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
1103
P43235
[CH2][Branch1][=C][CH2][NH0][Branch1][C][H][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCNCCCCNCCCN
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TKPGYINAAFRSSKNNEAYFFINDKYVLLDYAPGSSRDKVLYGPTPVRDGFKSLNQTIFGSYGIDCSFDTENNEAFIFYENFCALIDYAPHSKKDKIILGPKKIADVFPFFEGTVFESGIDAAYRSTRGKEVYLFKGDQYARIDYGSNSMVNKEIKSISSGYPCFRNTIFESGADAAFASHKTNEVYFFKDDHYARVKVTPKLIMDGVREIVDYWPSLKDIVPLTKPGYINAAFRSSKNNEAYFFINDKYVLLDYAPGSSRDKVLYGPTPVRDGFKSLNQTIFGSYGIDCSFDTENNEAFIFYENFCALIDYAPHSKKDK...
3LP9_1_k12
0
-3.9
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174
P31751
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KVTMNDFDYLKLLGKGTFGKVILVREKATGRYYAMKILRKEVIIAKDEVAHTVTESRVLQNTRHPFLTALKYAFQTHDRLCFVMEYANGGELFFHLSRERVFTEERARFYGAEIVSALEYLHSRDVVYRDIKLENLMLDKDGHIKITDFGLCKEGISDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHERLFELILMEEIRFPRTLSPEAKSLLAGLLKKDPKQRLGGGPSDAKEVMEHRFFLSINWQDVVQKKLLPPFKPQVTSEVDTRYFDDEFTAQSITMFEDFDYIADW
2JDO_2_k12
0
-2.6
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s171
Q3YW47
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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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2HR1_1_k12
1
-8.5
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679
Q6DHI5
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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4UTZ_4_k12
0
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753
P03089
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4JCD_2_k12
0
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5810
Q9GZQ8
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O=C(O)[C@@H]1C[C@@H](O)CN1
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7E08_1_k12
2
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s113
P12497
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4AHV_4_k12
2
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s43
P41480
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3UST_1_k12
1
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177
P27907
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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4QTY_1_k12
0
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s77
P28845
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4P38_1_k12
1
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679
P12319
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8PFZ_2_k12
0
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D0VWR1
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4B5T_1_k12
0
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753
P35439
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4KFQ_2_k12
0
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s581
C7C422
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2AQK_1_k12
1
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s621
P0DTC1
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5E90_1_k12
1
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s668
Q9WFX3
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6YKU_2_k12
1
-10.2
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s26
Q14749
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5XV2_1_k12
1
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2R6F_1_k12
1
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867
O60885
[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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AGPWADIMQGPSESFVDFANRLIKAVEGSDLPPSCRAPVIIDCFRQKSQPDIQQLIRTAPSTLTTPGEIIKYVLDRQ
3G26_1_k12
0
-2.1
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174
Q13363
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SHMPLVALLDGRDCTVEMPILKDVATVAFCDAQSTQEIHEKVLNEAVGALMYHTITLTREDLEKFKALRIIVRIGSGFDNIDIKSAGDLGIAVCNVPAVSVEETADSTLCHILNLYRRATWLHQALREGTRVQSVEQIREVASGAARIRGETLGIIGLGRVGQAVALRAKAFGFNVLFYDPYLSDGVERALGLQRVSTLQDLLFHSDCVTLHCGLNEHNHHLINDFTVKQMRQGAFLVNTARGGLVDEKALAQALKEGRIRGAALDVHESEPFSFSQGPLKDAPNLICTPHAAWYSEQASIEMREEAAREIRRAITGRIP...
6CDR_2_k12
0
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8117
P05132
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MKTSDFVKYLQRMIAITDTGLTFTKDPFDRERYEDLRSLLSEMLNQASDLDSEEVAEVLKPTSAYATPLMDVRAWIVEDEKICLVRGQGEDSWALPGGFGEVGYSPTENILKEIEEETGFKAKVERLLAVFDTNRFQLQSKQYTKFVFGCKLLDGQFQENQEIADLQFFAIDQLPNLSEKRITKEQIELLWQVYQGHRGQYLD
4HFQ_5_k12
0
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174
P0AB65
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8BV9_2_k12
0
-2.5
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753
P03369
[CH1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2J9J_1_k12
0
-3.2
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s53
P15121
[CH2][Branch2][Ring2][Ring2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H][NH0][Ring1][P][H][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch2][Ring1][Ring2][S@][=Branch1][C][=OH0][=Branch1]...
NC1NC(=O)C2=C(NC=C(CNc3ccc(S(=O)(=O)NC4NC=CS4)cc3)N2)N1
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3TYE_3_k12
1
-9.7
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174
Q7NDN8
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8CGP_5_k12
0
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176
P39138
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6I24_3_k12
0
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94287
P03313
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CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
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4EWS_4_k12
1
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31289
P62695
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH1][=OH0]
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2HVK_3_k12
0
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174
P00698
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4Z3M_1_k12
0
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445184
P31668
[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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1LYA_3_k12
0
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91536
B9W4V6
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CC(C)NC[C@H](O)COc1cccc2ccccc12
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GLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAVQEGFNFDNQAAIFATYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVVQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFLFQGVAAGCTQV...
6EKZ_3_k12
0
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171041813
Q9I685
[C@@H1][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][N][OH0][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Branch1][OH0][Ring2][Ring1][Ring2][CH2][OH0][Ring2][Ring1][=Branch1]
CC(=O)N[C@H]1[C@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O
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PRYLGLMSGTSLDGMDIVLIEQGDRTTLLASHYLPMPAGLREDILALCVPGPDEIARAAEVEQRWVALAAQGVRELLLQQQMSPDEVRAIGSHGQTIRHEPARHFTVQIGNPALLAELTGIDVVADFRRRDVAAGGQGAPLVPAFHQALFGDDDTSRAVLNIGGFSNVSLLSPGKPVRGFDCGPGNVLMDAWIHHQRGEHFDRDGAWAASGQVNHALLASLLADEFFAARGPKSTGRERFNLPWLQEHLARHPALPAADIQATLLELSARSISESLLDAQPDCEEVLVCGGGAFNTALMKRLAMLMPEARVASTDEYGIP...
3QBX_1_k12
1
-7.8
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90655273
P32882
[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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4O2A_1_k12
0
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s95
A0A087WNH6
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NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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6EXI_1_k12
1
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967
Q08210
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][#Branch2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)c1cc(=O)[nH]c(=O)[nH]1
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4RX0_1_k12
2
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753
A8AFT6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdQaTqTdSfPpDcIvLqLqGpPpLlFlNvDvVcQqSvAvKcLpFdPvDfQlKlTfFvAsDqAwVaPfKpSdDrPsLvMvIlLnAvDvYcRvMvQqHvTpQdSpSpFrDdLsRnHvFsVsEvMvNtFtTdLtPdAdEpGcEpKdYdVdPdPdApGdQaSfLqRqErHvIlDvDvLqWqPvVvLqTkRdTaTpDpKpApSdNdKnWnDgSqLqLaPhLfPdKaPiYaVgVfPfGfGdRsFgRnEfVhYaYpWpDlSvYvFlTlMvLlGqLcAvElSvDvHvWlDvKrIlSvDrMvVlDrNrFqAlYvEcIcDvTvFlGlHh...
TQTTSPDILLGPLFNDVQSAKLFPDQKTFADAVPKSDPLMILADYRMQHTQSSFDLRHFVEMNFTLPAEGEKYVPPAGQSLREHIDDLWPVLTRTTDKASNKWDSLLPLPKPYVVPGGRFREVYYWDSYFTMLGLAESDHWDKISDMVDNFAYEIDTFGHIPNGNRSYYLSRSQPPFFSMMVELLATHDSDALKKYRPQMEKEYAYWMDGVDALQPGQANKRVVKLDDGAILNRYWDDRDTPRPESWLDDVNTAKSNPNRPATEIYRDLRSAAASGWDFSSRWMDDPQKLGTIRTTSIVPVDLNALMFKMEKLLARASQE...
5Z66_1_k12
0
-2.3
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753
Q9BY41
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
LdVfPeVeYeIaYdSdPpEvYlVlScMlClDqSvLlAvKpIqPhKsRlAsDvMlVlHvSfLlIlEvAlYlApLlHvKvQrMhRhIyVdKyPfKdVfAaSdMpEvElMlAvTvFqHaTpDpAvYqLlQvHvLlQcKvVcSlQpEvGnSpIdEaYaGaLcGvYvDpCnPvAdTsEnGsIvFnDrYsAqArAsIqGlGrAsTlIlTvAqAlQvCcLlIqDvGvMvCdKlVeAyIeNdWaSsGaGqWaHqHpAhKaKsDrEhArSdGdFpCrYnLgNhDsAlVqLsGnIvLvRsLnRvRvKrFwEqRaIeLeYeVeDaLeDaLq...
LVPVYIYSPEYVSMCDSLAKIPKRADMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTA...
4RN0_1_k12
0
-3.1
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439709
Q92Z29
[C@@][Branch1][Ring2][CH2][OH0][H][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@](O)(CO)[C@@H](O)[C@@H]1O
DdLdKdLfPdReQdKeVwEdLfVdAaPfPqFaVgHtAdHdEdQqAaTdKpQdGdPaKhIeVyEeFeKeLwTeIkEdEfKdKwVdVaIfDeEpKvGrTfTiFaQgAaMiTeFtNnGpSwMfPaGhPtLeMaVeVeHaEaGfDyYkVyEkTyTkLyVhNaPaAlTvNdTdMaPwHkNfIkDaFwHpSqAfTdGdAdLnGnGgGqAnLpTfLtIdNdPhGhEdQiVhViLdRiWgKhArTnKfTaGwVkFfVkYmHfCiAaPnGdGdPpMvIrPvWlHnVvVlSsGrMgNmGdAiVyMgVyLhPyRnDrGgLaNdDqGvKpGp...
DLKLPRQKVELVAPPFVHAHEQATKQGPKIVEFKLTIEEKKVVIDEKGTTFQAMTFNGSMPGPLMVVHEGDYVETTLVNPATNTMPHNIDFHSATGALGGGALTLINPGEQVVLRWKATKTGVFVYHCAPGGPMIPWHVVSGMNGAVMVLPRDGLNDGKGHALKYDKVYYVGEQDMYVPRDEKGNFKSYDSPGEAFTDTEEMMKKLIPSHVVFNGKVGALTGKNALTANVGENVLIVHSQANRDSRPHLIGGHGDYVWETGKFGNAPEVGLETWFIRGGSAGAAMYKFMQPGIYAYVTHNLIEAADLCATAHFKVEGKWN...
8RFL_1_k12
0
-3.9
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s192
Q8XZR3
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CC(c1ccc[nH]1)C1C(=O)Nc2ccc(O)cc21
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2PE0_2_k12
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753
P0DOX8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6NFN_5_k12
0
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5288845
P04058
[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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3BUI_1_k12
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15600
P02945
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
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5H2K_3_k12
0
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s560
P0DP35
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C[C@@H](O)[C@H](N)C1NC(Cc2ccc(O)cc2)C(=O)N1CCO
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4IK3_1_k12
1
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3NOO_1_k12
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18763758
P33751
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4Y7F_1_k12
2
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s840
P12115
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6E5F_1_k12
2
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81462
P23903
[C@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
RdLlLfDpEdLqTeLlElGsVvAlRvYsMcQpSdEpRlCqRaRaVeIeCeLeVaGeApGlIqScTvSvAvGvIqPdDrFpRpSdPvSvTvGvLqYqDpNpLqEvKvYvHpLdPpYhPsElAlIqFqEaIvSvYsFcKqKvHpPvElPsFvFlAqLvAcKlEvLrYpPdGpQfFqKaPgTaIlClHlYlFlMvRvLvLcKvDvKvGnLhLyLpRaCyYeTyQcNdIaDsTcLnEnRvIlAsGpLdEdQpEnDrLyVdEnAqHfGaTyFqYqTkSkHfCfVpSdApSvCgRgHdEiYdPgLnSvWlMvKvEvKcIsFvSvEs...
RLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQ
8QT2_2_k12
0
-3.1
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s602
P00490
[NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)[C@@H](C)NC=C1COP(=O)(O)O
SdQlPwIdFdNdDlKvQlFlQvEvAqLlSvRvQqWvQvRvYvGvLdNpSdApAlEpMdTdPlRvQsWvWlLlAsVvSvElAsLvAlEvMsLlRvAvQdPdFaAdKaPfVdApNqQfRaHaVeNeYeIeSdMqEaFaLqIqGfRqLpTpGvNlNqLcLqNqLsGvWnYvQvDvVvQcDvSsLcKvAvYvDvIdNhLvTvDvLsLsEvEvEaIlDtPqAqLgGhNaGfGdLvGnRqLlAlAnCqFlLlDqSlMcAlTqVnGrQrSrAyTeGaYfGyLaNrYaQqYfGhLaFfRfQwSdFaVdDlGlKfQtVdEgAdPgDnDh...
SQPIFNDKQFQEALSRQWQRYGLNSAAEMTPRQWWLAVSEALAEMLRAQPFAKPVANQRHVNYISMEFLIGRLTGNNLLNLGWYQDVQDSLKAYDINLTDLLEEEIDPALGNGGLGRLAACFLDSMATVGQSATGYGLNYQYGLFRQSFVDGKQVEAPDDWHRSNYPWFRHNEALDVQVGIGGKVTKDGRWEPEFTITGQAWDLPVVGYRNGVAQPLRLWQATHAHPFDLTKFNDGDFLRAEQQGINAEKLTKVLYPNDNAFEGKKLRLMQQYFQCACSVADILRRHHLAGRKLHELADYEVIQLNDTHPTIAIPELLRV...
1L6I_1_k12
2
-6.9
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753
P06276
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
IdIwIfAaTaKpNqGeKiVeRdGwMdQwLdTdVdFpGnGfTiVkTtAkFqLaGwIdPaYlAfQdPlPcLaGqRlLsRqFqKaKaPtQhSgLdThKhWdSyDdIyWhNyArTyKhYhAaNaSaCeCdQaNdIaDpQpSpFdPpGpFfHcGlSrEcMlWfNaPdNpThDhLySdEsDrCfLlYtLkNmVkWmIaPaApPpKqPaKaNaAaTaVeLeIeWeIdYeGdGdGlFlQrTdGgTfScSpLrHpVlYnDdGqKhFvLlArRhVqEvRrVhImVyVmSyMtNhYfRhVgGfAcLsGqFaLqAdLdPaGpNdPnEsAnPl...
IIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNK...
1XLU_3_k12
0
-3.6
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3TQ0_3_k12
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3HKK_2_k12
0
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174
P13513
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6YYI_1_k12
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3NNT_1_k12
1
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444205
P19146
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5L0R_2_k12
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s532
P29274
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4DP3_2_k12
1
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95166962
P11838
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH2][C@@H1][Ring1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C1C[C@H](c2ccccc2)c2ccc(O)cc2N1
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8QUW_1_k12
1
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176
C0HJY1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5JBE_2_k12
0
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753
P36924
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2Y4D_1_k12
0
-2.4
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s722
Q9ZMY2
[C@H1][Branch1][=C][CH2][SH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][C@@H1][Branch1][Ring1][OH0][H][CH2][NH0][Branch2][Ring1][=N][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring1][Branch2][NH0][Branch1][C][H][H][CH2][Rin...
NC1NCNc2c(CN3C[C@@H](CSc4ccc(Cl)cc4)[C@@H](O)C3)c[nH]c21
GdQfKeIeGeIeLeGeAaMdRpElElIcTvPlIlLcEvLvFqGpVfDqFwEdEwIdPdLdGpGnNwVtFwHtKwGgVaYgHpNnKyEiIyItVyAtYhSqKhIfGfKqVvHsSqTlLvTvTlTvScMcIcLpAvFvGpVgQqKaVyLeFySfGfVaAwGaSfLlVdKpDvLqKdIfNfDaLkLeVkAeTqQwLeVfQaHqDpVaDdLpScAvFvDpHdPqLgGrFdIdPpEpSdAgIgFiIfEgTaSdGpSvLlNrAvLlAlKvKvIvAcNvEvQvHvIgAdLyKhEyGyVyIeAySaGyDrQdFqVaHaSaKpEvRvKs...
GQKIGILGAMREEITPILELFGVDFEEIPLGGNVFHKGVYHNKEIIVAYSKIGKVHSTLTTTSMILAFGVQKVLFSGVAGSLVKDLKINDLLVATQLVQHDVDLSAFDHPLGFIPESAIFIETSGSLNALAKKIANEQHIALKEGVIASGDQFVHSKERKEFLVSEFKASAVEMEGASVAFVCQKFGVPCCVLRSISDNADEKAGMSFDEFLEKSAHTSAKFLKSMVDEL
5KB3_1_k12
1
-10.1
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679
P0DOX7
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDcMqLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNsFiLwViQgArGpNnVdQtLwRgVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGsSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYdDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GNE_1_k12
0
-1.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
s687
Q8X1D8
[C@H1][CH2][CH2][C@H1][Branch1][Ring2][CH2][OH0][CH3][C@H1][Ring1][Branch2][CH2][C@][Branch1][C][CH3][CH0][=Branch2][Ring1][=N][=CH0][Branch2][Ring1][Ring1][C@H1][Branch1][C][CH3][CH2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][C@@H1][CH2][CH2][Ring1][Ring1][CH2][C@@H1][Ring1][S][OH0][H][C@@H1][Branch2][Ring1][P][OH0]...
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6QDS_1_k12
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753
A9LNK9
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5ZUU_1_k12
0
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67136
Q8N6T7
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Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
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8AKG_3_k12
2
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s683
P52041
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4NDZ_5_k12
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8172
P17597
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
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8QDA_2_k12
0
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5288845
Q8N5Y8
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C[C@@H](O)CC(C)(C)O
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4CQK_2_k12
0
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s515
Q68T42
[NH0][Branch1][#Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH3][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
Cc1ccccc1N1C=C(C(=O)O)NN1
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7GP1_1_k12
0
-4.8
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996
P0DJU1
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
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5KI6_1_k12
0
-4.5
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176
P28845
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4U4X_5_k12
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141823322
Q42578
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CC(=O)NCC1C=CC=CN1
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5POW_1_k12
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444205
Q9UNN8
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1LQV_1_k12
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6503
A2QAP8
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NC(CO)(CO)CO
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8R2W_2_k12
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444205
Q2TW47
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8CI3_2_k12
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s561
O81395
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4F6T_1_k12
1
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176
P49077
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7A11_1_k12
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73188
Q10752
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7AT1_1_k12
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T2KPJ7
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6D6W_1_k12
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174
P45481
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4NYW_1_k12
0
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s164
O15151
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6Q9S_2_k12
1
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5802
Q9U221
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O=c1[nH]cc(Br)c(=O)[nH]1
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3CXM_2_k12
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Q2QRV3
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4KVJ_2_k12
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78798
O52538
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OCCOCCOCCOCCOCCOCCOCCOCCO
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4X5S_1_k12
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753
P29473
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8IH6_1_k12
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174
P07711
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1OB9_2_k12
0
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176
A9VRK8
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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8C3M_2_k12
0
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s579
Q8TDS4
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1M3X_4_k12
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444205
Q6P179
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7P7P_2_k12
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92136218
Q5R5H1
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4XT2_1_k12
1
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176
P0A1X3
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1Y9L_1_k12
0
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s1051
P0A017
[CH0][Branch2][Ring1][P][CH1][=CH1][CH0][=Branch1][C][=OH0][NH0][NH0][Branch1][C][H][CH2][CH0][=CH0][Branch1][O][C@@H1][Ring1][#Branch1][C@H1][Branch1][Ring1][CH2][CH3][CH2][CH3][CH1][=CH1][CH1][=CH1][Ring1][N][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][Branch2][Ring1][=C][CH2][CH0][=CH0]...
CCC(CC)[C@H]1c2ccccc2CNN1C(=O)C=Cc1cc(CC2=C(N)NC(N)NC2)cc(OC)c1OC
TdLeSeIeLeVaAeHaDeLpQvRqVfIqGaFaEpNlQhLgPqWdHqLaPpNvDvLvKvHvVvKcKvLvSaTaGqHeTeLeVeMeGeRpKsTnFcEvSsIvGpKdPdLdPpNrRyRaNaVeVyLeTdScDdTpSpFdNdVdEpGrVhDhVyIdHdSdIpEvDvIvYvQvLdPdGdHyVyFyIhFhGdGdQqTvLsFlEvEvMpIvDvKpVgDfDkMyYwIyTkVyIfEhGdKdFgRdGhDdTgFgFhPdPdYdTdFcEvDfWwEdVfApSdSkVaEwGdKdLdDdEdKrNgThItPtHiTiFiLtHiLiIgRgKdKdLdVd...
TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRKKLVPR
6PR9_3_k12
1
-9.8
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s985
B5GMG2
[C@@H1][Branch1][=N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH2][Ring1][O][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch2][OH0][H]
NC1=CCN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
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PNLPGLYFLQAYPSEEIWRLFVDGRFWSKENGWRGYESREPGCLNAALESLCSIALQVEKSGEEFELSVDLIKRIHKKCGPGELRTDEPVSFGIPAGRASIKGIEEFLSLVFLTEGGAEFGPGKAGPFGPRFDKNYFKNLNPEQIPDLAKQIYFDMCKYGHSNTNHFYLAVMKNVDVYLEKITQSYNKEIKTAETLDEKLKIIVKHIRMYEVLHPFRDANGRTFVNNLLNIPLMQQGLPPATFYEPNVFDLYSAEELVVVVKEAIFNTVEIIEQSKRKTPITLYGYHSSLEEQTKFRDMLDSPSYEKIKHMDFSDLNPEK...
4BES_1_k12
1
-7.6
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5288834
P43652
[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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SLNTDDIQGDILVGMHKQKQLFYFFAINDPATFKTHLASDIAPVVASVTQLSNVATQPLVALNIAFSNTGLLALGVTDNLGDSLFANGQAKDATSFKESTSSWVPQFAGTGIHGVIILASDTTDLIDQQVASIESTFGSSISKLYSLSASIRPGNEAGHEMFGFLDGIAQPAINGFNTPLPGQNIVDAGVIITGATNDPITRPSWAVGGSFLAFRQLEQLVPEFNKYLLDNAPAGSGSLQARADLLGARMVGRWKSGAPIDLTPTADDPALGADAQRNNNFTYSHAGFDLGSDQSHCPFSAHIRKTRPRADLGGSLTPPN...
4UZI_1_k12
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