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
753
P13053
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGI...
1P8F_1_k12
0
-2.7
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s682
Q60793
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NC1NC(=O)C2=C(N1)N([C@H]1C[C@H](O)[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O1)CN2
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3EF5_1_k12
1
-8.2
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174
B2VH50
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8CO4_2_k12
0
-2.3
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174
O89050
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4OYU_1_k12
0
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753
P0CL66
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5FWE_1_k12
0
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9937291
P9WJJ3
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COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
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7JNI_3_k12
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5288834
P0DTD1
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753
P49759
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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445395
B9RU15
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6WLP_1_k12
1
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446996
P54635
[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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SKPFTVPILTVEEMTNSRFPIPLEKLFTGPSGAFVVQPQNGRCTTDGVLLGTTQLSPVNICTFRGDVTHIAGSRNYTMNLASLNWNNYDPTEEIPAPLGTPDFVGKIQGLLTQTTKGDGSTRGHKATVYTGSAPFTPKLGSVQFSTDTENDFETHQNTKFTPVGVIQDGSTTHRNEPQQWVLPSYSGRNVHNVHLAPAVAPTFPGEQLLFFRSTMPGCSGYPNMDLDCLLPQEWVQHFYQEAAPAQSDVALLRFVNPDTGRVLFECKLHKSGYVTVAHTGQHDLVIPPNGYFRFDSWVNQFYTLAPM
4OPO_4_k12
0
-4.1
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174
B8DUT6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVTKVLLVLELQGLQKDMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGRDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVDISSNTPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEADVLEVDQ...
7KB6_2_k12
0
-2.9
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90655273
P07700
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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STGQHPARYPGAAAGEPTLDSWQEPPHNRWAFAHLGEMVPSAAVSRRPGHALARLGAIAAQLPDLEQRLEQTYTDAFLVLRGTEVVAEYYRAGFAPDDRHLLMAVSKSLCGTVVGALVDEGRIDPAQPVTEYVPELAGSVYDGPSVLQVLDMQISIDYNEDYVDPASEVQTHDRSAGWRTRRHGDPADTYEFLTTLRGDGSTGEFQYCSANTDVLAWIVERVTGLRYVEALSTYLWAKLDADRDATITVDTTGFGFANGGVSCTARDLARVGRMMLDGGVAPGGRVVSEDWVRRVLAGGSHEAMTDKGFTNTFPDGSYTR...
3A65_1_k12
0
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3BMO_2_k12
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A4W515
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9IYH_2_k12
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174
O60885
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8Q34_2_k12
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16122526
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753
P0DOX7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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9GWT_4_k12
0
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174
Q9UIF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4NR9_1_k12
0
-2.3
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8117
Q2G0X7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GSHMTYPTNLEIIGGQGGSSFSFTGENNGASLEKIWVWVGGWQIKAVRAWLSDGRDETFGVPSGSHQEYVFTPGECFTSLSLWGNGAGTRLGAIKFKTNKGGEFFAHMTSWGLKTEYPMDVGSGYCLGIVGRGGSDIDCMGFMFLNAVQSTVLTNVNYPTINQLIPKVATEEIKSVSFENKTSVKQEQKVETSKKVIKTSSWSMTKSFSSTFSVEVSAGIPEIAEVSTGFSISFGVESTHSLEQTDEKNETLTTTVEVPPKKKVDVHITIGRASFDLPYTGTVKITCKNGSVLQYETKGQYKGVAYTDIKVNTVEKDL
4ZNR_4_k12
0
-3.3
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165627
P49419
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2NQL_1_k12
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s360
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3X1J_1_k12
1
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445318
P06745
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3HV5_2_k12
2
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8117
620442
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7KJ6_1_k12
0
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s458
P03300
[OH0][C@][Branch1][C][CH3][Branch2][Ring2][#Branch2][NH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=CH0][Ring1][=Branch2][CH0][=CH0][Branch1][=C][CH0][=CH0][Ring1][=Branch1][CH2][NH0][Branch1][C][H][CH0][Ring1][=Branch1][=OH0][CH0][=CH1][CH1][=CH1][CH2][CH0][Ring1][=Branch1][=NH0][Ring1][S][C@H1][Branch1]...
CN[C@@H]1CCO[C@](C)(n2c3ccccc3c3c4c(c5c(c32)N=C2CC=CC=C25)C(=O)NC4)[C@@H]1OC
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SKEPRELNREWLIVLSELGQGAFGIVYEASLSEPKAPEIQVAAKSLRKDAMDNEREELLEEALVMAQMEHANVVGLIGVITKGRPIYVVLEHMRNGSLKDYVMNKTCTPAQQVTWSRQVASGMAHIHSLGFIHRDLAARNVLLSASLTAKVADFGLARESTDSRGGNVPVRWTAPEALEDNIFSEKSDVWAFGVLMYEVYTKAAMPYTGWNNQRVWIEVTNGFRLPCPADCPLPVFKIMSMCWLHDRHERPSFETLVKALAALETDSD
8E4T_1_k12
1
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90255
Q60182
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCOCCO
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1D7C_2_k12
2
-5
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5487427
P00396
[CH0][=Branch1][C][=OH0][Branch2][Ring1][=Branch2][OH0][C@@H1][CH2][C@H1][N@+1][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring2][CH2][Ring1][Branch2][C@H1][C@@H1][Ring1][Branch2][OH0][Ring1][Ring1][C@@][Branch1][Branch2][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][Branch1][Branch2][CH0][=CH1][CH1][=CH1][SH0][Rin...
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
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5CXV_2_k12
1
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O60547
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446996
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4MOB_1_k12
1
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8178
P23930
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCO
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8AQ4_6_k12
0
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679
Q84KJ5
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6T71_1_k12
0
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6503
P18031
[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
MdAvSlMvEvMlEvKvEvFlEvQvIcDvKvSvGvScWlAqAvIlYvQvDvIlRqHvEpAaSdDdFaPdCqRvVlAcKpLpPpKvNnKpNvRqNaRpYdRpDpVfSaPfFhDpHvSfRaIqKfLqHpQdEdDpNgDrYdIhNrAwSgLwIfKaMdEpEvAlQrRwSiYaIiLfThQaGaPgLdPpNlTcClGlHvFvWvEsMsVcWvEvQlKqSfRqGeVeVeMeLeNeRdVcMdEaKpGrSdLgKlChAdQpYsWaPdQpKdEqEvKdEwMdIaFdEvDvTnNqLkKiLkTgLwIpSdEkDdIdKdSdYqYwTiVkRtQw...
MASMEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLAFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM
5KAD_2_k12
0
-2.8
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444205
P34205
[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
EdLpPkSdLkCfMdLlNdNqSfFwYiYwMiKdGaGdApNwIiFkLtIkRgVkSdDqVdSdVpLdMdKpEvYpDwVdSwVaYlEdPlEvDcLcGcNqCqLdNpKdSpDrSvSsWvAvIvHvWvFlScIvAlLlGvHdDdWsLhMpDaPgPtMwLtCwRhNgKcTvKdKqEqGaSgNkIiQkFdNkIqSaKlAdDpEpSrRvVvYvGnKvKsIsRvNvGsMvRcHvLrFpRvGpFhYhDdPpChEdEhGpKgVtCmYmViTiImNtQiCpGpDrPnSnScFpEcYcCpGpTvNvYnLvSvKsCgQd
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7QU1_2_k12
0
-4.1
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6503
P08397
[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
DdQvFlRvAvIcIlEpSdPpEcGnAqGqHpVaGwYdQfYpRvRpNdTpGpSgTdMtRgMgVsSvDvVvLvDvElRaVaSeLlWqDcFqHqCaDdPpSvGrNhVhIdQaPaGdPlNpVdDaSsRqQvYsLvQqAvArIqDvYvVqSlSvNvGvGaGdTeIyTeIhPdAaGpYgTeWhYeLhGqSdYaGdVdGaGaIcAvGlHvSqGeIrIhQeLhRaSaNrVyNeLyNaIyEaGeReIyHeLyShPcFnFcDaLqKhPaFyQeVyFyVeGdFfDrNhGsDdPlAvSpStGdNaLhEeNnCyHeIyYeGyHqGyVeVyDeFd...
DQFRAIIESPEGAGHVGYQYRRNTGSTMRMVSDVLDERVSLWDFHCDPSGNVIQPGPNVDSRQYLQAAIDYVSSNGGGTITIPAGYTWYLGSYGVGGIAGHSGIIQLRSNVNLNIEGRIHLSPFFDLKPFQVFVGFDNGDPASSGNLENCHIYGHGVVDFGGYEFGASSQLRNGVAFGRSYNCSVTGITFQNGDVTWAITLGWNGYGSNCYVRKCRFINLVNSSVNANHSTVYVNCPYSGVESCYFSMSSSFARNIACSVELHQHDTFYRGSTVNGYCRGAYVVMHAAEAAGAGSYAYNMQVENNIAVIYGQFVILGSDV...
2X6X_4_k12
0
-2.2
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Q9Y3Q4
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MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
5NVE_1_k12
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679
Q8N1Q1
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4QSJ_1_k12
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s150
C4Z158
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243
P04050
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
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P94968
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753
Q9Y253
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7U7X_1_k12
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Q47RJ6
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8CWK_2_k12
2
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439352
Q28811
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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7VJK_1_k12
0
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62551
P0DTC1
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OCCOCCOCCOCCOCCO
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8DRU_2_k12
0
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s45
C3LLS7
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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4OT8_2_k12
1
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90655273
O48652
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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5ZM0_3_k12
0
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s77
P29476
[NH0][Branch1][N][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH2][CH0][=CH0][Ring1][=N][NH0][Branch1][C][H][CH1][Branch1][=C][CH2][C@@H1][Branch1][C][CH3][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][Branch1][C][H][CH0][Ring1][#C][=OH0]
C[C@H](CC1NC(=O)C2=C(N1)N(c1ccccc1Cl)NC2)C(F)(F)F
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LLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQKK
3K3E_1_k12
1
-9.1
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s11
Q6ZQ29
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CN[C@@H]1CCO[C@](C)(n2c3ccccc3c3c4c(c5c(c32)N=C2CC=CC=C25)C(=O)NC4)[C@@H]1OC
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2GCD_1_k12
1
-11.8
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753
Q06065
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TPSTLAASSAIIHDIIRGLADTTAARVRTDAEATARASTDFGTNATADDAARPAAVFYPSCAADIAALLRASSASASPFPVSARGRGHSTRGQATAPGGVVVDMASLAVTSASARLAVSVDGRYIDAGGEQLWVDVLHAALAHGLTPRSWTDYLRLTVGGTLSNAGISGQAFRHGPQISNVLELDVVTGTGDMVTCSKEKDADLFDAVLGGLGQFGIITRARIPLAPAPARARWLRLLYTGAADLTADQERLIADDERRGGALAGLMDYVEGSVVTDDAARIAALAEEAGGVLYFLEGAVYYGGASDTTAADVDKRVDVM...
8QVT_3_k12
0
-3.4
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8117
Q02127
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SHMREIIERVKEKTTIPVYERTIENVLSAIQASGDVWRIVDLSEEPLPLVVAVVTALYELGYVAFENNQVILTRKGKELVEKYGIGPRADYTCSHCQGRTVEIDAFSELLEQFKEITRDRPEPAHQFDQAYVTPETTVARVALMHSRGDLENKEVFVLGDDDLTSVALMLSGLPKRIAVLDIDERLTKFIEKAADEIGYENIEIFTFDLRKPLPDYALHKFDTFITDPPETVEAIRAFVGRGIATLKGPGCAGYFGITRRESSLDKWREIQRVLLNEFGVVITDIIRNFNEYVNWGYVEETRAWRLLPIKVKPSYNWYKS...
5XNC_4_k12
0
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s286
Q5R774
[CH0][Branch1][O][C@H1][CH2][CH2][NH0][Branch1][C][H][OH0][Ring1][=Branch1][=CH1][CH1][=CH0][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][CH1][=CH1][Ring1][P]
CC(=O)Nc1ccc([C@H]2CCNO2)cc1
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6FFM_1_k12
0
-4
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62551
P50128
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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KNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTAKIWHLCAISLDRYVAIQNPSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEAQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLNSAVNPLVYTLFNKTYRSAFSRYIQCQYKEADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDADILVGQ...
8JT8_4_k12
0
-3.1
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753
A7IQH5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4E45_1_k12
0
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8117
Q16539
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4KL4_2_k12
0
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18907
P30043
[CH2][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][OH0][CH0][Branch1][#Branch1][NH0][Branch1][C][H][OH0][H][=OH0]
O=C(NO)OCc1ccccc1
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7B9N_2_k12
2
-7
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174
P30107
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5ZFG_1_k12
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176
P50120
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4EDE_2_k12
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s398
I6Y9J2
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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)C2NCN1
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5ZU9_1_k12
1
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176
Q96MU7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6R62_2_k12
0
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71819717
P48740
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Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(=O)O)cc3)cc2C(=O)O)cc1
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SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVIC...
4JU3_1_k12
1
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1567
P05844
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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GRFSRNLKDRLESNNYEEMELPPPTKGVIIPVVHTVESAPGEAFGSLLVIIPGAYPELLDPNQQVLSHFKNDTGCVWGIGEDIPFEGDDICYTALPLKEIKKDGNIVVEKVFAGPAMGPSCQLGLSLLVNDIDKGVPRMVFTGEIANDEETIVPICGVDIKAIAAHEHGLPLVGCQPGVDEVVANTSLASHLIQSGALPVQKA
4IZJ_1_k12
0
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5280961
Q76L33
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1X7R_1_k12
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447315
P03950
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4AOH_2_k12
0
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447053
P26876
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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8GK6_2_k12
0
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878
Q9Z2X8
[CH3][SH0][H]
CS
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4Q5Q_1_k12
0
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679
P25006
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5M69_1_k12
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130737225
P29476
[C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][Branch1][Ring1][CH1][=OH0][CH2][OH0][H]
CC(=O)N[C@@H](C=O)CO
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8GBT_8_k12
0
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8117
Q49XZ6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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AFELPNLPYGFRALEPHIDQQTMEIHHDKHHNTYVTRLNAAVEGTDLESKSIEEIVANLDSVPENIQTAVRNNGGGHLNHSLFWELLTPNSEEKGTVVDKIKEQWGSLDAFKEEFANQAEARFGSGWAWLVVNDGKLEIVTTPNQDNPLTEGKTPILGLDVWEHAYYLKYQNKRPDYISAFWNVVNWEKVDELYNAAKHHHH
7WNK_1_k12
0
-3
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s41
P00808
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLMDEEDMDDVVDADEYLIP
2ITX_1_k12
2
-6.5
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8172
Q8VQF6
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4L77_3_k12
0
-2.7
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s70
P50264
[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
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PAKKKVIIIGAGIAGLKAASTLHQNGIQDCLVLEARDRVGGRLQTVTGYQGRKYDIGASWHHDTLTNPLFLEEAQLSLNDGRTRFVFDDDNFIYIDEERGRVDHDKELLLEIVDNEMSKFAELEFHQHLGVSDCSFFQLVMKYLLQRRQFLTNDQIRYLPQLCRYLELWHGLDWKLLSAKDTYFGHQGRNAFALNYDSVVQRIAQSFPQNWLKLSCEVKSITREPSKNVTVNCEDGTVYNADYVIITVPQSVLNLSVQPEKNLRGRIEFQPPLKPVIQDAFDKIHFGALGKVIFEFEECCWSNESSKIVTLANSTNEFVE...
1YY5_1_k12
1
-14.3
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s409
P00504
[C@H1][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch2][Ring1][O][NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH2][C@@H1][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][H][H][C@@H1][Branch2][Ring1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][C@@H1][Bran...
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
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3MU3_2_k12
2
-6.8
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974
P13491
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
NC(=O)C(=O)O
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AALKDQLIHNLLKEEHVPQNKITVVGVGAVGMACAISILMKDLADELALVDVMEDKLKGEMMDLQHGSLFLRTPKIVSGKDYSVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPHCKLLVVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHALSCHGWILGEHGDSSVPVWSGMNVAGVSLKTLHPELGTDADKEQWKQVHKQVVDSAYEVIKLKGYTTWAIGLSVADLAESIMKNLRRVHPISTMLKGLYGIKEDVFLSVPCVLGQNGISDVVKVTLTSEEEAHLKKSAD...
3H3F_3_k12
0
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753
O30124
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3JZ1_2_k12
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s491
Q6TMK4
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CCN1NNNC1NCc1cccs1
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7FNL_1_k12
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79718
Q39VG2
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1176
P00918
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3MSF_1_k12
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8172
P00525
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4OMN_3_k12
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s790
Q8DIQ1
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2VJH_2_k12
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13846039
Q9ZUF4
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3SRE_1_k12
0
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s485
Q91ZW2
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4CLR_1_k12
1
-11.7
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s71
P0ABQ6
[CH2][Branch2][Ring1][=Branch1][NH0][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][=Branch2][CH2][SH0][CH2][CH2][CH2][CH2][OH0][H][CH2][Ring1][#C][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring1][Branch2][NH0][Branch1][C][H][H]
NC1NCNc2c(CN3C[C@H](CSCCCCO)[C@@H](O)C3)c[nH]c21
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4WKO_1_k12
1
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174
P40337
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6HAY_1_k12
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753
P24941
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6TN6_2_k12
0
-2.8
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4EG3_1_k12
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5288834
Q8RNT4
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4HX0_1_k12
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79025
Q9Y2J2
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6I1U_1_k12
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176
P14489
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
AdSeRfLeYkTeLfVeLwVqLdQaPlQfRkViLkLwGkMaKfKcRdGdFpGlAhGqRaWtNgGgFwGmGtKgVaQdEdGpEgTdInEvDrGrAnRqRvErLcQcEvEaSfGvLkTgVaDdAdLkHaKfVaGeQwIeVwFeEaFaVpGpEdPpEyLiMyDtVyHtVyFiCyThDnSgIiQdGdTgPtVdEdSdDnEgMiRdPmCdWmFaQgLvDvQgIdPpFcKvDrMhWqPvDcDcSvYpWcFvPvLcLvLsQvKsKwKgFkHyGkYyFfKyFhQhGpQrDhTdItLpDdYmTdLmRdEtVdDpThVd
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
5FSN_1_k12
0
-3.1
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5287955
P02550
[CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][=CH0][Ring1][N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][#Branch2][C@@H1][Branch1][N][NH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][CH2][SH0][H][H][CH2][CH2][Ring2]...
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CS)CC2
RdEaCeIeSeIeHaVeGaQdAvGsVlQvIlGvNvAqClWvEvLlYvCcLvElHvGvIqQpPqDqGaQgMhPcDqSlFqNvTnFfFwSpEpTpGdApGtKgHtVaPgRlAyVaFyVeDyLqEdPcTvVvIlDvEvVcRcTpGpTrYnRvQnLrFyHdPpEvQsLyIyTyGhKhEdDhAlApNqNdYlAlRcGlHqYpTpIrGpKvEvIcIlDvLvVnLvDvRvInRvKvLsAcDvQvCpTpGdLhQaGaFySeVyFeHaSeFqGgGgGgTnGrSqGrFnTvSlLnLnMlEvRvLvScVvDvYpGpKpKhSaKyLeEyFeSy...
RECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFSVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLIGQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNA...
1SA0_1_k12
1
-8.4
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8134
Q08345
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
SdWdEaIaDdPcKvDqLwTdFfLdKaEwLpGaTaGdQqFqGgVtVkKtYwGtKdWgRnGpQdYaDiVkAiIkKdMqIgKdEpGpSfMwSpEpDvEvFcIvEvEpAvKvVlMqMqNpLqSdHdEpKqLaVfQhLfYpGhVkChTdKpQdRpPpIiFmItIiTtEhYdMaAvNqGaCfLqLlNvYvLlRqEvMcRvHvRpFdQdTlQvQlLlLlEqMqClKlDsVaClEvAsMlElYsLcEvSvKvQqFfLaHqRqDdLdAaArRnNqCwLgVaNhDpQvGgVrViKhVgShDnFgGpLrSvRvYtVgLdDdDcElYdTpSp...
SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEN
5KUP_2_k12
0
-3.3
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25228895
Q3YY33
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2AOF_1_k12
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445395
P00363
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8900
P23687
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445184
P12821
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