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
3052754
Q9VWX8
[CH1][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][NH0][Branch2][Ring1][C][CH2][CH2][NH0][Branch1][C][H][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH0][Ring1][#Branch1][SH0][Ring2][Ring1][Branch2]
CN1CCN(NCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
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KLKQDTIDRLTTDTYFTEKEIRQWHKGFLKDCPNGLLTEQGFIKIYKQFFPDGDPSKFASLVFRVFDENNDGAIEFEEFIRALSITSRGNLDEKLHWAFRLYDVDNDGYITREEMYNIVDAIYQMVTPQKRVDKIFDQMDKNHDDRLTLEEFREGSKADPRMVQALSLG
5FYX_2_k12
1
-7.6
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s13
O00834
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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HHHHHMQSRNNNNLKGIDVSNWKGNINFESVKNDGVEVVYIKATEGNYFKDKYAKQNYEGAKEQGLSVGFYHFFRANKGAKDQANFFIDYLNEIGAVNYDCKLALDIETTEGVGVRDLTSMCIEFLEEVKRLTGKEVVVYTYTSFANNNLDSRLGNYPVWIAHYGVNTPGANNIWSSWVGFQYSENGSVAGVNGGCDMNEFTEEIFIDSSNFNLDNATTKNVSTKLNIRAKGTTNSKIIGSIPAGETFKIKWVDEDYLGWYYVEYNGVVGYVNADYVEKLQMATTYNVSTFLNVREEGSLNSRIVDKINSGDIFRIDWVD...
4KRT_2_k12
2
-5.8
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s27
P68136
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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8CFL_1_k12
1
-12.6
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14257
P02945
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
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6GAD_5_k12
0
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92332561
P49841
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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)[nH]1
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2VSN_1_k12
1
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7156966
P02699
[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
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1HZX_8_k12
0
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174
P0DOX7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6O4B_4_k12
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444205
P11838
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7BD5_2_k12
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753
P30043
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5I95_2_k12
0
-2.4
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4369116
Q65900
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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5ADD_2_k12
1
-7.7
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82296
Q9HZK1
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][CH2][CH2][OH0][H]
CCCCCCCCOCCO
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HHHHANKEATRNAAALFSVDYKAFLNEVDNLNKRMGDLRDINGEAGAWARIMSGTGSASGGFSDNYTHVQVGVDKKHELDGLDLFTGFTVTHTDSSASADVFSGKTKSVGAGLYASAMFDSGAYIDLIGKYVHHDNEYTATFAGLGTRDYSTHSWYAGAEAGYRYHVTEDAWIEPQAELVYGSVSGKQFAWKDQGMHLSMKDKDYNPLIGRTGVDVGKSFSGKDWKVTARAGLGYQFDLLANGETVLRDASGEKRIKGEKDSRMLMSVGLNAEIRDNVRFGLEFEKSAFGKYNVDNAVNANFRYSF
3SLO_1_k12
0
-4.7
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s1067
P0DTC1
[NH0][Branch1][C][H][CH0][Branch2][Ring2][#C][CH0][Branch2][Ring2][#Branch2][NH0][Branch1][P][CH2][CH0][=CH1][CH0][=CH0][Branch1][=Branch1][OH0][CH2][OH0][Ring1][Branch1][CH1][=CH1][Ring1][=Branch2][CH2][CH1][NH0][Branch1][C][H][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][OH0][Rin...
NC(=O)C1=COC(CN(Cc2ccc3c(c2)OCO3)C(=O)C2=COC(CN(Cc3ccc4c(c3)OCO4)C(=O)C3=COC(CCl)N3)N2)N1
AdGdIpTaGaTwWkYdNfQpLpGfSkTiFwIgVwTdAaGdAqDcGwAkLiTwGtTwYiEaSgAnVvGpNdApElSgRiYwVtLkTiGwRgYwDdSnApPdAdTpDpGqSdGfTiAwLiGkWiTkVtAqWnKdNdNpYhRdNhAqHqSkAmTkTmWwStGfQtYwVhGdGdApEwAiRkItNkTtQkWmLkLiTaShGdTdTdEpAvNcArWvKvSrTiLdViGdHiDtTmFmTtKnVdKrPd
AGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKP
6AVK_1_k12
1
-9.3
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79025
P43379
[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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1PEZ_2_k12
2
-5.3
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176
P42556
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4CM3_4_k12
0
-2.1
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8172
P60016
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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KLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPGSGLYSNLQQYDLPYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLLRLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVMADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLEVEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESLVELLGWTEEMRDLVQRETG
5D7N_5_k12
0
-3.9
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
SdTkGaSkAwTkTwTwPqIlDdSqLlDsDqAfYiIwTtPwVkQfIwGaTvPvAtQdTiLfNtLaDgFeDkTlGpSaSwDaLaWeVfFeSaSpElTaTdApSvElVaDdGqQgTrIhYdTyPqSvKpSgTpTqAkKdLwLdSpGpAkTkWfSkIdSaYdGpDvGrSwSiSwSiGaDgVwYiTfDtTwVmSdVgGrGnLlTiVfTgGrQaAiVyEhSyAtKnKyVtSdSnSvFvTnEvDrSnTrIhDgGtLyLqGyLnAfFaSqTvLrNaTgVmSpPpTdQgQgKgTgFpFlDvNrArKqAvSvLaDcSaPsVkFwTkAdDa...
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
3WZ6_1_k12
0
-2.9
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s695
Q04609
[OH0][=CH0][Branch2][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH0][CH0][=Branch1][=Branch2][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1]
O=C(NC1=c2ccccc2=CNC1)[C@@H]1CCNc2ccc(Cl)cc21
SdGaFdRdKqMdAaFpPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLfAfCdYaNnGrSgPtSdGdViYgQmCwAtMlRfPpNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GG6_2_k12
1
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12309460
P05102
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s777
P02945
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1JA1_3_k12
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6503
Q4WUR1
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3W6E_2_k12
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176
P50120
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4QZU_1_k12
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446996
P06276
[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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1JSI_2_k12
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90255
P04035
[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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6AFS_1_k12
0
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444205
P11797
[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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1UR9_2_k12
2
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8200
P28720
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6FSO_3_k12
0
-4.1
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679
Q9NP87
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7LDX_3_k12
0
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123663890
Q939D2
[CH2][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH2][C@H1][OH0][C@H1][Ring1][Ring1][CH2][CH1][=CH1][CH2][CH3]
CCC=CC[C@@H]1O[C@@H]1CC=CCCCCCCCC(=O)O
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4H6B_3_k12
1
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679
P29474
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QON_4_k12
0
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381087
Q4D3W2
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][C][IH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Ring1][=C][H]
O=C(O)c1[nH]c(=O)[nH]c(=O)c1I
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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W1N_3_k12
1
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s3
P04585
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STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGCIFG...
3OQ6_1_k12
1
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5QBP_1_k12
0
-2.4
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445395
O66841
[CH0][=CH0][Branch1][P][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Ring1][=Branch2][H][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][CH3][=CH0][Branch1][C][CH3][CH1][=CH0][Ring1][Branch2][NH0][Ring2][Ring1][Branch1][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1]...
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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RSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSPEEIIDWVDKSTLRGRGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTFKDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEEAKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRLKPPYPVQKGLWGKPTVVNNVETIANVRFIISMGWEEYRYIGPSDYAGPKLFPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFSSEELDIPMDYSPLGFGGTGT...
9FIH_1_k12
1
-10.1
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s914
P00749
[CH1][=CH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][SH0][CH0][Ring1][=Branch2][=CH1][CH0][Branch1][S][CH0][Branch1][N][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][=OH0][=CH1][Ring2][Ring1][=Branch1]
NC1Nc2ccc(C(=O)NCC(=O)O)cc2S1
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IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKEE
4H42_2_k12
1
-7.2
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1102
P9WKZ3
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8A0G_4_k12
0
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259994
Q5R941
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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4MSP_1_k12
0
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445184
Q8WZA1
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5GGP_2_k12
0
-4.5
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753
Q62636
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3X1Z_1_k12
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P0DUD9
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6PML_2_k12
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753
P00374
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7QLI_2_k12
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3N98_4_k12
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Q02127
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CC(=O)Nc1ccccc1CC(=O)O
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MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
5RHO_2_k12
0
-4.9
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753
Q58256
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HHHMLHLLEQIRAYCETCWEWQEAHEPNPMPAPVEHQICPAVCVLMKLSFDEEHRHAMNELGGLQAIAELLQVDCEMYGLTNDHYSITLRRYAGMALTNLTFGDVANKATLCSMKGCMRALVAQLKSESEDLQQVIASVLRNLSWRADVNSKKTLREVGSVKALMECALEVKKESTLKSVLSALWNLSAHCTENKADICAVDGALAFLVGTLTYRSQTNTLAIIESGGGILRNVSSLIATNEDHRQILRENNCLQTLLQHLKSHSLTIVSNACGTLWNLSARNPKDQEALWDMGAVSMLKNLIHSKHKMIAMGSAAALRN...
5Z8H_1_k12
0
-3.1
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s225
P58154
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NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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3QLS_3_k12
1
-9.4
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s827
Q6DN04
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6CBH_2_k12
1
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s723
O92972
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O=C1NCN(Cc2c(F)cc(F)cc2F)c2ccc(Oc3cccc(C(=O)NC4=CC=CNC4)c3C(F)(F)F)cc21
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SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVI...
4JTZ_2_k12
1
-11.3
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s636
Q02127
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CC(=O)C1=C(c2ccc(C(=O)N3CCOCC3)cc2)SC(NC(=O)[C@H]2CNCCN2)N1
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6HID_1_k12
1
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5327006
P07738
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2HHJ_3_k12
1
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3776
P50264
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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6VY4_2_k12
0
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679
P0A962
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5M78_2_k12
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1110
P00183
[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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1H6C_2_k12
0
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8058
986717
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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8B1F_2_k12
0
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s17
Q9BPX1
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
PdIkNdIkRdRfAdTaIlNlDcIvIqClMvQqNvAlNcLvHvNfLpPpEdNhYdMdMnKvYvYlMcYvHqIcLvSvWqPvEqAqSkFmVfAmTkTfTaTdLdDpCvDdGaRdTfIfKdLpDdPsTqYtLsAtPgGrEiKgLtVfGwYmVwLgVkKdMwNdDdDpPdNpEdPfPtNeGiHeItTpSdLiSgVgMhRpTvYpRpRpMpGcIpArEvNvLrMvRlQsAnLlFlAcLsRcEpVvHvQnAhEqYkVySkLyHkVaRfQpSvNpRpAvAvLcHcLrYcRcDvTvLvAvFkEdVfLdSdIfEqKqSqYdYdQpDvGg...
PINIRRATINDIICMQNANLHNLPENYMMKYYMYHILSWPEASFVATTTTLDCDGRTIKLDPTYLAPGEKLVGYVLVKMNDDPNEPPNGHITSLSVMRTYRRMGIAENLMRQALFALREVHQAEYVSLHVRQSNRAALHLYRDTLAFEVLSIEKSYYQDGEDAYAMKKVLKLEELQISNFTHRRLNEEKLEDDLESDLL
6O07_5_k12
2
-5.5
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64960
D3ZHH1
[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
DdEaCcAvLpGdAdNaPqCqEpHpApGwKdCwLdNdTdLvGvSgFtEfCtQhCdLdQaGqYaTdGdPrRrCrEpIdDgVdNfEqCcIpSvNvPqCaQdNdDpAwTdCwLdDgQdIrGnEhFiQqCiIdChMdPaGqYfEdGdVrYrCsEpIdNrTdDpEpCcApSvSvPqCaLpHdNpGwRdCwVdDdKdIgNnEdFiLqCtQhCaPdKaGqFfSdGdHrLsCsQdShGgRdLdSdSwSkIkFkQwLkRaLfQfEwFkAaNfEpRqGqMaLfApNvGrRdPhCdEvPpGwCfRqTkFkFkRkIkCaLkKdHfYdQdApTp...
DECALGANPCEHAGKCLNTLGSFECQCLQGYTGPRCEIDVNECISNPCQNDATCLDQIGEFQCICMPGYEGVYCEINTDECASSPCLHNGRCVDKINEFLCQCPKGFSGHLCQSGRLSSSIFQLRLQEFANERGMLANGRPCEPGCRTFFRICLKHYQATFSEGPCTFGNVSTPVLGTNSFVIRDKNSGRNPLQLPLNFTWPGTFSLNIQAWHTPGDDLRPETSPGNSLISQIIIQGSLAVGNWKSDEQNNTLTRLRYSYRVVCSDNYYGDSCSRLCRDDHFGHYECQPDGSPSCLPGWTGYCDQPICLSGCHEQNGYCS...
4XLW_2_k12
0
-4.3
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s74
P05889
[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][C...
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
VdGdRqReAaLeIeVeLqAdHdSlEdRcTvSdFlNlYvAlMlKvEvAlAvAvAvAlLsKvKvKqGrWhEhVyVhEyScDdLcYnAvMvNvFhNdPlIdIdSdRvKqDqIfTdGdKdLqKpDdPpApNdFdQdYvPlAvErSlVqLvArYvKvEvGpHgLgSnPvDvIlVvAvEvQlKvKsLlEvArAhDqLeVyIeFyQrFaPeLqQdWpFlGdVgPdArIsLvKnGsWnFlEvRsVnFcIhGeEpFsAqYaThYlAqAcMfYfDqKsGaPdFsRqSsKhKaAyVeLySeIyTeTyGqGaSfGpSvMlYqSpLcQpGhIp...
VGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFRSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKARKVGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFN...
8PQN_2_k12
1
-12.3
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723
O31158
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P35505
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1QCN_1_k12
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753
P26265
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3JYF_2_k12
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8200
P84751
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3W6O_1_k12
0
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176465
P05979
[C@H1][Branch1][Ring2][CH2][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]1O[C@H](CO)[C@@H](O)[C@@H]1O
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4FFG_1_k12
0
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s693
P9WKZ3
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867
P48491
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64960
Q62997
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6VPJ_2_k12
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90008
Q9UKK3
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8T24_3_k12
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447053
P0DTC2
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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7Z0X_3_k12
0
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679
Q01651
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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3ZBG_2_k12
0
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174
Q9F234
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6YY9_1_k12
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8117
P50401
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6K54_3_k12
0
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s94
Q9H2K2
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH1][=CH1][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1C=COCC1
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5PY7_1_k12
0
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753
P46881
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ASPFRLASAGEISEVQGILRTAGLLGPEKRIAYLGVLDPARGAGSEAEDRRFRVFIHDVSGARPQEVTVSVTNGTVISAVELDTAATGELPVLEEEFEVVEQLLATDERWLKALAARNLDVSKVRVAPLSAGVFEYAEERGRRILRGLAFVQDFPEDSAWAHPVDGLVAYVDVVSKEVTRVIDTGVFPVPAEHGNYTDPELTGPLRTTQKPISITQPEGPSFTVTGGNHIEWEKWSLDVGFDVREGVVLHNIAFRDGDRLRPIINRASIAEMVVPYGDPSPIRSWQNYFDTGEYLVGQYANSLELGCDCLGDITYLSPVI...
3X3X_1_k12
0
-4
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s12
Q9L4T0
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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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LMLARQLPLKSVALILAGGRGTRLKDLTNKRAKPAVHFGGKFRIIDFALSNCINSGIRRMGVITQYQSHTLVQHIQRGWSFFNEEMNEFVDLLPAGTADAVTQNLDIIRRYKAEYVVILAGDHIYKQDYSRMLIDHVEKGARCTVACMPVPIEEASAFGVMAVDENDKIIEFVEKPANPPSMPNDPSKSLASMGIYVFDADYLYELLEEDDRDENSSHDFGKDLIPKITEAGLAYAHPFPLSCVQSDPDAEPYWRDVGTLEAYWKANLDLASVVPELDMYDRNWPIRTYNESLPPAKFVQDRSGSHGMTLNSLVSGGCVI...
5L6V_3_k12
1
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8172
Q76LX8
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5I79_1_k12
0
-4.4
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8037
Q08345
[CH2][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][CH2][NH0][Branch1][C][CH3][CH3]
CN(C)CCN(C)C
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6AD5_2_k12
0
-2.4
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s132
P13035
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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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3ATQ_1_k12
1
-13
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174
O88831
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6BQP_1_k12
0
-2.5
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753
O14965
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PSCVMDDFRDPQRWKECAKQGKMPCYFDLIEENVYLTERKKMQCECTPLSKDERAQGEIACGEDCLNRLLMIECSSRCPNGDYCSNRRFQRKQHADVEVILTEKKGWGLRAAKDLPSNTFVLEYCGEVLDHKEFKARVKEYARNKNIHYYFMALKNDEIIDATQKGNCSRFMNHSCEPNCETQKWTVNGQLRVGFFTTKLVPSGSELTFDYQFQRYGKEAQKCFCGSANCRGYLGGENRVSIRAAGGK
5JLB_2_k12
0
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446996
Q858F5
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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6F7K_1_k12
2
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s29
P00374
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4QJC_2_k12
1
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5288834
Q97W02
[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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NYEESNLIVFGVGFDGTTSNRPGARFASSSMRKEFYGLETYSPFLDLDLEDYNICDYGDLEISVGSTEQVLKEIYQETYKIVRDSKVPFMIGGEHLVTLPAFKAVHEKYNDIYVIHFDAHTDLREEYNNSKNSHATVIKRIWDIVGDNKIFQFGIRSGTKEEFKFATEEKHTYMEIGGIDTFENIVNMLNGKNIYLTIDLDVLDASVFPGTGTPEPGGVNYREFQEIFKIIKNSNINIVGCDIVELSPDYDTTGVSTVIACKILRELCLIISDKIK
3LHL_1_k12
0
-4.9
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164078276
P00327
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch2][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch1][H]
Nc1cccc2c1NCN2
TdMcGaNqSvTsVqLlSqFqClAlFpAdVpDhAsAlKvAsYvKvDvYcLvAvSvGvGhQqPaIrTdNpCfVaKwMdLdCdTdHlTcGaTpGqQaAfIkTaVlTdPfEgAhNhMpDqQwEtSkFtGqGqAlSsClCaLsYcCsRsCsHvIhDfHdPpNdPpKvGsFdCdDsLrKhGnKiYiVgQiIdPgTvTvCcAvNsDhPsVnGnFvTvLsKvNwTdVqCdTpVpCsGnMhWiKpGpYpGpCdSpCd
TMGNSTVLSFCAFAVDAAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLKNTVCTVCGMWKGYGCSC
7ORW_3_k12
0
-3.6
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174
P00363
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETS
5PZ3_2_k12
0
-2.1
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8117
Q01063
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7F6F_1_k12
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1JTT_1_k12
0
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174
Q15109
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][H]
OCCO
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8D5N_2_k12
0
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8200
Q3YXU5
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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2X5K_5_k12
0
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439570
P21397
[CH3][CH0][=CH1][CH2][C@@H1][Branch1][=Branch1][CH0][=Branch1][C][=CH2][CH3][CH2][CH0][Ring1][=Branch2][=OH0]
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3TXZ_2_k12
2
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90655273
P30656
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4QWL_2_k12
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s511
P81371
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6VCO_1_k12
1
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176
Q5R7D3
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1H55_1_k12
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439168
O57693
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O=C[C@H](O)COP(=O)(O)O
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1UXU_2_k12
2
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90255
T2KPM5
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COCCOCCOCCOCCOCCO
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3LEW_2_k12
0
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