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
79025
P12758
[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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GMSEPYTWKSVVTGAGGGFVPGIIFNQTEPNLIYARTAIGGAYRWNQATSSWVSISDSVGWVDWNKNGVDALATDPIDPNKVYMATGTYTNHWDNNGQIMRSNDRGNTWQTTPLPFKVGGNMPGRSAGERLVIDPNKNNILYFGARSGNGLWKSIDSGVTWSKVTSFPNVGTYIQNPTLDYGNDLVGLSWITFDKSTGTLGNATQTIYVGVADTASSVYRSTDGGVTWTALAGQPTGFLPHHGELSSTGDLYITYSNGVGPYDGSKGEVWKYNKTSGAWTNISPTTGTDNWYGFGGLALDAQHPNTLMVSSLNAWWPDEV...
6MGL_2_k12
2
-5.5
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133082025
Q96662
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OCc1cc(I)c(-n2cccc2)c(I)c1O
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5O1B_2_k12
2
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753
P31947
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3LW1_1_k12
0
-3.9
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753
Q9HAU4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6FX4_1_k12
0
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6503
Q60182
[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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EDAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFFVQKLKGFKASRSH
5R4L_3_k12
0
-2.4
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753
Q72IB8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5CIU_1_k12
0
-2.7
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208542
P00163
[OH0][=S@@][=Branch1][C][=OH0][Branch1][=C][NH0][Branch1][C][H][CH2][CH2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH3][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1]
CCN(CC)CCNS(=O)(=O)c1ccc(Cl)cc1
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EDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGV...
4B85_4_k12
1
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s76
P30419
[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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KRRNTIHEFKKSAKTTLIKIDPALKIKTKKVNTADQCANRCTRNKGLPFTCKAFVFDKARKQCLWFPFNSMSSGVKKEFGHEFDLYENKDYIRNCIIGEGESYKGTVSITKSGIKCQPWSSMIPHEHSFLPSSYRGKDLQENYCRNPRGEEGGPWCFTSNPEVRYEVCDIPQCSEVECMTANGESYRGLMDHTESGKICQRWDHQTPHRHKFLPERYPDKGFDDNYCRNPDGQPRPWCYTLDPHTRWEYCAIKTCA
3HN4_1_k12
0
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8200
P08246
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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SMSYSWTGALITPCSPEEEKLPINPLSNSSLRYHNKVYCTTSKSASQRAKKVTFDRTQVLDAHYDSVLKDIKLAASKVSARLLTLEEACQLTPPHSARSKYGFGAKEVRSLSGRAVNHIKSVWKDLLEDPQTPIPTTIMAKNEVFCVDGKKPARLIVYPDLGVRVCEKMALYDITQKLPQAVMGASYGFQYSPAQRVEYLLKAWAEKKDPMGFSYDTRCFDSTVTERDIRTEESIYQACSLPEEARTAIHSLTERLYVGGPMFNSKGQTCGYRRCRASGVLTTSMGNTITCYVKALAACKAAGIVAPTMLVCGDDLVVIS...
5QJ1_1_k12
0
-4.2
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s198
151202
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3INV_3_k12
1
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8892
Q5JCZ1
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH3]
CCCCCC(=O)O
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7XFW_4_k12
0
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174
P53571
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6W02_1_k12
0
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8200
P55345
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5FWA_1_k12
0
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s693
218737
[C@H1][Branch2][Ring1][O][CH0][=CH1][CH0][Branch1][=C][CH2][NH0][Branch1][C][CH3][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH3][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][=C][Branch1][#Branch1][CH2][CH0][Branch1][C][OH1][=OH0][CH0][=CH1][CH1][=CH0][NH0][Branch1][C][CH3][NH1][NH0][Branch1][C][H][CH0][Ring1][#Branch1][=...
CN1NNc2cc([C@H](CC(=O)O)c3ccc(Cl)c(CN(C)S(C)(=O)=O)c3)ccc21
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5FNS_1_k12
1
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s421
P22108
[C@H1][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH1][SH0][CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][=CH1][NH0][Ring1][Branch2][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][Ring2][Ring1][#Branch2]
CC(=O)C1=CNC(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)S1
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3ZL2_1_k12
1
-7.2
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12917651
P40406
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13223182
P0AES8
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NC1Nc2ccccc2N1
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LDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLGVGVSVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHYLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLGVGVSVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVR...
5Z9F_2_k12
2
-5.4
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s924
Q2G506
[CH1][=Branch1][=N][=CH1][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCC[N+](C)(C)O
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NPKDARHDGWQTLKRFLPYLWPADNAVLRRRVVGAILMVLLGKATTLALPFAYKKAVDAMTLGGGAQPALTVALAFVLAYALGRFSGVLFDNLRNIVFERVGQDATRHLAENVFARLHKLSLRFHLARRTGEVTKVIERGTKSIDTMLYFLLFNIAPTVIELTAVIVIFWLNFGLGLVTATILAVIAYVWTTRTITEWRTHLREKMNRLDGQALARAVDSLLNYETVKYFGAESREEARYASAARAYADAAVKSENSLGLLNIAQALIVNLLMAGAMAWTVYGWSQGKLTVGDLVFVNTYLTQLFRPLDMLGMVYRTIRQ...
4MRN_1_k12
2
-5.5
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8172
P16213
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
IdQwRdTaPwKdIwQdVwYeSwRpHdPqAaEdNaGpKdSkNtFkLiNkCiYkViSkGdFtHpPdSpDdIkEdVkDfLkLdKkNqGrEhRtIdEdKqVkEdHkSdDdLwSdFhSdKpDvWrSiFiYmLmLmYiYmTdEmFdThPdThEpKpDiEwYmAwCmRwVmNdHdVpTvLdSpQdPiKdIiVdKtWyDdRsDvMd
IQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDM
7ALO_4_k12
0
-3.2
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237573
Q92835
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][=CH1][CH1][=CH0][Branch1][Ring1][SH0][H][CH1][=CH1][Ring1][N]
COC(=O)c1ccc(S)cc1
QdPdEdPdDqMkIfTkIeFkIeGkTaWeNaMlGaNlAfPdPwPdKlKaIdTlScWqFlLqSqKdGaQwGfKqTgRdDdDpSvAcDqYqIpPhHgDfIkYyVkIyGkTyQaEsDaPnLdSdEpKvEvWvLvEvIsLvKqHvSsLnQcEvIrThSvVfTrFwKdTwVpAdIwHdTdLdWaNrIiRiIiVtVmLtAgKgPpEvHqEpNvRqIkSdHqIkCdTkDdNwVdKfTdGdIdAdNvTrLgGdNgKwGtAkViGkViSwFiMgFrNaGpTfSiLeGiFeViNaStHdLfTdSaGaSaEvKcKpLlRrRlNlQvNrYqMl...
QPEPDMITIFIGTWNMGNAPPPKKITSWFLSKGQGKTRDDSADYIPHDIYVIGTQEDPLSEKEWLEILKHSLQEITSVTFKTVAIHTLWNIRIVVLAKPEHENRISHICTDNVKTGIANTLGNKGAVGVSFMFNGTSLGFVNSHLTSGSEKKLRRNQNYMNILRFLALGDKKLSPFNITHRFTHLFWFGDLNYRVDLPTWEAETIIQKIKQQQYADLLSHDQLLTERREQKVFLHFEEEEITFAPTYRFERLTRDKYAYTKQKATGMKYNLPSWCDRVLWKSYPLVHVVCQSYGSTSDIMTSDHSPVFATFEAGVTSQFV...
5RYC_2_k12
0
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444205
P27958
[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
HdIvNlSlTaAaLqNlCaNdEpSvLpNdTpGvWvLvAvGcLqFlYvQpHdKvSaSpGpCdPdPqCdGaIkVaPqAsKnSfVfChGgPwVkYwCfFpTlPpSaPtVdVtVfGgTwTdDfRpSvGrAhPgTdYrSrWnGsApNdDrTrDtViFtVgLfNhNwTdRnPnPvLpGiNdWgFqGkCmTwWgMaNtSrThGqFaTiKdViCdGgAhPaPcGvGvPnWaIvTdPpRfCkMhVfDdYdPpYcRcLcWrHnYpPsCnTqIsNvYwTdIkFdKwVdRdMpHpRtLgEiAiAtCgNd
HINSTALNCNESLNTGWLAGLFYQHKSSGCPPCGIVPAKSVCGPVYCFTPSPVVVGTTDRSGAPTYSWGANDTDVFVLNNTRPPLGNWFGCTWMNSTGFTKVCGAPPGGPWITPRCMVDYPYRLWHYPCTINYTIFKVRMHRLEAACN
6WO5_1_k12
0
-3
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1567
P00808
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
MdNaIlFvEvMlLlRcIvDvEqGpLaRdLqKfIwYfKqDdTpElGgYfYtTaIhGgIrGgHrLgLqTdKnSdPpSdLvNvAsAsKqSvEsLvDcKpHdPpAlIhGvRdNnTqNvGgVgIhTdKnDvEsAsEvKvLvFvNvQvDlVlDvAvAlVvRvGlIqLvRvNdApKlLrKvPlVlYlDvSpLdDdArVqRlRvAsAlLsIsNsMvVcFsQvMpGnEsTvGvVvAsGvFpTvNvSlLsRvMcLsQsQvKvRvWlDvEvAnAlVvNvLqAcKvSdRpWvYcNvQvTpPvNlRsAsKvRqVsIsTvTcFsRnTpGvTdWn...
MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKHPAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNL
201L_1_k12
0
-2
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s584
P06276
[C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][#Branch1][NH0][CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][CH0][Branch1][C][CH3][=CH1][Ring1][N][CH2][C@@H1][Ring2][Ring1][Branch2][OH0][H]
CC1=CN([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)C(O)NC1O
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MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERSRGRAQRDPGRARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLA
1N5I_1_k12
1
-8.7
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177
P56503
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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AFSGILADADVAAALKACEAADSFNYKAFFAKVGLTAKSADDIKKAFFVIDQDKSGFIEEDELKLFLQVFSAGARALTDAETKAFLKAGDSDGDGAIGVDEWAALVKA
1BU3_1_k12
0
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12542
P07342
[NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][FH0][Branch1][C][H][H]
NC(=O)CF
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GLVPRGSHMRIALMQHTARPLDPQHNLDLIDDAAARASEQGAQLLLTPLLFGFGYVPSQICAQVSAEQVDAARSRLRGIARDRGIALVWSLPGPEGPEQRGITAELADEHGEVLASYQKVQLYGPEEKAAFVPGEQPPPVLSWGGRQLSLLVCYDVEFPEMVRAAAARGAQLVLVPTALAGDETSVPGILLPARAVENGITLAYANHCGPEGGLVFDGGSVVVGPAGQPLGELGVEPGLLVVDLPDADYLQDRRAELHRNWL
4IZW_1_k12
0
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s1065
Q04609
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5J5Y_1_k12
1
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8117
Q8FVS7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7O04_1_k12
0
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78184557
P06010
[CH1][=Branch2][Ring1][=N][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C]...
CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)C
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5M7L_1_k12
2
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s57
P07550
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][CH1][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH1][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring2][Ring1][C][H][CH1][=CH1][CH0][Branch1][C][BrH0][=CH1][Ring2][Ring1][Ring2]
NC1=C2C=C(Br)C=CC2NC(Nc2ccccc2)N1
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6OBA_2_k12
2
-5.8
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57345919
P14604
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C=CCN(Cc1ccccc1C(=O)NCc1ccc(OC)cc1)Cc1ccc2c(c1C(=O)O)OC[C@H](CCC(=O)O)O2
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3ZSV_3_k12
1
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56965950
P02945
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CCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCCCCCCC
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4DXW_2_k12
2
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20843084
P26369
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][S][OH0][H]
N[C@H]1CC(CO)[C@@H](O)[C@H](O)[C@H]1O
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3OLI_2_k12
0
-4.2
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44389060
P42556
[S@][=Branch1][C][=OH0][=Branch1][C][=OH0][Branch1][S][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2][NH0][Branch1][C][H][CH1][CH1][=CH0][Branch1][C][CH3][OH0][NH0][Ring1][=Branch1][H]
CC1=CC(NS(=O)(=O)c2ccc(N)cc2)NO1
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PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLE
8AK6_4_k12
1
-7.7
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876380
P00760
[OH0][Branch1][#C][CH0][=CH0][Branch1][C][CH3][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][Branch2][CH2][CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][=OH0]
Cc1ccc(OCC(=O)N2CCOCC2)c(C)c1
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QPEPDMITIFIGTWNMGNAPPPKKITSWFLSKGQGKTRDDSADYIPHDIYVIGTQEDPLSEKEWLEILKHSLQEITSVTFKTVAIHTLWNIRIVVLAKPEHENRISHICTDNVKTGIANTLGNKGAVGVSFMFNGTSLGFVNSHLTSGSEKKLRRNQNYMNILRFLALGDKKLSPFNITHRFTHLFWFGDLNYRVDLPTWEAETIIQKIKQQQYADLLSHDQLLTERREQKVFLHFEEEEITFAPTYRFERLTRDKYAYTKQKATGMKYNLPSWCDRVLWKSYPLVHVVCQSYGSTSDIMTSDHSPVFATFEAGVTSQFV...
5RWG_2_k12
2
-5.7
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s346
P11309
[OH0][=CH0][NH0][Branch1][C][H][C@@H1][Branch1][=N][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][SH0][C@@H1][Ring1][=C][CH2][CH0][=CH1][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH1][Ring1][#Branch1][CH1][=CH1][Ring1][O]
O=C1N[C@@H](NCc2cccs2)S[C@@H]1CC1=CC2=CC=CNC2C=C1
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LESQYQVGPLLGSSVYSGIRVSDNLPVAIKHVEKDRISDWGELPTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
5O12_1_k12
1
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174
Q01063
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6IND_2_k12
0
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79025
Q09472
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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5O6X_1_k12
0
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444205
P49187
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6WEO_1_k12
0
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444205
O23346
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5MHW_1_k12
0
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78333432
Q70LL3
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C[C@]12C[C@]3(C)C[C@](N)(C1)C[C@](Br)(C2)C3
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4TWF_1_k12
1
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s89
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8IZE_1_k12
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Q9Y606
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
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4NZ6_2_k12
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4MVA_2_k12
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Q9I685
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7US3_3_k12
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2819674
P9WFK7
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH0][Branch1][#Branch2][CH2][SH0][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][=CH1][CH1][=CH1][Ring1][P]
O=C(O)c1cccc(CSc2cccs2)c1
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MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS
6VSD_1_k12
2
-7
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s600
P00760
[CH0][=Branch1][C][=OH0][Branch2][Ring1][=N][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=N][C@H1][NH0][Branch1][P][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][CH2][CH...
NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC2CCCC2)cc1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
2ZFT_1_k12
1
-8.9
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s1078
P13751
[CH0][Branch2][Ring2][=N][CH0][Branch2][Ring2][Branch2][NH0][Branch1][C][H][C@H1][C@H1][Branch2][Ring1][Ring2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][H][CH2][NH0][Branch1][C][H][CH2][CH2][CH2][Ring2][Ring1][Ring1][=OH0][=CH1][CH1][=CH0][Branch2][Ring1][P...
CC1(C)CCCN(c2ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)C4=CCNC=C4)cc3)c2)C1
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SEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDD...
1XH7_1_k12
1
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753
Q92974
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IAKIPLDIDTSLVSDGTATAFDPDSLVAERFKIDRDVPVALQQQMSVEAPSNADVVTFQVGTTLRRTDRQQDAGLLLALVDTVTMNRNTAEAVLPHEGLTYRFPFDTEKKTYPFFDPIAQKAFDANYDGEEDVNGLTTYRFVQNVGYDADGKLADPIKYSASVTARAEVWGVPGEPDESITMDRFYAASRTFWVDPVSGTIVKSEEHGYQYYAREALKPEVTYVDFKVTTNEESVESQVAAASDERDRIALWTRIAKIPLDIDTSLVSDGTATAFDPDSLVAERFKIDRDVPVALQQQMSVEAPSNADVVTFQVGTTLRR...
7SHW_1_k12
0
-3.7
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s682
Q498M4
[OH0][CH2][C@@H1][Branch2][Ring1][=Branch2][OH0][CH0][=CH1][CH1][=CH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][CH1][=CH1][Ring1][=N][C@H1][OH0][CH2][C@H1][Branch2][Ring1][=Branch2][OH0][CH0][=CH1][CH1][=CH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Br...
NC(=[NH2+])c1ccc(O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc2ccc(C(N)=[NH2+])cc2)cc1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSETYNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
1Y5B_1_k12
1
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7478
609647
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][N]
COc1ccc(C(=O)O)cc1
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5KDY_1_k12
2
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176
P0DTC2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6PVD_2_k12
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177
P60016
[CH1][=Branch1][C][=OH0][CH3]
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4OZ3_1_k12
0
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176
P00374
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8Q64_1_k12
0
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5870
562546
[OH0][=CH0][C@@][Branch1][C][CH3][CH2][CH2][C@H1][C@H1][Branch1][Branch2][C@@H1][Ring1][#Branch1][CH2][CH2][Ring1][#Branch2][CH2][CH2][CH0][=CH0][Ring1][=Branch2][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][Branch2]
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
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3HM1_1_k12
1
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s747
P47811
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7BDQ_3_k12
1
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Q9I685
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8CFQ_1_k12
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10442
Q8IU60
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
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5MED_4_k12
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8200
P11838
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1Y34_1_k12
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176
P50120
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5F58_1_k12
0
-2.6
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753
P29320
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AKVTELGYLGLSVSNLDAWRDYAAGIMGMQVVDDGEDDRIYLRMDRWHHRIVLHADGSDDLAYIGWRVAGPVELDELAEQLKNAGIPFEVASDADAAERRVLGLVKLHDPGGNPTEIFYGPQVDTSSPFHPGRPMFGKFVTEGQGLGHIIIREDDVEEATRFYRLLGLEGAVEYKFAVGTPVFMHCNDRHHSLAFGVGPMDKRINHLMIEYTHLDDLGYAHDLVRQQKIDVTLQIGKHSNDEALTFYCANPSGWLWEPGWGSRPAPAQQEHYLRDIFGHD
2WL3_1_k12
0
-3.2
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174
Q32ZE1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdLlKdKfKlQaLeTaVeLaDqLdHaPqGlApGcKvTqRlRpVvLvPlEvIvVlRvEvAcIvKvKvRvLfRqTeVeIeLaAaPaTdRlVvVvAvAvEvMnEcEvAsLnRpGpLpPqVeRaYeMpTdTpAsVdNpVdTdHhSpGpTpEgIsVyDyLyMdCyHlAqTvFvTlSlRcLlLlQdPpIhRdVdPdNqYtNqLeNyIeMyDeEpAlHvFdTlDfPlSsSsIqAlAsRqGlYlIvSvTvRcVsEnMvGrErAhAyAyIyFyMyThAnTaPpPqGpTdRqDaAlFdPdDdSfNlSaPaIeMaDeTaEeVdEaVdPdEq...
MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
7G9S_2_k12
0
-2.4
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s645
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3VUR_1_k12
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444205
P26369
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3MW2_2_k12
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679
Q01063
[OH0][=S@][Branch1][C][CH3][CH3]
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7BA1_2_k12
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8076
P08168
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][CH2][CH3]
CCOCCO
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7JXA_2_k12
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679
P00918
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3RZ5_1_k12
0
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753
Q15109
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5IEN_2_k12
0
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444205
Q26474
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6EFZ_1_k12
0
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130215601
Q6P1N9
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NC1=C2NCNC2NCN1
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8EFG_4_k12
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P11838
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4YD7_5_k12
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439174
P03459
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1UR8_3_k12
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s59
P42556
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4KVZ_1_k12
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90255
P02945
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COCCOCCOCCOCCOCCO
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2ZQS_1_k12
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8117
Q02159
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4JQU_2_k12
0
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s579
699608
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7YSZ_1_k12
1
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753
H9JTG9
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6S4F_2_k12
0
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445395
O52792
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6A1B_1_k12
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Oc1ccc2c(c1)N[C@H](O)CC2
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176
P12821
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4APJ_2_k12
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3777159
P0AEP7
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[NH3+]C(CO)(CO)CO
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3ZK8_1_k12
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5951
P08659
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N[C@@H](CO)C(=O)O
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2V3U_2_k12
2
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753
Q01781
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5TJ9_2_k12
0
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s1070
P06010
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7PRC_2_k12
1
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6D59_1_k12
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Q6DPZ9
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s643
Q02219
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][SH0][CH0][Branch1][#Branch2][C@H1][Branch1][C][CH3][NH0][Branch1][C][CH3][H][=CH0][Ring1][N][CH3]
CN[C@@H](C)C1=C(C)NC(C)S1
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5RYF_1_k12
0
-3.8
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s59
P41595
[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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MDVVSLDKPFMYFEEIDNELDYEPESANEVAKKLPYQGQLKLLLGELFFLSKLQRHGILDGATVVYIGSAPGTHIRYLRDHFYNLGVIIKWMLIDGRHHDPILNGLRDVTLVTRFVDEEYLRSIKKQLHPSKIILISDVRSPSTADLLSNYALQNVMISILNPVASSLKWRCPFPDQWIKDFYIPHGNKMLQPFAPSYSAEMRLLSIYTGENMRLTRVTKSDAVNYEKKMYYLNKIVRNKVVVNFDYPNQEYDYFHMYFMLRTVYCNKTFPTTKAKVLFLQQSIFRFLNIP
1B42_2_k12
1
-7.9
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91936957
P14061
[NH0][Branch2][Ring1][=Branch2][CH2][CH0][=Branch1][C][=OH0][NH0][CH2][C@@][Branch1][O][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch2][Ring1][=Branch1][CH2][CH2][Ring1][=Branch2][CH0][=CH0][Branch1][O][CH1][=CH1][CH0][Branch1][C][ClH0][=CH0][Ring1][#Branch1][FH0][CH0][Branch2][Ring1][Branch1][SH0][CH0][=CH0][Branch1...
Cc1c(Sc2cccc(C(=O)O)c2F)c2ccc(Cl)c(F)c2n1CC(=O)N1CC2(CC2)c2ccccc21
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ISGSCKGRCFELQEAGPPDCRCDNLCKSYTSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLARGDCCTNYQVVCKGESHWVDDDCEEIKAAECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHSPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVKAGTFFWSVVIPHERRILTILQWLTLPDHERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKIVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTEFLS...
4ZG7_3_k12
1
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