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
753
Q9NPB1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SNAASGGRALRVLVDMDGVLADFEGGFLRKFRARFPDQPFIALEDRRGFWVSEQYGRLRPGLSEKAISIWESKNFFFELEPLPGAVEAVKEMASLQNTDVFICTSPIKMFKYCPYEKYAWVEKYFGPDFLEQIVLTRDKTVVSADLLIDDRPDITGAEPTPSWEHVLFTACHNQHLQLQPPRRRLHSWADDWKAILDSKRP
4NFL_2_k12
0
-3.1
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6503
P40732
[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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PPLPEGMQQQFEDTISRDAKQQPTWDRAQAENVRKILESVPPIVVAPEVLELKQKLADVANGKAFLLQGGDCAETFESNTEPHIRANVKTLLQMAVVLTYGASTPVIKMARIAGQYAKPRSSDLDGNGLPNYRGDIVNGVEATPEARRHDPARMIRAYANASAAMNLVRALTSSGTADLYRLSEWNREFVANSPAGARYEALAREIDSGLRFMEACGVSDESLRAADIYCSHEALLVDYERSMLRLATDEEGNEELYDLSAHQLWIGERTRGMDDFHVNFASMISNPIGIKIGPGITPEEAVAYADKLDPNFEPGRLTIV...
5HUE_5_k12
0
-3.2
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s846
Q13526
[NH0][Branch1][N][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][OH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH2][SH0][C@@][Ring1][=N][CH2][CH2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][CH2][CH2][Ring1][=Branch2]
CC(=O)N1CCC2(CC1)SCC(=O)N2Cc1ccc(Br)o1
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7EFX_1_k12
2
-5.4
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8172
P05311
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4QL0_3_k12
0
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88640149
P0C186
[C@H1][Branch1][Ring1][CH1][=OH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H]
CC(=O)N[C@@H](C=O)CCC(=O)O
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4YJ4_1_k12
0
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8117
P15207
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3DDE_1_k12
0
-2.8
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s1088
Q15120
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1O2K_1_k12
1
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174
Q9SXA6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5WQ3_4_k12
0
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5288845
P02791
[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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4QUH_1_k12
0
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1567
P07902
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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4NDF_1_k12
0
-1.8
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8172
Q9RP48
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4YD7_1_k12
0
-3.8
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284
P08669
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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6XS7_3_k12
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MCLKLNLLDHVFANPFMNAAGVLCCTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTI
2DJL_3_k12
0
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2518
Q99390
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Ring1][#Branch2][CH1][=CH1][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C=Cc1ccc(O)c(O)c1
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3S2Z_1_k12
2
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71304809
O15151
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COc1ccc(C2N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
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7C3Q_1_k12
1
-7.8
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s119
Q9ST27
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO)[C@H]3O[P@](=O)(S)O[C@H]31)CN2
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ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITHTGASGNNFVECT
2GSP_2_k12
1
-7.8
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753
Q8DIQ1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GLPWYRVHTVLINDPGRLIAAHLMHTALVAGWAGSMALYELATFDPSDPVLNPMWRQGMFVLPFMARLGVTGSWSGWSITGETGIDPGFWSFEGVALAHIVLSGLLFLAACWHWVYWDLELFRDPRTGEPALDLPKMFGIHLFLAGLLCFGFGAFHLTGLFGPGMWVSDPYGLTGSVQPVAPEWGPDGFNPYNPGGVVAHHIAAGIVGIIAGLFHILVRPPQRLYKALRMGNIETVLSSSIAAVFFAAFVVAGTMWYGSATTPIELFGPTRYQWDSSYFQQEINRRVQASLASGATLEEAWSAIPEKLAFYDYIGNNPAK...
3WU2_2_k12
0
-3.4
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s144
Q9ZLT0
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][Branch1][P][CH2][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2][SH0][Ring2][Ring1][Ring2]
Nc1ccc(CC2SC(N)NC2=O)cc1
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LKELKILHTSDWHLGVTSWTSSRPVDRREELKKALDKVVEEAEKREVDLILLTGDLLHSRNNPSVVALHDLLDYLKRMMRTAPVVVLPGNHDWKGLKLFGNFVTSISSDITFVMSFEPVDVEAKRGQKVRILPFPYPDESEALRKNEGDFRFFLESRLNKLYEEALKKEDFAIFMGHFTVEGLAGYAGIEQGREIIINRALIPSVVDYAALGHIHSFREIQKQPLTIYPGSLIRIDFGEEADEKGAVFVELKRGEPPRYERIDASPLPLKTLYYKKIDTSALKSIRDFCRNFPGYVRVVYEEDSGILPDLMGEIDNLVKI...
4O5G_1_k12
1
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753
Q07982
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VNYAAGLSPYADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEP
5Y2F_1_k12
0
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64960
Q9ZEU2
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1MW0_1_k12
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P02945
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4AJ2_1_k12
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6989207
Q6P9V9
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OC[C@H](O)CS
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2IW9_1_k12
0
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753
P00734
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4CH2_2_k12
0
-4.4
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753
P0DTD1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8B54_1_k12
0
-2.9
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3776
P29475
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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LPSGSDPAFSQPKSVLDAGLTCQGASPSSVSKPILLVPGTGTTGPQSFDSNWIPLSTQLGYTPCWISPPPFMLNDTQVNTEYMVNAITALYAGSGNNKLPVLTWSQGGLVAQWGLTFFPSIRSKVDRLMAFAPDYKGTVLAGPLDALAVSAPSVWQQTTGSALTTALRNAGGLTQIVPTTNLYSATDEIVQPQVSNSPLDSSYLFNGKNVQAQAVCGPLFVIDHAGSLTSQFSYVVGRSALRSTTGQARSADYGITDCNPLPANDLTPEQKVAAAALLAPAAAAIVAGPKQNCEPDLMPYARPFAVGKRTCSGIVT
5A71_1_k12
0
-2.9
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753
P31947
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdLaSeVeLeVeVeCeTaGfNqLaCaRpSrPlMlAvEqIqIvLvRvDvKvIcRvQvKvRvLdNpIyQhVyRdSyAaGhTqLdKdTdGpKfTfMhPhDdDpKvAnLqQvAvLcQvDvYvGpYtHdPrMpVtNhPtVyQhQhVdTdQqQvDcFlIvEpHhDqFaIyYaAyMqDaRvTvNrLlAvDsLcLvDvIpChPdApEvHrKnNvKrLyAyLhFpLcSvKpApNpRdQpEdKrEhVdPdDdPvYvRvRvSvSvEvFvFvQvRvTvAvLvLvIvEvSvGvAvVvAvLvVvDvSvWvQvEd
GLSVLVVCTGNLCRSPMAEIILRDKIRQKRLNIQVRSAGTLKTGKTMPDDKALQALQDYGYHPMVNPVQQVTQQDFIEHDFIYAMDRTNLADLLDICPAEHKNKLALFLSKANRQEKEVPDPYRRSSEFFQRTALLIESGAVALVDSWQE
6U1P_1_k12
0
-3.7
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s63
Q7Z3B1
[NH0][Branch1][C][H][CH1][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(C)NC=C1COP(=O)(O)O
AdTvTvDvDvLqAvFvDcQlRqHpInWdHdPpYpTaSdMnTvSdPgLfPgVdYfPaVfVdSfAwEdGqCqEwLtIaLtSpDvGrRfRiLaVrDeGfMqScSvWpWqAaAqIqHrGtYgNpHdPpQlLlNvAvAlMlKvSvQvIvDvAvMpSqHfVdMwFpGvGvIdTdHdAdPlAlIvElLlClRvKlLvVcAvMpTaPdQpPqLwErCdVkFwLkAdDfSaGqSlVvAlVvEvVlAvMlKlMlAlLqQlYlWvQlAlKvGvEaAnRqQrRaFeLeTeFeRaNlGaYaHrGdDdTdFqGvArMlSlVrCyDhPcDvNvSs...
ATTDDLAFDQRHIWHPYTSMTSPLPVYPVVSAEGCELILSDGRRLVDGMSSWWAAIHGYNHPQLNAAMKSQIDAMSHVMFGGITHAPAIELCRKLVAMTPQPLECVFLADSGSVAVEVAMKMALQYWQAKGEARQRFLTFRNGYHGDTFGAMSVCDPDNSMHSLWKGYLPENLFAPAPQSRMDGEWDERDMVGFARLMAAHRHEIAAVIIEPIVQGAGGMRMYHPEWLKRIRKICDREGILLIADEIATGFGRTGKLFACEHAEIAPDILCLGKALTGGTMTLSATLTTREVAETISNGEAGCFMHGPTFMGNPLACAAA...
6ED7_2_k12
1
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P06010
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OCC(O)CO
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6LE1_1_k12
0
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s334
O14744
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4J99_1_k12
1
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93514107
Q9YHT2
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7B4N_1_k12
0
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s612
P35790
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CN1NC(NC2NC(N[C@@H](COC(=O)N3CCO[C@H](CN)C3)c3ccccc3)NC3NNC=C32)C=C1C(C)(C)C
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8EWA_1_k12
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679
P11609
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QH5_1_k12
0
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448009
P29274
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NC(CCO)(CCO)CCO
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DPNAQLTTAQLQTYGDLSMMEIYRNYHYAFTQQLMGCWNTTNYGGRHTLDNNEMSRIWTSFYTQSLKNIIDAQYRTAEDAEKVNINSVLRIYRVYLMSIITDTYGDAPFSEAGLGFLEGKFNPKYDKQEDIYNAFFLELEDAVNKIDPTKDKVTGDLIYAGDVTKWQQLANSLRLRFAMRISSVNPTKAQTEFENALAANGGVITDASSDALIKYMTIAFSFGQEAYSDYRGNSLSQLLFGNDPANNPSYLCSTFFNQLYNSGDPRTFKISRCYYDGLMSATSPDNRVDITQEMIEKGIAFSPRDPGAYSWEPWPTGYDS...
7NOX_4_k12
0
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753
307168
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DQFRAIIESPEGAGHVGYQYRRNTGSTMRMVSDVLDERVSLWDFHCDPSGNVIQPGPNVDSRQYLQAAIDYVSSNGGGTITIPAGYTWYLGSYGVGGIAGHSGIIQLRSNVNLNIEGRIHLSPFFDLKPFQVFVGFDNGDPASSGNLENCHIYGHGVVDFGGYEFGASSQLRNGVAFGRSYNCSVTGITFQNGDVTWAITLGWNGYGSNCYVRKCRFINLVNSSVNADHSTVYVNCPYSGVESCYFSMSSSFARNIACSVELHQHDTFYRGSTVNGYCRGAYVVMHAAEAAGAGSYAYNMQVENNIAVIYGQFVILGSDV...
2VJJ_2_k12
0
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444205
P11609
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6CWE_1_k12
0
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57224321
Q9R6X3
[OH0][Branch1][#Branch1][CH2][CH2][OH0][CH2][CH1][=OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCC=O
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DYHVDLTNCDREPIHIPGYIQPHGCLIACDNAMRMVLRHSENCGELLGLEGDLNGRTAEDVLGKRLVHDLRNALTRPAMLPAMETSDGRSFDISLHRYKSTTIIEFEPSDPLGTARKMVDRIREADSVESLISRTTRLVKATLGYDRVLIYRFEEDGAGKVVSEAKQPELESFLGQYFPASDIPQQARALYLKNTLRIISDASGTPIPVLPAVDVSGEPLDLSYAHLRNFSPIHCEYLRNMGVAASMSISVIVDDALWGLIVCHHCSPRVLSMPVRIAAAMFGEFFSMFLQVLKQKRRLDTINHAHAALDRFLRLAAHRA...
6G1Z_2_k12
0
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445184
P36639
[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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5XJF_4_k12
0
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753
Q9X6P4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NSVGSTHNVTILGSGETTVVLSHGYGTDQSVWKLFVPHLVDDYRVLLYDNMGAGTTNPDYFDFERYSSLEGYSYDLIAILDEFHVSKCIFVGHSMSAMAAAVASIFRPDLFHKLIMISPSPRLANAEDYYGGLEQKEIDEVVGSMEENYRSMALGSAPLLLACDLESAAVQEYCRTLFNMRPDISCCMARMIFGLDLRPYLCHVTVPCHILQSSNDVMVPVAVVEYLSKNLGGPSVVEVMPTEGHLPHLSAPEVTIPVVLRHIRHDI
6J2R_1_k12
0
-2.6
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753
P29466
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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2QCE_1_k12
0
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3776
Q9PPB4
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
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6H2S_4_k12
0
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753
P03951
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6ZM2_5_k12
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444205
P03367
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5J0B_3_k12
0
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65052
P07617
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=N]
NC(=O)c1ccc(O)cc1
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1I30_1_k12
0
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s729
Q5JD03
[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
LdLdHdPlElTvQvMlLvNvSqEqIvVlEqDvRsLqAcVvYlElGvAaEaStAkAaLkFfSqSaGlMvSvAlIvAvTlTlLvFvAlFwVdRaPaGqDaVeIaLeHeSeQpPdLdYaGpGsTvEvTcLcLqAvKpTvFvFvNvFrGnVyEhAyVwAyFqAdDaGqVlHdElAvTsIsElKvArAvEvEvArLvAvKrGgRhVhSaVeIhLeIyEeTaPlAdNpPaTqNgShIgVhDqVlAlAsVvRqRvVsAqEvKvIsEcAvRvQpGpSdRgPhVqIyAeCyDaNdTaLqLaGpPdVnFwQfKnPsLqDvHrGrAhDqLk...
LLHPETQMLNSEIVEDRLAVYEGAESAALFSSGMSAIATTLFAFVRPGDVILHSQPLYGGTETLLAKTFFNFGVEAVAFADGVHEATIEKAAEEALAKGRVSVILIETPANPTNSIVDVAAVRRVAEKIEARQGSRPVIACDNTLLGPVFQKPLDHGADLSVYSLTKYVGGHSDLIAGAVLGAKSVVRQVKALRGAIGTQLDPHSCWMLGRSLETLGLRMERADSNARAIAEFLRNHPKVEKLHYLPFADERSDIAALFKRQCTGAGSTFSFDIKGGQAAAFRFLNALQILKLAVSLGGTESLASHPAAMTHSGVPVDVR...
5IJG_2_k12
2
-5.6
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s729
P62594
[C@@H1][Branch2][Ring2][#Branch1][C@@H1][NH0][Branch1][C][H][CH0][Branch1][C][ClH0][=CH0][Branch2][Ring1][Branch1][CH0][=CH1][CH1][=CH0][Branch1][O][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][OH0][CH3][CH1][=CH1][Ring1][N][NH0][Ring2][Ring1][Ring1][H][Branch2][Ring2][Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0...
COC(=O)Nc1ccc(C2=C(Cl)N[C@@H]([C@@H](CC(=O)N3CCOCC3)NC(=O)C=Cc3cc(Cl)ccc3N3CNNN3)N2)cc1
IdVaGqGwTdAfSdVdRqGlEpWqPqWqQkVkTfLkHwTfTpSpPpThQtRdHtLqCeGiGwSgIaIaGfNfQfWkIiLkTfAfAlHvCsFcYpGvVvEpSdPlKqIrLiRwViYdStGlIaLfNfQpSvEcIdKdEpDpTrSdFtFwGrVfQpEdIkIaIqHqDvQvYdKdMaAlElSqGaYsDgImAiLmLtKgLtEpTdTtVdGdYdGdDsSrQhRdPgIaCaLaPqSdKlGvDnRvNpVdIaYfTdDfCkWkVqTkGfWqGaYaRnKfLaRpDgKdIrQhNgTgLiQtKiAdKtIwPhLwVdTdNlEvElCqQcKv...
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
4Y8Y_2_k12
1
-11.4
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679
Q00944
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
YdEaIdQdRpEvRqIkEdLwGdRaCfIpGaEaGdQpFfGgDtVkHtQwGtIwYgMcSdPpEvNhPgAtMdAiVkAiIkKdTwCgKpNpCcTvSpDvSvVrRvEvKvFvLcQvEfAlLvTvMqRcQvFdDdHdPqHaIaVwKhLwIdGhVwIhTsEdNpPrVtWiItIiMtEhLdCqTpLqGfEqLqRlSvFvLlQqVvRcKvFpSvLdDdLpAlSlLlIlLlYaAlYlQsLvSlTvAvLlAlYvLcEvSvKvRqFhVfHqRqDdIdAaAsRrNqVkLgVhSnAdTsDrCgViKhLrGhDtFsKvLhPpIlKqWlMfAaPl...
YEIQRERIELGRCIGEGQFGDVHQGIYMSPENPAMAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKFSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSATDCVKLGDFKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEKLQ
4D4S_1_k12
0
-1.7
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753
A2RJT9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MTHFSQQDNFSVAARVLGALFYYAPESAEAAPLVAVLTSDGWETQWPLPEASLAPLVTAFQTQCEETHAQAWQRLFVGPWALPSPPWGSVWLDRESVLFGDSTLALRQWMREKGIQFEMKQNEPEDHFGSLLLMAAWLAENGRQTECEELLAWHLFPWSTRFLDVFIEKAEHPFYRALGELARLTLAQWQSQLLIPVAVKPLFRMTHFSQQDNFSVAARVLGALFYYAPESAEAAPLVAVLTSDGWETQWPLPEASLAPLVTAFQTQCEETHAQAWQRLFVGPWALPSPPWGSVWLDRESVLFGDSTLALRQWMREKGIQ...
3U41_1_k12
0
-3.2
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s17
Q9ZLT0
[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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LKISHQFPGGTIKEGDFRDRLVRNFAAEVEKRSKGAMKFEIYPGSSLMKTNAQFSSMRKGALDMALIPLSYAGGEVPELNIGLMPGLVVSYEQAYSWKTKPVGIELTRVLQEKGIVLISWIWQAGGVASRGKPVVEPEDAKGMKIRGGSREMDMILKDAGAAVVSLPSNEIYAAMQTGAMDAAMTSSTSFISFRLEEVAKALTTGRTGAYWFMFEPLMMSKAIFDKLPKDQRDMLMTVGAEMEKFALEAAKKDDIDVAAVYQKAGAKVVDLSDGTIKKWQDIARKTAWKDYGAKNEGCAKLLALAQQTLAENLYFQ
4MCO_1_k12
0
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1567
P0A6I8
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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1DIF_1_k12
0
-2.4
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8117
P46637
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SSIEKGQNRVIDASLTLIRERAKLKGELVRLLGGAKASTSLLGVPLGHNSSFLQGPAFAPPRIREAIWCGSTNSATEEGKELKDPRVLTDVGDVPVQEIRDCGVDDDRLMNVISESVKLVMEEEPLRPLVLGGDHSISYPVVRAVSEKLGGPVDILHLDAHPDIYDCFEGNKYSHASSFARIMEGGYARRLLQVGIRSINQEGREQGKRFGVEQYEMRTFSKDRPMLENLKLGEGVKGVYISIDVDCLDPAFAPGVSHIEPGGLSFRDVLNILHNLQADVVGADVVEFNPQRDTVDGMTAMVAAKLVRELAAKISKASSI...
6VSU_2_k12
0
-2.4
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s620
Q5R7P6
[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@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@@H1][Branch2][Ring1][Branch1][CH2]...
NC1=C2NCN([C@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]3O)C2NCN1
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2WH5_2_k12
2
-6.5
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5414
Q99986
[CH2][Branch1][O][CH2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCCCCCCCOCCOCCOCCOCCO
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4PR7_2_k12
0
-4.3
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P07550
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439352
Q9FCA6
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357556
C0HJX1
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5QGU_3_k12
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79718
P31012
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6DZ5_2_k12
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444590
Q9AR73
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753
Q47CW7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRF...
3QE3_1_k12
0
-3.5
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753
Q5RB23
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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FHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINNCMDYEPDHRPSFRAIIRDLNSL
6OCC_2_k12
0
-3.3
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446996
P97084
[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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SLRRGIYHIENAGVPSAIDLKDGSSSDGTPIVGWQFTPDTINWHQLWLAEPIPNVADTFTLCNLFSGTYMDLYNGSSEAGTAVNGWQGTAFTTNPHQLWTIKKSSDGTSYKIQNYGSKTFVDLVNGDSSDGAKIAGWTGTWDEGNPHQKWYFNRMSVSSAEAQAAIARNPHIHGTYRGYILDGEYLVLPNATFTQIWKDSGLPGSKWREQIYDCDDFAIAMKAAVGKWGADSWKANGFAIFCGVMLGVNKAGDAAHAYNFTLTKDHADIVFFEPQNGGYLNDIGYDSYMAFY
5D63_4_k12
2
-5.2
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s33
P30291
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5VD9_2_k12
1
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168266198
P0DTC1
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NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC1N[C@@H]2[C@H](O)CNC(=O)[C@H]2N1
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7XXP_2_k12
2
-6.9
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753
P0DTE8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4XY7_2_k12
0
-3.3
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s38
Q07820
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CCc1sc2c(c1-c1cccc3[nH]ccc13)[C@@H](N[C@H](Cc1ccccc1)C(=O)O)NCN2
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6QZ6_1_k12
1
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s133
Q498M4
[CH2][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH3]
CCC=CCCCCCCCC(=O)OC[C@H](O)CO
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MYKPVSLFLFFLILAAAIHTNAVQSADEAISKAAVLIRQPWLNEVMTGITHLGASSFLLPLIVIIGAGMFFYRKTWDGLLMLLVFGTDRLLNKVLKEWIERVRPDFAPLVHESSFSFPSGHSMNAACVYPVIAYFLVKHLPFLSKHKKMVYIIAGVIAVLVGISRVYLGVHFVTDVLGGFSLGLLLFFLVKGFDEKIKRFR
5JKI_2_k12
0
-4.6
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174
P11309
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIGGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
8R18_2_k12
0
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s345
P9WNX1
[CH0][Branch2][Ring1][C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][#Branch2][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][Ring2][Ring1][=Branch2]
COc1ccc(CC2=C(N)NC(N)NC2)cc1OC
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6NNE_2_k12
1
-7.6
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8133
Q9KK91
[OH0][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][OH0][H]
CCCCOCCO
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7EQR_1_k12
0
-3.3
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62551
P51449
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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KYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTAWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQ...
4MOL_1_k12
0
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8172
O00370
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8EA9_2_k12
0
-3.4
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14151193
P84751
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][C@@H1][NH0][Branch1][C][CH3][C@@H1][Branch1][Branch1][CH2][CH2][Ring1][=Branch1][CH2][C@@H1][Ring1][=N][OH0][H]
COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C
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EVKLSESGPGLVKPSQSLSLTCTVTGYSITTNYAWTWIRQFPGNKLEWMGYIRSSVITRYNPSLKSRISITQDTSKNQFFLQLNSVTTEDTATYYCARYDYYGNTGDYWGQGTSVTVSSAKTTPPSVYPLAPGTAALKSSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLTSSVTVPSSTWPSQTVTCNVAHPASSTKVDKKIVPRDIVITQDELSNPVTSGESVSISCRSSRSLLYKDGRTYLNWFLQRPGQSPQLLIYLMSTRASGVSDRFSGSGSGTDFTLEISRVKAEDVGVYYCQQFVEYPF...
2AJY_2_k12
2
-5.6
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81462
B7I4U0
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OCCN(CCO)C(CO)(CO)CO
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8D7F_1_k12
0
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s608
O50008
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C[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCN[C@H]32)[C@H](O)[C@@H]1OP(=O)(O)O
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SLTRIDHIGIACHDLDATVEFYRATYGFEVFHTEVNEEQGVREAMLKINDTSDGGASYLQLLEPTREDSAVGKWLAKNGEGVHHIAFGTADVDADAADIRDKGVRVLYDEPRRGSMGSRITFLHPKDCHGVLTELVTSAAVESP
6WF7_1_k12
1
-7.4
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174
Q8T6T2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3ENM_1_k12
0
-2.4
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679
Q8A9S3
[OH0][=S@@][Branch1][C][CH3][CH3]
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6FBA_5_k12
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Q05523
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5ZQC_2_k12
2
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8117
Q9H2K2
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4AVU_1_k12
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8179
P29274
[OH0][Branch1][=Branch1][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCC
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6EUN_1_k12
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s17
P0AEY8
[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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8B1W_2_k12
0
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753
Q8JUX6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SSATPIVQFQGESNCLKCFRYRLNDKHRHLFDLISSTWHWASPKAPHKHAIVTVTYHSEEQRQQFLNVVKIPPTIRHKLGFMSMHLL
2AYE_1_k12
0
-2.7
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s124
P0A2K1
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][S][CH2][N+1][Branch1][C][H][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][#Branch2]
CC(=[NH+]CC1=C(O)C(C)NC=C1COP(=O)(O)O)C(=O)O
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TTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKNYAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRMGKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLMGAEVIPVHSGSATLTDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVGLIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSISAGLDFPSVGPQHAYLNSIGR...
7LGX_6_k12
1
-10.2
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174
Q9Y253
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4P18_2_k12
0
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679
Q3YYB6
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6Y73_3_k12
0
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445514
P11309
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1F6A_2_k12
2
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176
Q64BR7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3D8P_2_k12
0
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702
186749
[OH0][Branch1][C][H][CH2][CH3]
CCO
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ATTYGTSTSVGVHNAYEKEKYRYFADALDSGAALLELDLWSNALGRSWRVSHSNPLGNNSNCEGAANASELRTKSRDQDFAGCLSDMRAWHDAHPGHRPILLKIEMKDGFNAKGGRGPAEFDALIRQKLGDAVYGPGDLTGGHATADEAVRAGGWPSRADLAGKFLFELIPGTVEEKNPFDKLWTDVEYAGHLKDLAAQGKLAQSTAFPAVHGAAPGDPRERYADPALRPWFVVFDGDAATYLNGSIDTSWYDTRHYLLIMTDAHNVPPVIDGTHPTEAEALARVRQLAAAHASFATADWYPLPSVLKTVVPRGA
3H4W_1_k12
0
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17589905
P31947
[CH2][Branch2][Ring1][Branch2][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][Branch2][=OH0][OH0][CH0][=CH0][Branch1][O][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][N]
O=C(COc1ccccc1P(=O)(O)O)Nc1cc(Cl)cc(Cl)c1
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4DHS_1_k12
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64960
P0A2K1
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7P59_4_k12
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130215601
P29474
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