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
92209620
Q9F7P4
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Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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LHKEPATLIKAIDGDTVKLMYKGQPMTYRLLLVDTPEFNEKYGPEASAFTKKMVENAKKIEVEFDKGQRTDKYGRGLAYIYADGKMVNEALVRQGLAKVAYVYKGNNTHEQLLRKAEAQAKKEKLNIWS
6XSE_1_k12
1
-7.8
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867
Q68T42
[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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ADIVVHPGETVNGGTLVNHDNQFVSGTANGVTVSTGLELGPDSDENTGGQWIKAGGTGRNTTVTANGRQIVQAGGTASDTVIRDGGGQSLNGLAVNTTLDNRGEQWVHGGGKAAGTIINQDGYQTIKHGGLATGTIVNTGAESSGQMVGGTAESTTINKNGRQVIWSSGMARDTLIYAGGDQTVHGEAHNTRLEGGNQYVHNGGTATETLINRDGWQVIKEGGTAAHTTINQKGKLQVNAGGKASDVTQNTGGALVTSTAATVTGTNRLGAFSVVAGKADNVVLENGGRLDVLSGHTATNTRVDDGGTLDIRNGGAATTV...
4KH3_1_k12
0
-3.1
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8117
P30405
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5YND_2_k12
0
-4.6
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8200
A2SXS5
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4X5Z_4_k12
0
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753
P07062
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2E8I_1_k12
0
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311
Q97W02
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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2QL7_1_k12
2
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679
P55201
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMfLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQaAqGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYqDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GB9_2_k12
0
-1.7
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s656
Q9UBT6
[CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch2][Branch1][C][NH0][Branch1][C][H][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH0][=CH1][CH0][=CH1][CH1][=CH0][CH0][=CH0][Ring1][=Branch1][CH0][=Branch1][#Branch1][=CH0][Ring2][Ring1][Ring2][Ring1][#Branch2][...
O=C1NC(N[C@H]2c3c(cc4ccc5cccc6ccc3c4c56)[C@@H](O)[C@H](O)[C@@H]2O)NC2=C1NCN2[C@H]1C[C@H](O)[C@@H](COP(O)O)O1
LdDdKpEpKvIlNvKpIlIlMcEvAvTcKpGpSaRlFqYvGvNvEvLvKvKvEvKvQvVlNvQvRvIlEvNvMlMvQvQvKlAvQpIdTdSvQvQlLlRvKvAlQvLvQvVlDvRvFvAlMvEvLvEvQvSpRdNdLlSqNwTkIkVkHkIkDfMfDaAqFqYqAvAqVlEvMcRvDvNpPvEvLcKvDqKdPwIeAfVeGdSdMqSqMfLtScTaStNhYvHnAlRvRvFlGvVdRgAhArMdPgGnFvIsAsKcRsLsCpPvQrLyIhIyVdPyPgNdFvDvKvYlRqAvVlSlKvEvVlKvEvIlLvAcDvYqDpPv...
LDKEKINKIIMEATKGSRFYGNELKKEKQVNQRIENMMQQKAQITSQQLRKAQLQVDRFAMELEQSRNLSNTIVHIDMDAFYAAVEMRDNPELKDKPIAVGSMSMLSTSNYHARRFGVRAAMPGFIAKRLCPQLIIVPPNFDKYRAVSKEVKEILADYDPNFMAMSLDEAYLNITKHLEERQNWPEDKRRYFIKNSVVFGTSAQEVVKEIRFRIEQKTTLTASAGIAPNTMLAKVCSDKNKPNGQYQILPNRQAVMDFIKDLPIRKVSGIGKVTEKMLKALGIITCTELYQQRALLSLLFSETSWHYFLHISLGLGSTHL...
4U7C_2_k12
1
-7.7
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753
O43293
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MRTVSTVAELRAALPREGVGFVPTMGYLHRGHLALVERARRENPFVVASVFVNPLQFGPGEDYHRYPRDLERDRALLQEAGVDLLFAPGVEEMYPEGFATRVQVEGPLTALWEGAVRPGHFQGVATVVARLFLLVQPQRAYFGEKDYQQLLVVRRMVRDLGFPVEVVGVPTVREEDGLALSSRNVYLSPETRKKAPVLYRALLAMREVAGQGGSVAEALRAGEEALRAVPEFRKDYLAIVHPETLLPLSDWVAGARGIVAGRFPEARLIDNLEVYP
1UFV_1_k12
0
-3.6
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62551
P0AEP7
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4B85_2_k12
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78225811
P19549
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NC1NC(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2N1
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1JU6_1_k12
1
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149445585
A0A348HAY2
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CC1NC=C(CO)C(C=O)=C1O
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2DDW_1_k12
0
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8117
Q838D6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7CWX_1_k12
0
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439357
P07711
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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5VU4_5_k12
2
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5284146
P00396
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3ABM_2_k12
1
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243
P71534
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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6A0Y_2_k12
0
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1567
P00388
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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6I4K_2_k12
0
-2.3
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444279
P58154
[CH2][Branch1][=N][CH2][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC[N+](C)(C)O
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SYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNEAGKLKNIILSVKEEIDNLEKNNIMNDEFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEK...
3I65_1_k12
0
-3.2
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174
P05162
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4CCJ_1_k12
0
-2.9
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445184
P11609
[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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5FKP_5_k12
0
-3.5
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526366
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5BO1_1_k12
0
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P0DOX5
[CH1][=Branch1][C][=OH0][CH3]
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1WEJ_2_k12
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447053
Q04760
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6MJ6_4_k12
0
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8C88_4_k12
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6452061
P02768
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7T9D_1_k12
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s688
Q9KGN8
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][=Branch2]
CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(O)O)[C@@H](CO)O[C@@H]1O
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PGAAEFAALRNRWVDQITGRNVIQAGDPDFAKAITALNNKAADSLAKLDAAAGRTSVFTDLSLAKDAEMVTTYTRLSQLATAWATPTAAVFGDAAVLAAIKAGLADANTLCYNDRKEEVGNWWSWEIGVPRALADAMVLLHAELSAAERTAYCAAIDHFVPDPWLQFPPKRGKITSVGANRVDLCQGIIIRSLAGEDPTKLNHAVAGLSQVWQYVTSGDGIFRDGSFIQHSTTPYTGSYGVVLLTGLSKLFSLLGGTAFEVSDPTRSIFFDAVEGSFAPVMINGAMADAVRGRSISREANTGYDLGASAIEAILLLARAM...
1RWH_1_k12
2
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66521681
P0AES2
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O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)c(O)c2O
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5Y2I_2_k12
1
-9.9
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7991
P29274
[CH0][=Branch1][C][=OH0][Branch1][Branch1][CH2][CH2][CH2][CH3][OH0][H]
CCCCC(=O)O
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6RZ8_1_k12
0
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s976
Q5XC60
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CC1NC=C(COP(=O)(O)O)C(CN[C@@](C)(CCC(=O)O)C(=O)O)=C1O
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1X29_1_k12
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753
Q8WZ42
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7JVH_1_k12
0
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s54
P80147
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COC1=CC(Cl)NC(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)N1
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7YD2_2_k12
1
-9
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444205
Q04957
[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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4DKO_2_k12
0
-4.2
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s670
Q9I685
[CH1][Branch1][Branch1][CH2][CH2][OH0][CH3][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][Ring1][=C]
COCCC1NNC(N)O1
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8CFM_5_k12
2
-5
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176
P55245
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3U37_1_k12
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753
P17707
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6WZU_1_k12
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s659
P36897
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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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1HTT_1_k12
1
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8117
P60016
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5KOQ_3_k12
0
-2.8
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128129137
P22557
[C@H1][Branch1][Ring1][OH0][H][CH2][CH2][NH0][Branch1][=Branch2][CH2][CH1][CH2][CH2][SH0][CH2][Ring1][Branch1][CH2][CH2][Ring1][=C]
OC1CCN(CC2CCSC2)CC1
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5QQY_2_k12
2
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s527
Q60187
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O=C(C1=CNCC=C1)c1cc2ccccc2[nH]1
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7B3M_1_k12
1
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445184
Q00001
[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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QLSGSVGPLTSASTKGATKTCNILSYGAVADNSTDVGPAITSAWAACKSGGLVYIPSGNYALNTWVTLTGGSATAIQLDGIIYRTGTASGNMIAVTDTTDFELFSSTSKGAVQGFGYVYHAEGTYGARILRLTDVTHFSVHDIILVDAPAFHFTMDTCSDGEVYNMAIRGGNEGGLDGIDVWGSNIWVHDVEVTNKDECVTVKSPANNILVESIYCNWSGGCAMGSLGADTDVTDIVYRNVYTWSSNQMYMIKSNGGSGTVSNVLLENFIGHGNAYSLDIDGYWSSMTAVAGDGVQLNNITVKNWKGTEANGATRPPIRV...
1RMG_2_k12
0
-3.7
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s400
P21158
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H]3CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](N5CNC6=C5NC(N)NC6=O)O[C@@H]4CO[P@](=O)(O)O[C@H]3[C@H]1O)CN2
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7LKQ_1_k12
1
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s149
P08515
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2EKA_1_k12
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s566
P43773
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1G3I_1_k12
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5994
O97776
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CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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7RAF_1_k12
1
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92209481
Q9WYT0
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O=c1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1
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HHMKIDILDKGFVELVDVMGNDLSAVRAARVSERDRHLIEYLMKHGHETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELCGRYSKLSYEFYIPSPERLEGYKTTIPPERVTEKISEIVDKAYRTYLELIESGVPREVARIVLPLNLYTRFFWTVNARSLMNFLNLRADSHAQWEIQQYALAIARIFKEKCPWTFEAFLKYAYKGDILMKIDILDKGFVELVDVMGNDLSAVRAARVSFERDRHLIEYLMKHGHETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELCGRYSKLSYEFYIPSPERLEGYKTTIPPERV...
3G4C_2_k12
1
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s40
P54689
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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3UZO_1_k12
1
-7.2
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16122526
P51449
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6D0V_4_k12
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174
P49189
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2RBC_1_k12
0
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162884050
Q8CM25
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4RVY_6_k12
2
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7171149
Q9BW91
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COC(=O)[C@H]1CCCC[C@@H]1C(=O)OC
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2XR6_1_k12
0
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284
P17202
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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FPIPARQLFIDGEWREPIKKNRIPVINPSTEEIIGDIPAATAEDVEVAVVAARRAFRRNNWSATSGAHRATYLRAIAAKITEKKDHFVKLETIDSGKPFDEAVLDIDDVASCFEYFAGQAEALDGKQKAPVTLPMERFKSHVLRQPLGVVGLISPWNYPLLMATWKIAPALAAGCTAVLKPSELASVTCLEFGEVCNEVGLPPGVLNILTGLGPDAGAPLVSHPDVDKIAFTGSSATGSKVMASAAQLVKPVTLELGGKSPIVVFEDVDIDKVVEWTIFGCFWTNGQIASATSRLLVHESIAAEFVDKLVKWTKNIKISD...
4V37_2_k12
0
-2.4
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32838
Q9KWU7
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=[NH2+]
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5L8C_5_k12
0
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58071244
Q04771
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444205
P29965
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86287499
P0C0Y9
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O=C(O)CCCc1cccc(C(=O)O)c1C(=O)O
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GYTVAVVGATGAVGAQMIKMLEESTLPIDKIRYLASARSAGKSLKFKDQDITIEETTETAFEGVDIALFSAGSSTSAKYAPYAVKAGVVVVDNTSYFRQNPDVPLVVPEVNAHALDAHNGIIACPNCSTIQMMVALEPVRQKWGLDRIIVSTYQAVSGAGMGAILETQRELREVLNDGVKPCDLHAEILPSGGDKKHYPIAFNALPQIDVFTDNDYTYEEMKMTKETKKIMEDDSIAVSATCVRIPVLSAHSESVYIETKEVAPIEEVKAAIAAFPGAVLEDDVAHQIYPQAINAVGSRDTFVGRIRKDLDAEKGIHMWV...
4R4J_1_k12
2
-7
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s30
P56817
[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][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCN[C@@H]54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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STAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICRTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYG...
1HSZ_1_k12
1
-9.9
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753
P27521
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GSHMLFDFENDQVPSNIHFLNARASIETYTGINGEPSKGLKLAMQSKQHSYTGLAIVPEQPWDWSEFTSASLYFDIVSVGDHSTQFYLDVTDQNGAVFTRSIDIPVGKMQSYYAKLSGHDLEVPDSGDVNDLNLASGLRSNPPTWTSDDRQFVWMWGVKNLDLSGIAKISLSVQSAMHDKTVIIDNIRIQPNPPQDENFLVGLVDEFGQNAKVDYKGKIHSLEELHAARDVELAELDGKPMPSRSKFGGWLAGPKLKATGYFRTEKINGKWMLVDPEGYPYFATGLDIIRLSNSSTMTGYDYDQATVAQRSADDVTPEDS...
4BQ4_2_k12
0
-3.2
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Q96562
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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284
P31697
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2OFB_1_k12
0
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s382
Q9UIF8
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CC1NC=CC=C1N[C@@H](C)c1ccc2c(c1)OCCCO2
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5L8U_2_k12
1
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439846
Q4D3W2
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
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5QY3_1_k12
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s882
P0A2K1
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2CLM_1_k12
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71398
Q9GKL7
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C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
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3ZQT_2_k12
2
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s741
Q9QZM2
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5SQO_1_k12
1
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753
P0A1F6
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4U2K_6_k12
0
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176
P19652
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3APX_2_k12
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Q8GIX7
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Q16539
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OCCOCCO
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MTAVEFIEPLTHEEGVSQATKLFVDTYGAAPEGVWAAPGRVNLIGEHTDYNAGLCLPIALPHRTFIALKPREDTKVRVVSGVAPDKVAEADLDGLKARGVDGWSAYPTGVAWALRQAGFDKVKGFDAAFVSCVPLGSGLSSSAAMTCSTALALDDVYGLGYGDSDAGRVTLINAAIKSENEMAGASTGGLDQNASMRCTEGHALLLDCRPELTPLENVSQQEFDLDKYNLELLVVDTQAPHQNDGQYAQRRATCEEAAKILGVANLRVTADGISKADDQFQALKETLDALPDETMKKRVRHVVTEIERVRSFVRAFAQGD...
6TEP_1_k12
0
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6503
Q76LV2
[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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MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYGNWPDQTAPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDL
6XEA_2_k12
0
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62551
Q57556
[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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MVILGVGYFLLGLILLYYGSDWFVLGSERIARHFNVSNFVIGATVMAIGTSLPEILTSAYASYMHAPGISIGNAIGSCICNIGLVLGLSAIISPIIVDKNLQKNILVYLLFVIFAAVIGIDGFSWIDGVVLLILFIIYLRWTVKNGSAEIEKNNPSVVFSLVLLIIGLIGVLVGAELFVDGAKKIALALDISDKVIGFTLVAFGTSLPELMVSLAAAKRNLGGMVLGNVIGSNIADIGGALAVGSLFMHLPAENVQMAVLVIMSLLLYLFAKYSKIGRWQGILFLALYIIAIASLRM
5JDN_3_k12
0
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753
P06756
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7V1I_2_k12
0
-3.3
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126
P06276
[CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2]
O=Cc1ccc(O)cc1
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4LKE_1_k12
0
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78798
P01584
[OH0][Branch1][=C][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCO
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METFLFTSESVNEGHPDKLCDQISDAVLDACLEQDPDSKVACETCTKTNMVMVFGEITTKATIDYEKIVRDTCRSIGFISDDVGLDADKCKVLVNIEQQSPDIAQGVHGHFTKRPEDIGAGDQGHMFGYATDETPELMPLSHVLATKIGARLTEVRKNGTCRWLRPDGKTQVTVEYYNDNGAMVPVRVHTVLISTQHDETVTNDEIARDLKEHVIKPIIPEKYLDDKTIFHLNPSGRFVIGGPHGDAGLTGRKIIIDTYGGWGAHGGGAFSGKDPTKVDRSGAYIVRQAAKSVVANGMARRALVQVSYAIGVPEPLSVFV...
6VD1_4_k12
0
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P9WNX1
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6T4Y_2_k12
1
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s994
P22303
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CN1CCC[C@H]1C1=CCC(=O)NC1
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3NH3_4_k12
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5288834
P29274
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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1T0F_2_k12
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284
P23221
[CH1][=Branch1][C][=OH0][OH0][H]
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5XSO_2_k12
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5232593
Q56078
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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5O1L_1_k12
0
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6503
P38894
[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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HMERPESELIRQSWRVVSRSPLEHGTVLFARLFALEPSLLPLFQGGGQFSSPEDSLSSPEFLDHIRKVMLVIDAAVTNVEDLSSLEEYLTSLGRKHRAVGVRLSSFSTVGESLLYMLEKSLGPDFTPATRTAWSRLYGAVVQAMSRGWDG
6H6J_3_k12
0
-3.4
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444205
P0C956
[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
TdLqPaVaIwEfAwKdGwNqKwFiFaYrSvNvNfGqTfEtFfFfIaRpGeVaAeYfQaQdEqYdNvSfDdYgTdDaPrLqAlNdVlDlNsClKvRlDcIlPvYlLcKvQlLlRvTgNaVeIyReTyYeAdVhDdPlTpKgDaHrDvEnCsMlKvLsLsDvDvAsGnIhYaLyIeTyDeLlSaAgPrSvElSaIaNaRqApDpPgAaWaNaTdDsLnYlKvRsYnTvSsVvIcDvAsFpAlKpYrSrNrVyIqGaFyFeAlGeNeEaVsAdNqDaNlNvNrTlNqSnIvAlYsVsKlAvAvVqRlDvMvKcSvYvIcKvSv...
TLPVIEAKGNKFFYSNNGTEFFIRGVAYQQEYNSDYTDPLANVDNCKRDIPYLKQLRTNVIRTYAVDPTKDHDECMKLLDDAGIYLITDLSAPSESINRADPAWNTDLYKRYTSVIDAFAKYSNVIGFFAGNEVANDNNNTNSIAYVKAAVRDMKSYIKSKDYRSSLLVGYATDDDAHIRADLADYLVCGDKESSIDMFGYNIYEWCGDSSFEKSGYKDRTEEFSKYPVPAFFSEYGCIDPKPRKFTDVAALYGPQMNDVWSGGIVYMYFQEANDYGLVSVSGDNVKTKEDFSYLSVQMQKVTATGVNSASYTASNTAVP...
8PE2_1_k12
0
-4.4
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12388
O53580
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC
FdTcRvWlFlMvSfTlNfHlKlDsIqGlVvLlYlLqFvTqGlGlLvVlGvLlIvSlVlAvFlTvVlYlMlRlMvElLlMlAaPfGaVgQfFqMqCaApEvHlLvEpSpGdLpVvKsGsFvFvQsSsLvWdPgShAdVnEvNrCgThPdNdGlHqLvWlNlVqMsIqTqGlHsGvIqLcMvMlFqFqVhVqIlPsAnLlFqGrGhFcGvNsYnFpMlPcLqHqIqGvAfPlDgMwApFdPsRvMlNnNsLvSlYvWvLlYsVvAvGlTnSvLlAsVvAvSqLqFcAfPqGwGaNpGrQhLgGgSdGsIqGhWnVlLqYfPp...
FTRWFMSTNHKDIGVLYLFTGGLVGLISVAFTVYMRMELMAPGVQFMCAEHLESGLVKGFFQSLWPSAVENCTPNGHLWNVMITGHGILMMFFVVIPALFGGFGNYFMPLHIGAPDMAFPRMNNLSYWLYVAGTSLAVASLFAPGGNGQLGSGIGWVLYPPLSTSESGYSTDLAIFAVHLSGASSILGAINMITTFLNMRAPGMTMHKVPLFAWSIFVTAWLILLALPVLAGAITMLLTDRNFGTTFFQPSGGGDPVLYQHILWFFGHPEVYIIVLPAFGIVSHVIATFAKKPIFGYLPMVYAMVAIGVLGFVVWAHHMY...
6PW1_1_k12
0
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90655273
P02945
[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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3C1R_1_k12
0
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1110
C7C422
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
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6V5M_2_k12
0
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8172
P29274
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8AK5_3_k12
0
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6UXO_3_k12
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447053
Q02127
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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P56817
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6HY1_1_k12
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