGLPFVFAVWAARRDYAEREPVITRKVHEAFLASRNLSLEEVEKVAEQAARWEAFDEDTLAKYFTTLDFRFGAPQLEAVTEFARRVGPTTGFPADVKVELLKPL
7AN8_2_k12
0
-2.8
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753
Q8GTB6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2VI2_1_k12
0
-3.1
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447053
P01857
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6FGO_6_k12
0
-3.9
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3ZSV_2_k12
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Q50LF2
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1VRQ_5_k12
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57449
Q8UGL3
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4I7W_1_k12
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s572
O92972
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6IUF_2_k12
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8761
Q07889
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7NZU_1_k12
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174
O06834
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7LYY_2_k12
0
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447315
P77258
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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1GU1_2_k12
2
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s98
Q06852
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1I1L_2_k12
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s15
O94925
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CC(=O)NC1NNC(N[C@H]2CCN(C3NNC(NC(C)=O)S3)C2)S1
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6UJM_1_k12
1
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311
P15121
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2ACU_2_k12
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s17
O28951
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OCCN1CCN(CCS(O)(O)O)CC1
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2GX8_1_k12
2
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174
Q8TZE8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4PML_2_k12
0
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867
B1WPY4
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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6YMD_2_k12
0
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134828072
P23819
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CN1CNS(=O)(=O)c2ccc(CCc3ccc4c(c3)N(C)CNS4(=O)=O)cc21
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6FAZ_6_k12
1
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4867
Q07FI5
[CH2][Branch1][#C][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCOCCO
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6Q0E_3_k12
0
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176
P00698
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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8200
Q45499
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4G61_4_k12
0
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444205
Q02127
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7P5B_1_k12
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118986989
C1DMX5
[NH0][Branch1][C][H][Branch1][N][C@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCNC(O)(O)O
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DLNLKAHWMPFSANRNFHKDPRIIVAAEGSWLVDDKGRRIYDSLSGLWTCGAGHSRKEIADAVAKQIGTLDYSPGFQYGHPLSFQLAEKIAQMTPGTLDHVFFTGSGSECADTSIKMARAYWRIKGQAQKTKLIGRARGYHGVNVAGTSLGGIGGNRKMFGPLMDVDHLPHTLQPGMAFTKGAAETGGVELANELLKLIELHDASNIAAVIVEPMSGSAGVIVPPKGYLQRLREICDANDILLIFDEVITAFGRMGKATGAEYFGVTPDIMNVAKQVTNGAVPMGAVIASSEIYDTFMNQNLPEYAVEFGHGYTYSAHPV...
4UHO_6_k12
0
-3.2
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71299350
P0AD58
[CH3][C@@H1][Branch1][Ring1][CH2][CH3][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3]
CC[C@H](C)[N+](C)(C)C
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4JYX_1_k12
2
-5
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311
P05889
[C@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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2GON_1_k12
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2Z4O_2_k12
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445184
P12581
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4CZ0_3_k12
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s671
P61823
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8UAX_2_k12
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445395
A1WUH0
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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
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MSNHTYRVTEVVGTSPDGVDQAVRNAVTRASQTLRKLDWFEVTQVRGQIEDGQVAHWQVGLKLGFRLEESMSNHTYRVTEVVGTSPDGVDQAVRNAVTRASQTLRKLDWFEVTQVRGQIEDGQVAHWQVGLKLGFRLEES
6R1E_2_k12
2
-5.6
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5288845
O66512
[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
SdHdMdPdYcKpLpQvEvSlFvLlNvTlAqRqKvKvRvVfKwVkSwVwYaLfVpNvGgVdRiLdQiGaRgIfRpSdFdDdLdFfTwItLwLgEdDdGpKpQdQiTdLiVgYgKpHvAgItTdTdImVgPtHpEdRdLrEpIdSdHdMdPdYcKpLpQvEvSvFvLlNvTqAqRqKvKvRqVfKkVkSwVwYaLfVpNvGgVdRiLdQiGaRgIfRpSdFdDdLdFfTwItLwLgEdDdGpKpQdQiTdLiVgYgKpHvAgItTdTdIiVgPtHpEdRdLrEpId
SHMPYKLQESFLNTARKKRVKVSVYLVNGVRLQGRIRSFDLFTILLEDGKQQTLVYKHAITTIVPHERLEISHMPYKLQESFLNTARKKRVKVSVYLVNGVRLQGRIRSFDLFTILLEDGKQQTLVYKHAITTIVPHERLEI
5SZD_1_k12
0
-4.7
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s573
P0C6U8
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Branch2][CH1][Branch1][Ring1][OH0][CH3][OH0][H][CH0][=CH0][NH0][Branch1][C][H][CH0][=Branch2][Branch1][=C][=CH1][CH0][=N+1][Branch1][C][H][CH0][=Branch2][Ring2][=Branch1][=CH1][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][Ring1][CH2][CH3][=CH0][Branch2][Ring1][Ring1][CH1][=CH0...
CCc1c(C)c2cc3[nH+]c(cc4[nH]c(c(CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c4C)c4c5[nH+]c(cc1[nH]2)C(C)=C5[C@@H](O)[C@@H]4C(O)OC)C(C)=C3C(C)O
AdLdLdSpFpEpRpKvYlRlVdPaGdGlTaLdVpGdGrNcLpFqDsFdWaVdGvPvFgYrVqGgFpFlGnVvAqTlFcFvFlAvAvLvGlIvIvLlIqAvWvSqAcVvLvQvGpTdWdNdPqQqLpIrSkVaYaPaPaApLcEvYcGfLpGhGaAdPdLsAnKrGhGnLsWvQvIsIsTvIvCsAvTlGsAnFlVlSsWvAlLsRvEvVsEsIvCcRrKsLrGvIhGdYsHvIpPsFvAlFsAvFlAvIsLlAlYlLcTlLqVqLpFlRqPsVvMlMlGrAhWnGnYsAhFfPmYpGgIpWvTsHsLvDvWsVvSvNvTl...
ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGINGAEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLL...
2UXM_1_k12
1
-9.5
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s505
A7LXU3
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NC1NC=CC=C1NCc1cccc(-c2ccc3cc[nH]c3c2)c1
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2OHT_1_k12
1
-8.8
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439846
P12337
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
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3BEM_1_k12
0
-3.4
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64960
Q60053
[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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4AU0_2_k12
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s956
P42527
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5E9E_1_k12
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174
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8TX0_1_k12
0
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s169
P77844
[C@@H1][Branch2][Ring1][#Branch2][CH2][C@H1][Branch1][P][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][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][...
NC1=C2NCN([C@@H]3O[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
GdAdMdVlIdRdDaEqNcYpFcTcDvKvYpEvLdTpRgTaHdSpEvVlLvEvAvVcKvVpVqKpPaGwKaTeLeDeLeGaCqGfNlGnRsNnSvLvYsLnAlAsNrGrYhDqVyDeAyWeDhKqNdApMvSsIvAvNnVnEvRvIvKcSvIvEvNvLsDpNrLyHhTyRdVnVdDdLlNqNdLdTaFdDdRaQaYiDqFeIyLeSyTeVaVdLvMlFqLdEaApKvTsIpPvGvLsIlAvNrMvQvRnCrTyKdPqGqGgYkNyLkIyVkAyAfMaDaTeApDvYqPhCdTpVpGpFrPnFdAhFhKyEvGcErLvRvRv...
GAMVIRDENYFTDKYELTRTHSEVLEAVKVVKPGKTLDLGCGNGRNSLYLAANGYDVDAWDKNAMSIANVERIKSIENLDNLHTRVVDLNNLTFDRQYDFILSTVVLMFLEAKTIPGLIANMQRCTKPGGYNLIVAAMDTADYPCTVGFPFAFKEGELRRYYEGWERVKYNEDVGELHRTDANGNRIKLRFATMLARKK
2XVA_1_k12
1
-7.6
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5564
P30694
[ClH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][S][OH0][CH0][=CH0][Branch1][C][ClH0][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][Branch2][CH1][=CH1][Ring1][P]
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
GdFlLcTaGpKaReAeLeIeVeGdVdAqSaKcLqSaIlAsSvGlIqAlAqAlMlHlRvEvGhAyEhLyAaFyTeYdQaNaDvKvLrRlGvRvVvEqEvFsAqSvGvWsGnShRhPsEqLsCyFaPhCdDnVlAlDdDlSvQsIlElAvVnFcAvAsLvGvKvHvWdDvGaLhDaIeIyVeHaSeVwGfFdAfPdGlDqQcLqDdGdDdFlTvAvVrTdTdRpEvGrFlRvIvArHqDsItSlAaYvSsFqIvAsLnAcKvAsGrRvEvMrMnKfGpRvNlGwSeLyLeTyLeSaYaLcGlAlEpRdTnMdPhNrYcNhVs...
GFLTGKRALIVGVASKLSIASGIAAAMHREGAELAFTYQNDKLRGRVEEFASGWGSRPELCFPCDVADDSQIEAVFAALGKHWDGLDIIVHSVGFAPGDQLDGDFTAVTTREGFRIAHDISAYSFIALAKAGREMMKGRNGSLLTLSYLGAERTMPNYNVMGMAKASLEAGVRYLAGSLGAEGTRVNAVSAGPIRTLAASGIKSFRKMLAANERQTPLRRNVTIEEVGNAGAFLCSDLASGISGEILYVDGGFNTTAMGPL
4NR0_2_k12
2
-7
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444205
P60016
[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
DdKdIdCdLdGdHdHdAfVdSpNdGfTfKfVaNdTdLpTvEdRgGgVfEtVfVnNdAwTdEwTqVaEdRdTdNfVdPqRaIaCaSqKaGpKwRfTeVdDeLlGvQqCaGaLlLlGlTlIqTqGaPfPpQsCnDpQvFqLvEfFdSfAtDqLeIyIeEdReRpEnGySdDnVdCqYfPaGaKdFeVdNvEvEvAvLvRvQvIcLsRqEwSqGrGtIkDdKkEdTfMqGpFdTdYdSdGqIwRdTwNfGdAwTdSpAsCrRdRdSpGdStShFgYgApEfMwKtWaLiLfSgNrTaDfNlAdAwFfPdQwMdTkKdSkYgKw...
DKICLGHHAVSNGTKVNTLTERGVEVVNATETVERTNVPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKETMGFTYSGIRTNGATSACRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRKDPALIIWGIHHSGSTTEQTKLYGSGNKLITVGSSNYQQSFVPSPGARPQVNGQSGRIDFHWLMLNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSSVQVDANCEGDCYHSGGTIISNLPFQNINSRAVGKCPRYVKQESLMLATGMKNVPEIGLF...
4BSG_1_k12
2
-5.3
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753
Q796K9
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5QCF_2_k12
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s751
Q9HYT3
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174
510758
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4KLW_1_k12
0
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446996
P54645
[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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5T7S_1_k12
2
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445237
P00749
[C@@H1][Branch1][Ring1][SH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][SH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1S
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1OVW_2_k12
2
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753
Q60793
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2WBS_1_k12
0
-2.8
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s875
B4RNT1
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6YKK_2_k12
1
-8.1
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753
P69903
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8HQ5_2_k12
0
-2.9
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444205
Q3Z4C0
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5M63_4_k12
0
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s417
Q52424
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5US1_1_k12
1
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