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
169430
P36362
[CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][S]
N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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RARVVCYFSNWAVYRPGVGRYGIEDIPVDMCTHIIYSFIGVTEDTQQVLIIDPELDVDKNGFKNFTSLRSKHPGVKFTVAVGGWAEGGSKYSKMVAAKSTRMAFVRSVVDFLNKYNFDGLDLDWEYPGAADRGGSFSDKDKFLYLVQELRRAFIREGKGWELTAAVPLANFRLMEGYHVPELCQELDAIHVMSYDLRGNWAGFADVHSPLYKRPHDQWAYEKLNVNDGLQLWEDKGCPTNKLVVGIPFYGRSFTLSSGNNNYNLGTYINKEAGGGDPAPYTNATGFWAYYEICTEVDTADSKWTKKWDEHGKCPYAYKGT...
3WQW_1_k12
2
-5
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s144
P54645
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ASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEFM
3T42_2_k12
1
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753
P53350
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3P2Z_2_k12
0
-2.8
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s209
Q4JQW2
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7LZZ_1_k12
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753
Q9U6Y8
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OCC(O)CO
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6IUF_1_k12
0
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284
P26664
[CH1][=Branch1][C][=OH0][OH0][H]
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5F3M_2_k12
0
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445318
Q2FVD5
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3MPQ_1_k12
0
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679
P21675
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5OW8_2_k12
0
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5288331
Q54873
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring1][=C]
O=C(O)C1=C[C@H](O)[C@@H](O)CO1
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1OJO_1_k12
2
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s1084
P00323
[C@@H1][Branch2][Ring1][Branch1][CH0][=CH1][OH0][C@@H1][Branch1][O][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][SH0][Ring1][=Branch1][NH0][Ring1][O][H][C@@H1][C@H1][Branch1][#Branch2][C@H1][NH0][Ring1][P][CH2][CH2][CH2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][N][CH2][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1]...
C[N+](C)(C)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C1=CO[C@@H](c3ccc(Cl)s3)N1)N1CCC[C@@H]21
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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGEQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
2Y5H_1_k12
1
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8117
473614
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MATQDRGERPNGFGDELERRRFVLHETRLDVLHQILAQPDGVLSVEELLYRNPDETEANLRYHVDELVDRGIVEKIPVPRAKSVDDPPTTFYAVTGEGIALLRAVSMYEEAAVWRSVYEQMERTDRIEAIENLETRPDVDYESRGATA
3U1D_3_k12
0
-3.5
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s652
Q9LUW6
[CH0][=Branch1][C][=OH0][CH1][=CH1][C@H1][Branch1][C][CH3][C@@H1][Branch2][Ring1][=Branch1][OH0][C@@H1][OH0][C@H1][Branch1][C][CH3][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][C@H1][Ring1][#Branch2][OH0][H][C@@H1][Branch1][C][CH3][CH2][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH1][=CH1][C@H1][OH0][C...
CC[C@H]1OC(=O)C=C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]2O[C@@H]2[C@]1(O)CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
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7A0R_1_k12
0
-2.6
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8190
P58407
[CH2][Branch1][#Branch1][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCO
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AKVGFIGAGKIGQTIAYSALVSGAVDEAVIYDIIPELPDKFEHELRHAFATKGIKANVLGTNSLDDVSGMDIVVISAGKPRKPGMSRRDLFVDNAKIMIDLAQKLPSKNPGAIYLMVANPVDMMASVFMKYSKQFTISAGDQVETMRMRSFIAKKLKIPVTSVDGFVGGEHGEDAVVLWSTVKIKGKPVDEFNINKDEVSDYVKKIPGEIIRVIGGTTWGPGTIIADIIKSIAFSENRVMSIATPKEYEKEIIHVSAPTVVGSSIGPSLESLLDEKDRWHLNSAMKDFYEAYKENLKQLEQATAKVGFIGAGKIGQTIAY...
6IHE_3_k12
0
-4.3
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1853
P25440
[CH1][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Ring1][=N][H]
O=c1[nH]c2ccccc2c2ccccc12
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7ENZ_1_k12
1
-7.9
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753
Q9LFJ8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKNKQHVAIFPFPFGSHLPPLLNLVLKLAHIAPNTSFSFIGTHSSNAFLFTKRHIPNNIRVFTISDGIPEGHVPANNPIEKLDLFLSTGPDNLRKGIELAVAETKQSVTCIIADAFVTSSLLVAQTLNVPWIAFWPNVSCSLSLYFNIDLIRDKCSKDAKNATLDFLPGLSKLRVEDVPQDMLDVGEKETLFSRTLNSLGVVLPQAKAVVVNFFAELDPPLFVKYMRSKLQSLLYVVPLPCPQLLLPEIDSNGCLSWLDSKSSRSVAYVCFGTVVSPPPQEVVAVAEALEESGFPFVWALKESLLSILPKGFVERTSTRG...
4REN_1_k12
0
-3.2
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174
P84751
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdRaSeAeQeIeIeIeAeSaTpRcAvAvSvGvVvYdTpDaEpClGvPvIvIvAvEvWlLcEvQvRvGvFyShPyLdEpSyKyVyVdAyDfGdNvPvVlGlEvAvLvQvDvAcVvEvAvQvVhDaLeIyIeTySeGaGlTqGaIpSdPpTrDsScTqPqEvQsTvVvAvVqLaDpFdVwIdPaGvLlAlDvAqIlRlRcAlGcLpPdKvVdPvTcSsVvLrSgRrGwVtCwGhVdAhGqQlTyLtIyVgNyLfPyGhSdPnGvGsVsRvDsGsLsDvVsLcAvDvVcVvHvHvAvLnDvQvIsAvGdSdTdAaRaSaAeQe...
ARSAQIIIASTRAASGVYTDECGPIIAEWLEQRGFSPLESKVVADGNPVGEALQDAVEAQVDLIITSGGTGISPTDSTPEQTVAVLDFVIPGLADAIRRAGLPKVPTSVLSRGVCGVAGQTLIVNLPGSPGGVRDGLDVLADVVHHALDQIAGSTARSAQIIIASTRAASTDECGPIIAEWLEQRGFSPLESKVVADGNPVGEALQDAVEAQVDLIITSGGTGISPTDSTPEQTVAVLDFVIPGLADAIRRAGLPKVPTSVLSRGVCGVAGQTLIVNLPGSPGGVRDGLDVLADVVHHALDQIAGQ
4TWG_1_k12
0
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25113134
P03007
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1J53_1_k12
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174
128707
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2QKP_1_k12
0
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s724
Q9VW26
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CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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5EQC_1_k12
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77775
P14489
[CH2][Branch1][Ring1][CH1][=OH0][SH0][H]
O=CCS
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1OO0_3_k12
0
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445184
P0DOX5
[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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1MHL_1_k12
0
-3.8
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444205
Q9UNN8
[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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4MB4_1_k12
2
-5.6
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s129
P54427
[C@H1][Branch2][Ring1][=C][NH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][Branch2][Ring2][=C][CH0][Branch2][Ring2][=Branch2][NH0][Branch1][C][H][C@H1][Branch2][Ring1][Branch1][CH0][Branch...
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3MG8_2_k12
1
-10.3
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s612
Q5U780
[CH2][Branch2][Ring2][=Branch1][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Ring1][N][=OH0][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2]...
COC1=C(OC)C(=O)C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC=C(C)CCCC(C)C)=C(C)C1=O
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2UXJ_7_k12
1
-7.1
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176
P07550
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
AdVaKeIeGeIeIeGpGqTpGpLcDvDdPcEvIfLfEaGpRwTdEwKaYwVdDaTdPpFqGgKgPaSqDaAtLwIiLwGgKdIgKpNnVhDtCyVtLyLgAyRqHnGnTvIdMqPlSlKpVgNsYlQlAnNnIlWvAvLcKlEvEvGpChTqHaVyIeVyTeTeAeCwGaSfLlRdEpEvIqQdPfGlDeIkVeIfIeDfQaFeIdDeRaTaTdMrRdPdQqSeFpYaDpGcSpHdSvCvArRdGfVdCfHdIfPdMvApEgPlFaCfPvKvTlRlEvVlLlIvEvTlAcKvKvLvGvLgRrCyHhSsKyGfTyMeVyTa...
AVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLLARHGTIMPSKVNYQANIWALKEEGCTHVIVTTACGSLREEIQPGDIVIIDQFIDRTTMRPQSFYDGSHSCARGVCHIPMAEPFCPKTREVLIETAKKLGLRCHSKGTMVTIEGPRFSSRAESFMFRTWGADVINMTTVPEVVLAKEAGICYASIAMATDYDCWKEHEEAVSVDRVLKTLKENANKAKSLLLTTIPQIGSTEWSETLHNLKNMAQFSVLLPAVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLL...
6DZ2_3_k12
0
-3.2
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s551
B9VUU3
[CH0][Branch2][Ring1][=C][OH0][CH2][CH1][NH0][Branch1][C][H][NH0][Branch1][C][CH3][CH1][=CH0][Ring1][#Branch1][CH0][=CH1][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][Branch2][=CH1][CH1][=CH0][Branch2][Ring1][C][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Ring1][=B...
CN1C=C(c2ccc(=O)n(C)c2)C(COc2ccc(-c3cccc4c3NCN4C)cc2)N1
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HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
4XY2_1_k12
1
-10.8
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8172
Q498M4
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSD
8F1G_2_k12
0
-3.8
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5GT1_1_k12
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s573
O13440
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3P0M_1_k12
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64960
Q8RY59
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6ZJU_3_k12
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174
P02619
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4MAH_1_k12
0
-3
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64689
P02945
[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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1BRR_5_k12
0
-3.6
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176
P10121
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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GFARLKRSLLKTKENLGSGFISLFRGKKIDDDLFEELEEQLLIADVGVETTRKIITNLTEGASRKQLRDAEALYGLLKEEMGEILAKVDEPLNVEGKAPFVILMVGVNGVGKTTTIGKLARQFEQQGKSVMLAAGDTFRAAAVEQLQVWGQRNNIPVIAQHTGADSASVIFDAIQAAKARNIDVLIADTAGRLQNKSHLMEELKKIVRVMKKLDVEAPHEVMLTIDASTGQNAVSQAKLFHEAVGLTGITLTKLDGTAKGGVIFSVADQFGIPIRYIGVGERIEDLRPFKADDFIEALFARED
6NC4_1_k12
0
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444205
Q9KWU4
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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ESACTLQSETHPPLTWQKCSSGGTCTQQTGSVVIDANWRWTHATNSSTNCYDGNTWSSTLCPDNETCAKNCCLDGAAYASTYGVTTSGNSLSIDFVTQSAQKNVGARLYLMASDTTYQEFTLLGNEFSFDVDVSQLPCGLNGALYFVSMDADGGVSKYPTNTAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNANTGIGGHGSCCSEMNIWEANSISEALTPHPCTTVGQEICEGDGCGGTYSDNRYGGTCDPDGCDWNPYRLGNTSFYGPGSSFTLDTTKKLTVVTQFETSGAINRYYVQNGVTFQQPNAELGS...
4CEL_1_k12
0
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53301863
P49356
[CH0][=Branch1][C][=OH0][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH2]
C=CCCCCCCCC(=O)OC[C@H](O)CO
DdIlEvClFlMeVdLdNdPpSvQlQlLvAvIlAlVvLlSlLvTvLlGlTvFlTlVlLvElNlLvLvVlLvCvVlIvLvHlSlRvSvLpRdCvRpPdSdYcHlFlIvGnSqLlAsVvAlDlLnLqGlSsVvIlFcVsYvSvFlInDcFcHhVvFvHvRdKdDdSdRpNlVvFlLlFvKsLvGlGsVnTqAlSsFvTqAlSnVlGvSsLlFlLvAvAlIvDlRvYlIcScIvHvRpPvLpAcYsKdRpIpVdTdRpPvKvAsVvVvAsFsCvLvMsWsTvIvAsIsVvIlAsVcLvPlLsLvGpWqNwCcEvKnLvQvSaVd...
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5XRA_3_k12
2
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s628
P50250
[CH0][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][=CH0][Branch2][Branch1][Branch1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][Branch1][C][ClH0][NH0][Branch1][C][H][CH1][Branch2][Ring1][O][NH0][Branch2][Ring1][=Branch1][CH0][=CH0][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring...
Nc1c(S(O)(O)O)cc(Nc2ccc(NC3NC(Cl)NC(Nc4ccccc4S(O)(O)O)N3)c(S(O)(O)O)c2)c2c1C(=O)c1ccccc1C2=O
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TKVLFITANPNSAEGSFGMAVGEAFIEAYKNEHPQDEVVTIDLFNTTVPAIDADVFAAWGKFAAGEGFEALTEVQQQKVAAMNTNLETFMNADRYVFVTPMWNFSYPPVVKAYLDNVAIAGKTFKYTENGPVGLLEGKKALHIQATGGVYSEGAYAAVDFGRNHLKTVLGFVGVNDTEYIAVEGMNANPEKAQEIKEAAIANARELAKRFTKVLFITANPNSAEGSFGMAVGEAFIEAYKNEHPQDEVVTIDLFNTTVPAIDADVFAAWGKFAAGEGFEALTEVQQQKVAAMNTNLETFMNADRYVFVTPMWNFSYPPVV...
3W78_1_k12
1
-11.7
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753
Q9I767
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KLPASFDAREQWPQCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHTNAHVSVEVSAEDLLTCCGSMCGDGCNGGYPAEAWNFWTRKGLVSGGLYESHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKICEPGYSPTYKQDKHYGYNSYSVSNSEKDIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVTGEMMGGHAIRILGWGVENGTPYWLVANSWNTDWGDNGFFKILRGQDHCGIESEVVAGIPRTD
8HEI_2_k12
0
-3
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707029
P80025
[CH1][=CH0][CH0][=Branch1][#Branch1][=CH1][CH1][=CH0][Ring1][=Branch1][ClH0][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch2][CH2][CH2][CH2][C@@H1][Ring1][=Branch1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0]
NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21
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KLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPGSGLYSNLQQYDLPYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLLRLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVMADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLEVEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESLVELLGWTEEMRDLVQRETGKL
4BVB_1_k12
1
-10.6
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753
P0A794
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIPHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFRTTDVGRKLIIDHNVFIEGTLRMGVVRPLTEVEMDHYREPFLNPVDREPLWRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEI
6ZVY_1_k12
0
-3.3
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s684
P00163
[ClH0][CH0][=CH0][Branch2][Ring1][C][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][NH0][Branch1][C][CH3][CH1][Ring1][Branch2][CH3][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][#C][CH0][Branch2][Ring1][=Branch1][CH2][CH2][CH2][OH0][CH0][=CH1][CH0][Branch1][C][CH3][=CH0][Branch1][C][ClH0][CH0][Branch1][C][CH3][=CH1][...
CC1=C(c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c4n(c23)CCCN(c2cc(C(=O)O)cc3c2ccn3C)C4=O)C(C)N(C)N1
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KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATME...
6DM8_2_k12
1
-10
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444205
Q9PPB4
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3WF2_1_k12
2
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s711
P02768
[CH0][Branch2][Ring1][O][CH0][=CH1][CH1][=CH0][Branch1][P][CH2][NH0][CH2][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][=Branch2][CH1][=CH1][Ring1][S][=CH1][CH1][=CH0][Branch2][Ring1][#C][CH2][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Ring1][#Branch1][=CH0][Branch1][=Branc...
CN(C)C1=CCN(Cc2ccc(-c3ccc(CN4CNC(N)=C5NCNC54)cc3)cc2)C=C1
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QPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGNMLFQCSLPDTTATLGDEPRKVLLRLYGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQA...
4BR3_1_k12
1
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753
P12915
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6T4C_3_k12
0
-2.7
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Q15722
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6RF9_3_k12
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P00772
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1UVO_2_k12
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s159
P42556
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NC1Nc2ccccc2N1Cc1ccc(Cl)c(Cl)c1
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3GN2_2_k12
1
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79689
Q9WFX3
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OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
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6EN6_7_k12
0
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s227
A0A5C1IY53
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4INJ_2_k12
1
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s425
A9JQL9
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O=P(O)(O)[C@@H](CCCc1ccc(-c2ccccc2)cc1)S(O)(O)O
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2ZCS_1_k12
1
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753
Q5IS73
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4NY9_1_k12
0
-3.9
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7L2A_1_k12
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124886
P11838
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3DK4_1_k12
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439196
Q31U29
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2WXB_1_k12
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1E8G_2_k12
1
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s108
P00760
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2BS4_2_k12
1
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s683
P56817
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2FF7_1_k12
2
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176
P03367
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4Y4D_2_k12
0
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s467
P15291
[CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=CH0][Branch1][#Branch1][NH0][Branch1][C][H][OH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][C][H]
CNC1=C(NO)C(=O)NC(N)N1
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5U0V_1_k12
2
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s494
O25008
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][C][CH2][NH0][Branch1][C][H][CH0][=CH1][OH0][NH0][Branch1][C][H][CH1][Ring1][=Branch1][OH0][H][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][N]
CC1NC=C(COP(=O)(O)O)C(CNC2=CONC2O)=C1O
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7CET_2_k12
1
-7.2
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753
P10372
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7DCH_3_k12
0
-4.5
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12398
Q7N562
[CH2][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCC
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5W37_1_k12
2
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s646
P29254
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2QS4_1_k12
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445395
Q4D3W2
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3MHU_2_k12
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8200
Q9NP87
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7PV6_3_k12
0
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534641
O60885
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6XK0_1_k12
2
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311
P9WPL3
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2PQF_1_k12
2
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s641
P08637
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C[C@H](NC(=O)CCC1NC(=O)c2ccccc2N1)c1ccc(S(N)(=O)=O)cc1
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4L7N_1_k12
1
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2732749
Q32ZE1
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NC(=S)Nc1ccccc1OC(F)(F)F
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MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
5RHT_1_k12
0
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s255
P09874
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C[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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7PD1_3_k12
1
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s299
152712
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7Q3A_4_k12
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439276
P00929
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6XT0_2_k12
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s480
P26369
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5QI1_2_k12
2
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753
P0DOX7
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OCC(O)CO
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6ALV_1_k12
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P0AEQ3
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4H5F_1_k12
0
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s666
Q15046
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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4DPG_2_k12
1
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s516
Q939D2
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3B7V_1_k12
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6DT4_1_k12
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174
Q57556
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5URS_4_k12
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6386
P50033
[C@@][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
CC(C)(C)O
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2GMJ_2_k12
0
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679
Q9U419
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5O48_1_k12
0
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169972052
Q04957
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][O][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][C@@H1][OH0][C@H1][Branch1][#Branch2][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][Ring1][N]
NC1NC(=O)C2=C(N1)N([C@H]1CC[C@@H](COP(O)O)O1)CN2
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4F4K_1_k12
2
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174
P00698
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6SIL_2_k12
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s610
P11609
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NC1=CCC2=Cc3ccc(N)cc3NC2=C1
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3HTH_1_k12
1
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753
P24941
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6N6I_3_k12
0
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8117
P11309
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6DVV_2_k12
0
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79718
Q9H7B4
[CH2][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCO
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4INN_1_k12
2
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753
P28720
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGFQVMSLSSLTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDEVTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAGGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAY...
4HQV_1_k12
0
-2.9
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6503
P00004
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NC(CO)(CO)CO
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3K1U_1_k12
0
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s171
P80025
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2EL1_1_k12
1
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8065
P68873
[CH1][=Branch1][Branch1][=CH1][CH2][OH0][H][CH2][OH0][H]
OCC=CCO
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6KAE_2_k12
0
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753
P40603
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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QRKGTDEIYGLGSLPSAGPGRWEYLANPGNWHPERRKLHEKLLDQARSSALTLAESLESDGCQPTLFALRGNTATGKTRIATKKIPVLAAALKKTAGKGCVNPDVFKSSLAKSETGAKIFSSAQVHSESSFLADRFEGGLRSQKTGSGAIASIVVDKRLSREYEIDSYIQLAKETGRKVELCDIDAPLENSLVGVLQRKPEGEDPRPPYPVVSSGFVAVRSNRMYVIDRFIADPSLGNYRLFGTAEDGEKVMVASVIGGEFSVENAELYEKITSPQLSVTDLADKVIDKELIDRLENNIADPERAAKTRAALEKYSGKSW...
4Z8T_2_k12
0
-3.5
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s473
P10384
[CH2][Branch1][#C][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH1][=CH1][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOC=COCCOCCOCCOCCOCCOCCO
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AGEQLNEFSSSGLGRAYSGEGAIADDAGNVSRNPALITMFDRPTFSAGAVYIDPDVNISGTSPSGRSLKADNIAPTAWVPNMHFVAPINDQFGWGASITSNYGLATEFNDTYAGGSVGGTTDLETMNLNLSGAYRLNNAWSFGLGFNAVYARAKIERFAGDLGQLVAGQIMQSPAGQTQQGQALAATANGIDSNTKIAHLNGNQWGFGWNAGILYELDKNNRYALTYRSEVKIDFKGRAFNNYGLQSGYLTLNLPEMWEVSGYNRVDPQWAIHYSLAYTSWSQFQQLKATSTSGDTLFQKHEGFKDAYRIALGTTYYYDD...
3PGU_2_k12
0
-3.1
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259994
P40406
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHAIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
4I03_4_k12
0
-2.5
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