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
s111
P31800
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
AdMdVlIdRdDdEqNvYpFcTcDvKvYpEvLdTdRgTaHdSvEvVlLvEvAvVcKvVpVqKpPaGeKeTeLeDeLeGaCcGfNlGpRsNnSvLvYsLnAlAsNvGrYhDqVyDeAyWeDhKqNdApMvSsIvAvNnVvEvRvIvKcSvIvEvNvLsDpNsLyHhTyRdVrVdDdLlNqNdLdTaFdDdRaQaYiDqFeIyLeSyTeVaVdLcMlFqLyEaAqKvTrIpPlGvLsIlAvNrMvQvRnCrTyKdPqGqGgYkNyLkIyVkAfAfMaDaTeApDvYaPhCpTpVpGpFrPnFdAhFdKyEvGcErLvRcRvYs...
AMVIRDENYFTDKYELTRTHSEVLEAVKVVKPGKTLDLGCGNGRNSLYLAANGYDVDAWDKNAMSIANVERIKSIENLDNLHTRVVDLNNLTFDRQYDFILSTVVLMFLEAKTIPGLIANMQRCTKPGGYNLIVAAMDTADYPCTVGFPFAFKEGELRRYYEGWERVKYNEDVGELHRTDANGNRIKLRFATMLARKKRDENYFTDKYELTRTHSEVLEAVKVVKPGKTLDLGCGNGRNSLYLAANGYDVDAWDKNAMSIANVERIKSIENLDNLHTRVVDLNNLTFDRQYDFILSTVVLMFLEAKTIPGLIANMQRCTK...
2XVM_1_k12
1
-8.1
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLqNpPpNpYsEvDvLsLcIvRpKdSdNlHvNrFiLwViQqAdGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQiCwAtMqRfPnNlFrTwIiKaGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GGK_1_k12
0
-2
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123223
P0C0Y9
[CH2][Branch1][Ring2][OH0][CH2][CH3][CH2][OH0][CH3]
CCOCCOC
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GSPEFMSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
6SAC_3_k12
0
-2.4
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176
P00698
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3AGI_2_k12
0
-3.3
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753
Q03181
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3IBM_1_k12
0
-3.7
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447053
P06276
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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DIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVN...
5LKR_2_k12
0
-3.5
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137331512
Q70I53
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6E3T_1_k12
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51
P56373
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O=C(O)CCC(=O)C(=O)O
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6KUN_2_k12
2
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967
P0A017
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2DOR_1_k12
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64960
P03366
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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6HAK_1_k12
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s689
Q64BR7
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7JIJ_4_k12
1
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s621
Q76LV2
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1YC1_1_k12
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82313
P01556
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5ELE_6_k12
0
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78225810
P29476
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4GNY_1_k12
2
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8200
P17931
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6D66_6_k12
0
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174
Q24451
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7B7Y_1_k12
0
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s96
Q04771
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4XTY_1_k12
1
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s943
P56863
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2QX1_1_k12
2
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s435
Q9HFE4
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3R5Z_1_k12
1
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174
P01857
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4WI6_4_k12
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s739
P15090
[CH2][Branch1][O][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCCN1CCOCC1
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7S45_2_k12
0
-4.1
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s36
993323
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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3G5T_1_k12
1
-8.7
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77032
Q5R5A0
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][OH0][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCOC
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5LMM_1_k12
2
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444205
P70207
[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
TdGdNaClSqAvHdQqLfCqLqScCsVlNpSdApFvRqCwHwWaCqKqYqRvNrLgCiThHnDdPqTvTpCrSpFdQdEvGrRtIhNrVhSdEvDqCgPkQaLfVdPdTdEpEaIfLeIaPeVaGpEfVwKdPkIgTkLtKfAiRaNnLdPdQdPhQdSpGpQqRfGfYkEwCkVwLkSqIaQpGnAdViHdRiVaPdAkLdRdFpNdSrStSmViQmCrQhNtSdSgYdQdYhDdGdMpDpIdSfNkLdAwViDqFmAfVmVaWtNsGvNdFnItIgDhNyPvQvDrLhKtVhHiLyYgKd
TGNCSAHQLCLSCVNSAFRCHWCKYRNLCTHDPTTCSFQEGRINVSEDCPQLVPTEEILIPVGEVKPITLKARNLPQPQSGQRGYECVLSIQGAVHRVPALRFNSSSVQCQNSSYQYDGMDISNLAVDFAVVWNGNFIIDNPQDLKVHLYK
5L74_1_k12
0
-3.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P21890
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
FdPdRwVwKaNqWpEvVvGgSdIiTaYdDfTpLcSqAvQvAfQdQdDdGwPaCdTdPpRvRgCdLpGlSpLdVpFdPtAfPlEvQvLlLlSvQlAlRlDvFlIlNqQvYvYcSvSvIvKvRrShGpSpQcAvHsEvQvRvLsQvEvVqEvAvEqVcAvAvTfGvTgYdQdLdRdEvSvEsLvVlFvGqAvKlQvAqWlRqNaAaPfRlCdVlGqRnIlQcWsGvKfLeQaVeFaDeAaRqDvCdRdSdApQvEvMvFvTvYvIvClNvHvIlKcYqAqTcNvRqGqNaLgRgSkAyIkTyVfFyPhQfRdCgPpGpRkGf...
FPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAA...
6AV6_3_k12
0
-2.7
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12389
O33948
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC
IdTvGvRdPvElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAvFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTlIsLcAlLlVnGvAlDsGnIlMlIsGvTlGqLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSvMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GAB_3_k12
0
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1H7T_2_k12
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15409343
P0DOX7
[C@@H1][Branch2][Ring1][O][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][Branch1][N][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH3]
CCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCC
EdVwQaLwVdEkSdGfPaGaLeVdQePaWqGaTkLgSkLmTkCiRaViSdGdDdSaVqSlNpDqNfYkYkWkAfWkIwRwQaTdPpGvRgEdLiQdVtIaGkTiIaYhYsSvGgTdTiYdYgNdPvSvLqRpNvRfVkTdIwSdLaDdKrSvVrNrVmViSmLiRmLgGgSnVdSdAqArDpTfAtQwYmYkCmVfRmMwPgSqHdGdFpWpSdTpScFhSpYpWtYdFtDdLdWiGhRpGtHgFtVhAgVySdWpAdSaTwKdGaPwSdVkFdPwLaAaPwSpGcTkAtAkLiGwCiLkVtKdDfYtFdPdEdPdVkTd...
EVQLVESGPGLVQPWGTLSLTCRVSGDSVSNDNYYWAWIRQTPGRELQVIGTIYYSGTTYYNPSLRNRVTISLDKSVNVVSLRLGSVSAADTAQYYCVRMPSHGFWSTSFSYWYFDLWGRGHFVAVSWASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVDHKPSNTKVDKKVEPKSNWFDITNWLWYIKLFIMIV
6SND_2_k12
2
-5.3
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83082
P0DTC1
[CH0][Branch1][=C][CH0][Branch1][#Branch2][NH0][Branch1][C][H][NH0][Branch1][C][H][H][=OH0][=CH1][CH1][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][=C]
Cc1cccc(C(=O)NN)c1
AdTaLlKvDvIvNcAvIdPpDpDvMvMlDvDvIlYvSvYvAlYvDvFcYvNvKvGvRvIlEvEvAnElVvFsFlRvFvLvCcIrYrDpFvYlNaVlDvYsIlMlGsLnAlAvIsYcQvIvKvElQvFlQvQvAsAlDvLsYlAvVvAsFcAvLsGdKdNqDdYlTpPsVlFqHsTnGlQvCsQcLvRvLvKvAnPnLvKsAsKlEvCsFlEvLvVcIcQvHrSpNpDpEvKvLsKnIvKvAsQvSvYvLnDvApIrQdGdSlIvSvTlAvVvIvDcAvIvNvSvGdAdTaLcKvDnIvNvAvIdPpDpDvMvMlDvDvIl...
ATLKDINAIPDDMMDDIYSYAYDFYNKGRIEEAEVFFRFLCIYDFYNVDYIMGLAAIYQIKEQFQQAADLYAVAFALGKNDYTPVFHTGQCQLRLKAPLKAKECFELVIQHSNDEKLKIKAQSYLDAIQGSISTAVIDAINSGATLKDINAIPDDMMDDIYSYAYDFYNKGRIEEAEVFFRFLCIYDFYNVDYIMGLAAIYQIKEQFQQAADLYAVAFALGKNDYTPVFHTGQCQLRLKAPLKAKECFELVIQHSNDEKLKIKAQSYLDAI
7NL8_2_k12
1
-7.1
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753
P09546
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ESIVLRVARLDELEQVREILHRIYYPEEGITISYVHGKSHTLDDERFSLSFVEQGTVVVAEDSAAKKFIGVSIAGPIQPGDPDAMVEEAATTETKKWGDILKLLALLERTADVCGRYGLEKAYHVHILAVDPTYRGHSLGQRLLQFQMDLSKKLGFKAISGDFTSVFSVKLAEKLGMECISQLALGDYRDEKGEKLFEPLDVHQVIKTCVKLL
5YAG_1_k12
0
-3.9
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753
P0A951
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3N5P_1_k12
0
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176
P00525
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7OQ1_1_k12
0
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753
P50098
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5JQQ_1_k12
0
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444205
P03474
[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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1B9V_1_k12
0
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5810
P0A2K1
[NH0][Branch1][C][H][C@H1][Branch1][=Branch1][CH0][=Branch1][C][=OH0][OH1][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring1][O]
O=C(O)[C@@H]1C[C@@H](O)CN1
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6X9D_3_k12
2
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s599
P18031
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CC1NC(c2ccc(C(=O)O)s2)=CS1
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s48
P07550
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5O6O_3_k12
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753
Q82PP4
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OCC(O)CO
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6LIK_2_k12
0
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3776
P30268
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3O42_1_k12
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6503
P33981
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5OMA_1_k12
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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Q9H999
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7VMW_1_k12
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s32
P12497
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2Y6Z_1_k12
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A4D1P6
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6W2O_1_k12
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P18434
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5W4T_2_k12
0
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s107
Q06187
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3CS9_1_k12
1
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s163
Q03736
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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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6FWA_2_k12
1
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36688551
P84751
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679
P00327
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929204
Q9RTP8
[C@H1][Branch1][P][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][#Branch2][Branch2][Ring1][Ring2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH1][Ring1][Branch2][OH0][H]
COc1ccc([C@H](O)[C@H](CO)Oc2ccccc2OC)cc1OC
GdTaTeRdReIaTeMwYeAwEdKaIlSdDdElLaYiGaYiGeLrAdPdGnGgAgTaVfPqGgPdVeLaEeMaWeEaGfDyTkLyEkIyDkLyVfNyTqTdDqRfVkLkSfLkHaPkHpGqVfDdYfDdVlNcSqDhGqTfLvMvNsGvSnAiVdMhPhGgQdTiRdRiYhTmWtRhSwHhVpGwYdRaRdApDvGrSdWiAdEhGtTrAfGfYwWiHkYmHwDiHcAdMgGpTdErHrGcTqEsGrVvLrKnGgLyYmGyAiLyVgVyRdRyQpGpDdLdLdPfKpReQeFeTeVwVeFcNeDpMlMdItNsNpRpAqHd...
GTTRRITMYAEKISDELYGYGLAPGGATVPGPVLEMWEGDTLEIDLVNTTDRVLSLHPHGVDYDVNSDGTLMNGSAVMPGQTRRYTWRSHVGYRRADGSWAEGTAGYWHYHDHAMGTEHGTEGVLKGLYGALVVRRQGDLLPKRQFTVVFNDMMINNRAHHDAPTFEANLGERVEWIAIGHGSNFHTFHLHGHRWLDNRTGMRTSEYDPSPLIDIKDLNPGVSFGFQVIAGEGVGPGMWMYHCHVQNHSDMGMAGMFLVRNADGTMPGSHMPVRAQGTTRRITMYAEKISDELYGYGLAPGGATVPGPVLEMWEGDTLEI...
3TA4_1_k12
0
-4.4
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174
P41595
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
NdSdNqIaCaEqVqCpNrKhWhGdRpLwFdCaCaDpTpCdPgRhSiFhHdEqHvClHaIvPvSrVdEdApNdKdNvPrWhShCgIlFvCvRvIlKvTvIvQcEvRvCpPvEcSqQlSaGaHdQaEpSvEvVqLqMpRdQfMpLdPpEnEnQlLsKlClEsFvLlLlLsKlVlYsCsDpSvKlSlCvFvFfAaSdEwPdYdYaNdRdEpGpSfQdGaPdQpKdPtMaWgLsNvKvVlKsTvScLsNvEvQvMvYdTgRgVnEnGvFsVvQvDrMvRlLvIsFlHvNrHlKcErFgYcRpEpDdKpFsTnRvLsGsIvQvVs...
NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETS
5PWF_2_k12
0
-2.2
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8141
P28720
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
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5B6Y_5_k12
0
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s52
P71016
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OS(O)(O)CC[NH+]1CCOCC1
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7OUA_1_k12
0
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s232
Q50LF2
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2X23_2_k12
1
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753
Q3YTH2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdSdPfVdPfGdNdVwIdGdKdGdGpNfAwVtVkYgEqDgMvEvDdTnTfKkViLkKtMfFgTpIdSdQdSdHpEvEvVvTvSqEqVqRvClFvNcQlYqYpGhSnGpSqAkEdKfIdYaNdDpNvGrNgVtIgGtImRiMgNtKdIdNdGaEdSqLqLvDpIqPlSaLdPdApQcAlElQvAqIlYvDvMsFvDvRsLcEvKvKsGvIaLlFfVqDpTlTdEsTrNqVwLgYaDhRrMvRvNsEhFiNdPgIhDgIgSdSgYdNdVdSdDpIpSpWdSdEpHvQnVrMvQvSnYsHvGvGsKsLvDvLsIsSvVvVnLv...
KSPVPGNVIGKGGNAVVYEDMEDTTKVLKMFTISQSHEEVTSEVRCFNQYYGSGSAEKIYNDNGNVIGIRMNKINGESLLDIPSLPAQAEQAIYDMFDRLEKKGILFVDTTETNVLYDRMRNEFNPIDISSYNVSDISWSEHQVMQSYHGGKLDLISVVLSKI
4O96_1_k12
0
-3
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8141
P02945
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
IdTvGvRdPvElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAvFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTlIsLcAlLlVnGvAlDsGnIlMlIsGvTlGqLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSvMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GAG_4_k12
0
-3.4
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31275
P0AG26
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
MdVlSvRlFlAqTvClCvRlAlLcGqLdTqVfNpDnRdQhRdPdAhDdLlTvAvAsRlAvGsFlAvGvLvTcHvLvAvHvDlQaClDsAsWlIlGsLnAqAqAsGpEpVpTdPlAvVsVlDvAsVnWlRvTnVqAvSrAqGcVvLsQvRvEvIrGvLhAdAqGpEpLgGwFhTwYaDdTlGqWaYlLdQiFdRiAdTgEhPnDlDsFsQlLsArYnAlAsRsLcYlEvAvGvEnFlGvEvAsDlGvLsVlGvEvIvLcAvRvRvPvGpWdFvDvAsRlWvLsQnVlAnIsNcHvRlAlQlRvWlSvDvVnVlRvLsLlTp...
MVSRFATCCRALGLTVNDRQRPADLTAARAGFAGLTHLAHDQCDAWIGLAAAGEVTPAVVDAVWRTVASAGVLQREIGLAAGELGFTYDTGWYLQFRATEPDDFQLAYAARLYEAGEFGEADGLVGEILARRPGWFDARWLQVAINHRAQRWSDVVRLLTPVVTLPSLDDVTSHAVRTALGISLARLGMFAPAMSYLEDPAGPIEVAAVDGALAKALTLRAQGEDDEATEVLQDLFATHPENTQVEQALLDTSFGLVTTTSARIEARSDPWDPETEPSEAE
7NAZ_1_k12
0
-1.9
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753
Q9I5Q5
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6N59_1_k12
0
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8761
B8ZXI1
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4Q07_1_k12
0
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174
Q1XA76
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6EY4_1_k12
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445395
O83945
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1VHN_1_k12
1
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s618
Q60034
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4DSF_1_k12
2
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753
P29473
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdEdIdIpWqEqSaLkSeVkDaVwGdSaQdGdNaPqGaIwViEkYmKwGiVaDrTqKnTpGlEhVtLdFdEiRgEdPiIqPgItGdTgNrNlMlGrElFlLlArIvVlHvGvLqRvYvLcKvEvRvNvShRqKhPaIyYeSgDqSdQpTqAnIvKvWcVlKvDvKlKhArKpSdTpLdVdRdNdEpEsTcApLvIsWvKvLsVsDvEvAsEsEvWvLsNvTvHdTdYdEdThPhIyLhKyWdQpTcDvKvWpGnEdIrKsArDdYpGpRpKd
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6DOC_2_k12
0
-2.7
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s793
P9WGR1
[C@H1][Branch2][Ring1][#Branch1][NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][C@H1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][OH0][H][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch1][=N][CH2][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1][C@@H1][Branch1][Ring1][OH0][H]...
CCC(C)=C1OC(=O)[C@H](C)[C@H](O)[C@H](CC2=CNCC=C2)NC(=O)[C@H](NC(=O)[C@H]2NC=CC=C2O)[C@@H](C)OC1=O
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GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHAIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
4BGE_1_k12
1
-9.8
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8117
P02945
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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EVKLVESGGGLVKLGGSLKLSCAASGFTFSSYYMSWVRQTPEKRLELVAAINSNGGNTYYPDTVKGLFTISRDNAKNTLYLQMSRLKSEDTALYYCTRLYGNYVRIHTMDYWGQGTSVTVSSAKTTPPSVYPLAPGCGDTTGSSVTLGCLVKGYFPESVTVTWNSGSLSSSVHTFPALLQSGLYTMSSSVTVPSSTWPSETVTCSVAHPASSTTVDKKLEPSDIVLTQSTSSLSASLGDRVTITCRASQDIRNYLSWYQQRPDGTVKLLIYYTSKLHSGVPSRFSGSGSGTDYSLTITNLEQEDIATYFCQQGKTLPLYT...
4ODV_1_k12
0
-2.9
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s59
P30405
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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MVLYFIGLGLYDERDITVKGLEIAKKCDYVFAEFYTSLMAGTTLGRIQKLIGKEIRVLSREDVELNFENIVLPLAKENDVAFLTPGDPLVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPEGNWFPTSYYDVIKENAERGLHTLLFLDIKAEKRMYMTANEAMELLLKVEDMKKGGVFTDDTLVVVLARAGSLNPTIRAGCVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2PB6_2_k12
1
-9.3
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s432
P95629
[NH0][Branch1][Branch2][C@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][CH1][=CH0][Branch2][Ring1][N][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][C][BrH0][=CH1][CH0][Branch1][C][ClH0][=CH0][Ring1][Branch2][OH0][H][NH0][Branch1][C][H][CH1][Ring2][Ring1][#Branch2][CH0][Branch1][=Branc...
CNC(=O)C1NC(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)=CN1C1CCCC1
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KPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
6UIF_1_k12
1
-7.4
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s117
P54635
[C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][CH3][OH0][H][OH0][C@@H1][Branch2][Ring1][#Branch2][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH0][Ring1][=Branch2][NH0][Branch1][C][H][CH2][Ring1][=N][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][Branch2][OH0][H]
CC1=C2NCN([C@@H]3O[C@@H]([C@@H](C)O)[C@@H](O)[C@H]3O)C2NCN1
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1OV6_1_k12
1
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s4
P29373
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7TX1_1_k12
1
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6503
Q6P9V9
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NC(CO)(CO)CO
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4LRL_1_k12
0
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s1092
P00760
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3PYY_3_k12
1
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445184
P28720
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4XX6_3_k12
0
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439550
Q60053
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1ZHZ_1_k12
1
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753
P62262
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OCC(O)CO
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8AXF_1_k12
0
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753
P00533
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2GIN_1_k12
0
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82313
203026
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4XR6_1_k12
2
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s444
Q9H9B1
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GSFKAAGTSGLILKRCSEPERYCLARLMADALRGCVPAFHGVVERDGESYLQLQDLLDGFDGPCVLDCKMGVRTYLEEELTKAPKLRKDMYKKMLAVDPEAPTEEEHAQRAVTKPRYMQWREGISSSTTLGFRIEGIKKADGSCSTDFKTTRSREQVLRVFEEFVQGDEEVLRRYLNRLQQIRDTLEVSEFFRRHEVIGSSLLFVHDHCHRAGVWLIDFGKTTPLPDGQILDHRRPWEEGNREDGYLLGLDNLIGILASLAER
8PPE_2_k12
2
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s11
P42330
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3R58_1_k12
1
-10.7
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753
P0AEX9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6QMO_1_k12
0
-2.7
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8117
P11838
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RDC_3_k12
0
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176
P49424
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MAEKVAVLLGGTSAEREVSLLSGQAVLAGLKEAGIDAYGVDTKDFPVTQLKEQGFDKVFIALHGRGGEDGTLQGVLEFLQLPYTGSGVMASALTMDKLRTKLVWQALGLPISPYVALNRQQFETLSPEELVACVAKLGLPLIVKPSHEGSSVGMSKVDHASELQKALVEAFQHDSDVLIEKWLSGPEFTVAILGDEVLPSIRIQPPGVFYDYDAKYLSDKTQYFCPSGLSDESEQQLAALALQAYHALDCSGWGRVDVMQDRDGHFYLLEVNTSPGMTSHSLVPMAARQYGLSFSQLVARILMLAD
5C1P_2_k12
0
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5288834
Q5KUI2
[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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2VGT_1_k12
0
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KPFLSAWPSAVVPRGGHVTLRCHYRHRFNNFMLYKEDRIHVPIFHGRLFQESFNMSPVTTAHAGNYTCRGSHPHSPTGWSAASNPVVIMVTGNHRKPSLLAHPGPLVKSGERVILQCWSDIMFEHFFLHKEGISKDPSRLVGQIHDGVSKANFSIGPMMFALAGTYRCYGSVTHTPYQLSAPSDPLDIVVTGPYEKPSLSAQPVTLSCSSRSSYDMYHLSREGGAERRLPAVRKVNRTFQADFPLGPHGGTYRCFGSFRHSPYEWSDPSDPLLVS
9BL9_1_k12
0
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311
Q9Y6N5
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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7VKR_2_k12
2
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78225628
P73001
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OS(O)(O)CCNC1CCCCC1
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5L7H_2_k12
0
-3.7
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753
462038
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6WIE_3_k12
0
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177
P14779
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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EVEALEKKVAALELKVQKLEKKVEALEHGWDGR
6V5G_1_k12
0
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72771096
Q14145
[CH0][=Branch1][C][=OH0][Branch2][Ring2][C][NH0][CH2][CH2][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@H1][Ring1][#Branch2][CH2][NH0][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH2][Ring1][#Branch2][C@H1][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H]...
O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1Cc2ccccc2C1=O
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4N1B_2_k12
1
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444205
P56373
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
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5SVK_3_k12
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