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
3777159
P23222
[C@@][Branch1][=Branch2][N@@+1][Branch1][C][H][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
[NH3+]C(CO)(CO)CO
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5QDX_1_k12
0
-2.8
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5288834
P00327
[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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8G4V_2_k12
0
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176
P16094
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5RBX_4_k12
0
-2.5
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s494
P07984
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4Z35_1_k12
1
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444205
P15379
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4MAV_1_k12
0
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22298968
P0A1X3
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CCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
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EKEWHIVPVSKDYFSIPNDLLWSFNTTNKSINVYSKCISGKAVYSFNAGKFMGNFNVKEVDGCFMDAQKIAIDKLFSMLKDGVVLKGNKINDTILIEKDGEVKLKLIRGI
1Y9T_1_k12
2
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s715
P12425
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COc1cc(CC2=C(N)NC(N)NC2)cc(C=CC(=O)N2NCc3ccccc3[C@@H]2c2ccc(C)cc2)c1OC
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TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRKKLVPR
6PR6_3_k12
1
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444205
P05088
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3WOG_2_k12
0
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s48
P50247
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[OH0][=S@@][Branch1][C][CH3][CH3]
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7KI7_3_k12
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28154431
P19052
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COCCOC[C@H](C)N
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8AT0_1_k12
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64689
O60885
[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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TLVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGNFRVMLVKVGEQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVE...
7T79_2_k12
1
-7.7
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174
P74416
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
4QL1_2_k12
0
-2.2
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817115
P00766
[CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][=CH1][CH0][Branch1][C][BrH0][=CH1][Ring1][=Branch2]
O=c1cc(Br)cc[nH]1
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5S41_1_k12
0
-4.1
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73544
P19870
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527448
Q978J0
[CH2][Branch1][Ring1][CH1][=OH0][CH2][SH0][H]
O=CCCS
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SIEDTPIVLIGAGNLATNLAKALYRKGFRIVQVYSRTEESARELAQKVEAEYTTDLAEVNPYAKLYIVSLKDSAFAELLQGIVEGKREEALMVHTAGSIPMNVWEGHVPHYGVFYPMQTFREVDFKEIPFFIEASSTEDAAFLKAIASTLSNRVYDADSEQRKSLHLAAVFTCNFTNHMYALAAELLKKYNLPFDVMLPLIDETARKVHELEPKTAQTGPAIRYDENVIGNHLRMLADDPAMQRLYELLSRSIHERQSIEDTPIVLIGAGNLATNLAKALYRKGFRIVQVYSRTEESARELAQKVEAEYTTDLAEVNPYA...
3D1L_1_k12
0
-2.9
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174
Q8DIF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QAO_2_k12
0
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17656
P40732
[CH3][CH0][Branch1][C][CH3][=CH1][CH2][CH2][CH3]
CCCC=C(C)C
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4JXN_1_k12
0
-4
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6503
Q9X248
[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
EdCaSaGdNaLeFaTaQdRqTkGdTkIdTwSaPpDpYaPqNwPfYhPaKaSfSdEkChSkYyTkIqDaLyEdEpGpFdMwVkTkLkQfFwEdDdIwFaDaIfEdDdHdPdEpVdPfCpPpYfDkYaIkKwIkKdAdGdSpKdViWdGdPrFdChGhEgKdStPdEdPiIdSgTrQrShHrSiImQmIiLiFiRgSgDhNgSdGdEtNiRrGtWtRmLmSmYmRgAd
ECSGNLFTQRTGTITSPDYPNPYPKSSECSYTIDLEEGFMVTLQFEDIFDIEDHPEVPCPYDYIKIKAGSKVWGPFCGEKSPEPISTQSHSIQILFRSDNSGENRGWRLSYRA
3POJ_1_k12
0
-3.4
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s831
P20712
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH0][Branch1][P][NH0][Branch1][C][H][C@H1][NH0][Branch1][C][H][CH2][CH1][=CH1][NH0][Ring1][#Branch1][H][=CH1][Ring2][Ring1][Ring2]
O=C(O)c1cccc(N[C@@H]2NC=CCN2)c1
AdEaIfKdQqGdIwRdEkVfIkLfCaKqDdQpDvGrKhIqGqLwRqLwKaSdIdDpNqGwIiFfVtQqLaVhQfApNpSgPsAcSvLvVsGpLdRaFhGqDkQtVwLqQdIkNvGrEhNgCrAgGpWpSgSsDvKnAvHvKvVvLsKsQpAdFdGpEgKiIiTmMtTiIiRhDtRnPvFqEkRgTkIwTkMaHfKqDdSdTvGlHdVqGaFfIdFdKaNlGqKfItTaSdIgVhKpDpSgSsAcAvRvNrGvLpLdTgEqHkNhIfCqEaIkNpGnQfNgVcInGlLpKhDvSvQvIvAvDvIdLsSnTpSdGhTrViVi...
AEIKQGIREVILCKDQDGKIGLRLKSIDNGIFVQLVQANSPASLVGLRFGDQVLQINGENCAGWSSDKAHKVLKQAFGEKITMTIRDRPFERTITMHKDSTGHVGFIFKNGKITSIVKDSSAARNGLLTEHNICEINGQNVIGLKDSQIADILSTSGTVVTITIMPAFIFEHIIKRMAPSIMKSLMDHTIPEVIKQGIREVILCKDQDGKIGLRLKSIDNGIFVQLVQANSPASLVGLRFGDQVLQINGENCAGWSSDKAHKVLKQAFGEKITMTIRDRPFERTITMHKDSTGHVGFIFKNGKITSIVKDSSAARNGLLT...
7FTA_2_k12
1
-7.2
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61743
P26358
[CH2][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH1][=CH2]
C=CCCCCCCCC(=O)O
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DGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLADLEDNWETLNDNLKVIEK...
5K2A_1_k12
0
-4.7
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8200
Q6GKU0
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6NRU_4_k12
0
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447053
P95629
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6RV6_1_k12
0
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s581
A0R4M9
[NH0][Branch1][C][H][Branch1][=N][CH2][CH2][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@H1][CH2][CH2][CH2][CH1][=CH1][Ring1][=Branch1]
OS(O)(O)CCN[C@@H]1C=CCCC1
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SGDSDFVVVANRLPIDLSWKRSPGGLVTALEPLLRRRRGAWIGWPGIPDSDEDPIVDGDLVLYPVRLSADDVAQYYEGFSNATLWPLYHDVIVKPIYNRQWWERYVEVNRRFAEATSRAAARGATVWVQDYQLQLVPKMLRELRPDLTIGFFLHIPFPPVELFMQLPWRTEITDGLLGADLVGFHLPGGAQNFLFLARRLVGANTSRASVGVRSKFGEVQIGSRTVKVGAFPISIDSADLDRQARQRSIRQRARQIRAELGNPRRILLGVDRLDYTKGIDVRLQAFAELLAEGRVNREDTVFVQLATPSRERVEAYRLLR...
5K41_3_k12
0
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O95180
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24906267
Q96NX5
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2JAM_2_k12
1
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753
Q326L3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1GK2_1_k12
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8117
Q2M2I8
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OCCOCCO
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3PMI_2_k12
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311
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444958
Q6P988
[SH1][CH2][CH2][OH0][H].[SH2].[CH4].[CH4].[OH1][H]
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8172
P14061
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6DTP_5_k12
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3I1K_2_k12
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s560
P39651
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8UDK_2_k12
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753
P02945
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5FAF_1_k12
0
-3
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753
P11838
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdTkGfSkAwTkTwTaPqIlDdSqLlDsDqAfYiIwTtPwVkQfIwGaTvPvAtQdTiLfNtLaDgFeDkTlGvSaSwDaLaWeVfFeSaSpElTaTdApSvElVaDdGqQgTrIhYdTyPqSvKpSgTpTqAkKdLwLpSpGpAkTkWfSkIdSaYdGdDvGgSwSiSwSiGaDgVwYiTwDtTwVmSdVgGrGhLqTiVfTgGrQaAiVyEhSyAtKhKyVtSdSnSvFnTsEvDrSnTrIhDgGtLyLqGyLnAfFaSqTvLrNaTgVmSpPpTdQgQgKgTgFpFlDvNrArKqAvSvLaDcSaPsVkFwTkAwDa...
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5QBT_3_k12
0
-3.1
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s45
P05164
[CH0][=CH0][Branch2][Ring1][O][NH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring1][#Branch2][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][NH1][NH0][Ring2][Ring1][=Branch1][H]
NC1=NC2=C(NNN2)C(OCc2ccccc2)N1
CdPdEpQdDdKdYdRaTdIpTqGqMaCcNpNpRvRvShPrTcLvGqAgSpNpRdAdFdVdRdWpLdPqAdEdYaElDvGrFpSdLhPhYpGvWrTdPpGpVrKaRdNpGpFhPhVdAdLdApRvAvVcScNvEpIpVvRdFdPdTvDvQvLdTdPdDdQpEpRdSdLvMvFvMvQvWvGvQvLvLvDvHvDvLrDdFdTdPdEdPdVdNdClEqTdSdCpVdQpQdPpPqCwFdPwLaKqIdPdPpNpDdPvRpIdKpNdQnArDdCtIhPgFdFgRqSaCdPwApCdPpGpSdNpIpTdIdRtNaQhIdNdAlLaTdSl...
CPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFT...
5WDJ_5_k12
1
-7.6
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8094
P00929
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH3]
CCCCCCC(=O)O
GdApPdPpIvMvGvSlSvVvYlIlTvVlElLlAvIlAlVvLlAlIqLvGlNlVvLlVlCvWvAlVcWvLvNdSvNvLnQdNdVlTlNvYvFlVvVnSqLlAsAvAlDlInLcVcGsVvLqAlIsPvFlAvIsTvIqSvTvGlFdCkAdAqClHlGvClLlFcIsAlClFpVnLqVlLsAlQlSlSnIlFlSsLlLlAvInAlIvDlRlYlIcAcIlApIpPvLvRcYsNpGvLpVdTdGpTvRvAsAvGvIsIsAvIvCsWsVvLvSsFcAcIlGsLsTvPlMsLvGpWqNwNqClGvQpPaKpEvGvKqAcHvSvQnGv...
GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRSADLEDNWETLNDNLKVIEKADNA...
5OLZ_1_k12
0
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s181
P51123
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5NQT_1_k12
1
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2762940
Q04544
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O=C(O)Cc1coc2ccccc12
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6T71_2_k12
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s85
P9WQB3
[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
GdGdVdHdEdLcSpAlFlElQvLlVlVvEvLlVvRpHdDpDlSqWvPvFaLaKdLwVdSdKcIvQvVvPvDcYlYcDvIqIqKpKdPtIhAgLsNvIrIlRnEvKcVsNvKvCvEvYdKpLdAlSvEvFsIvDvDrIvEvLsMsFlSvNsCqFcErYvNdPpRcNpTdSsEnAnKvAsGsTvRvLsQvAvFvFsHvIvQsAcQvKvLsGvLrHdGdVdHdEpLcSpAlFvEvQvLlVlVvEvLlVvRpHdDpDlSlWvPvFaLaKdLwVdSdKcIvQvVvPvDcYlYcDvIqIqKvKdPdIhAgLsNvIrIlRnEvKcVs...
GGVHELSAFEQLVVELVRHDDSWPFLKLVSKIQVPDYYDIIKKPIALNIIREKVNKCEYKLASEFIDDIELMFSNCFEYNPRNTSEAKAGTRLQAFFHIQAQKLGLHGVHELSAFEQLVVELVRHDDSWPFLKLVSKIQVPDYYDIIKKPIALNIIREKVNKCEYKLASEFIDDIELMFSNCFEYNPRNTSEAKAGTRLQAFFHIQAQKLGLHVHELSAFEQLVVELVRHDDSWPFLKLVSKIQVPDYYDIIKKPIALNIIREKVNKCEYKLASEFIDDIELMFSNCFEYNPRNTSEAKAGTRLQAFFHIQAQKLGLHVT
5UIY_1_k12
2
-5.5
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6329
P58154
[NH0][Branch1][C][CH3][Branch1][C][H][H]
CN
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LTCDQLPKAAINPIQEFIDSNPLEFEYVLTETFECTTRIYVQPARWSTTKAPTALDIKGTQIMAYDFVGGPENSAHLNECHTGDKQVWYFQYTNLLTDNGSSYCAYRCNGTEIIEYKCASNNNGTDPLQHQAMEVAKTVPNGDKIHYAKSNCPETHGCFAFY
6KFC_1_k12
0
-1.5
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16385222
Q9H7Z6
[NH0][Branch1][C][H][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][FH0]
O=C(NNS(=O)(=O)c1ccccc1F)c1ccccc1
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KYVDKIHIGNYEIDAWYFSPFPEDYGKQPKLWLCEYCLKYMKYEKSYRFHLGQCQWRQPPGKEIYRKSNISVHEVDGKDHKIYCQNLCLLAKLFLDHKTLYFDVEPFVFYILTEVDRQGAHIVGYFSKEKESPDGNNVSCIMILPPYQRRGYGRFLIAFSYELSKLESTVGSPEKPLSDLGKLSYRSYWSWVLLENLRDFTLSIKDLSQMTSITQNDIISTLQSLNMVKYWKGQHVICVTPKLVEEHLKSAQYKKPPITVDSVCLKWAP
6OWI_1_k12
1
-8.8
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86314949
A5D1G6
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][Branch1][#C][C@@H1][Branch1][=Branch2][N@+1][Branch1][C][H][Branch1][C][H][H][CH2][OH0][H][=CH1][CH1][=CH1][Ring1][S]
COc1cccc([C@@H]([NH3+])CO)c1
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MNTVPFTSAPIEVTIGIDQYSFNVKENQPFHGIKDIPIGHVHVIHFQHADNSSMRYGYWFDCRMGNFYIQYDPKDGLYKMMEERDGAKFENIVHNFKERQMMVSYPKIDEDDTWYNLTEFVQMDKIRKIVRKDENQFSYVDSSMTTVQENELSDPAHSLNYTVINFKSREAIRPGHEMEDFLDKSYYLNTVMLQGIFKNSSNYFGELQFAFLNAMFFGNYGSSLQWHAMIELICSSATVPKHMLDKLDEILYYQIKTLPEQYSDILLNERVWNICLYSSFQKNSLHNTEKIMENKYPELL
5STK_1_k12
2
-6.1
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311
P16608
[C@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
MdTaTlLvEvAlFlAvKvAqRvSvElGqRfAaAfLeIePeYeLeTeAcGqFvPvShRnEvGlFrLvQvAvVlEvEqVcLpPvYrAhDsLaLyEeIyGeLdPqYdScDpGvPpVlIvQvRvArSsEvLnAsLvRvKrGpMgSdVlQvGnAvLlEvLvVlRlEvVsRvAvLvTdEpKhPaLyFeLyMeTyYeLcNpPvVcLvAvWcGpPlElRvFsFlGlLsFnKvQvAsGpAhTqGaVyIeLyPeDpLdPlPcDvEvDcPvGvLsVlRvLsAnQvEvIsGrLhEfTyVeFyLeLdAePpTpSdTdDlAvRsIlAlTsVrVv...
MTTLEAFAKARSEGRAALIPYLTAGFPSREGFLQAVEEVLPYADLLEIGLPYSDGPVIQRASELALRKGMSVQGALELVREVRALTEKPLFLMTYLNPVLAWGPERFFGLFKQAGATGVILPDLPPDEDPGLVRLAQEIGLETVFLLAPTSTDARIATVVRHATGFVYAVSVEVKDLVRRIKARTALPVAVGFGVSGKATAAQAAVADGVVVGSALVRALEEGRSLAPLLQEIRQGLQRLPLP
1UJP_1_k12
2
-5.5
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s232
P32754
[CH3][C@][Branch1][Ring1][OH0][H][CH2][C@@H1][Ring1][Branch1][CH1][Branch1][C][CH3][OH0][H]
CC(O)[C@H]1C[C@]1(C)O
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ALWQFNGMIKCKIPSSEPLLDFNNYGCYCGLGGSGTPVDDLDRCCQTHDNCYKQAMKLDSCKVLVDNPYTNNYSYSCSNNEITCSSENNACEAFICNCDRNAAICFSKVPYNKEHKNLDMMNC
1GH4_1_k12
0
-4.4
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64689
O93740
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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5C8L_1_k12
2
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124219488
Q8T6T2
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C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(OCC(=O)O)c2)c1
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AMKIVKRALTFEDVLLRPGYSEVLPKEVKIHTKLTKNITLNMPLISAAMDTVTEHRAAIMMARLGGLGVIHKNMDIASQVREVKRVKKSKEYPDANKDNFGRLRVGAAIGVGQMDRVDALVEAGVDVVVLDSAHGHSKGIIDTVKAIKAKYPNLDLIAGNIATAAAAKALCEAGVDAVKVGIGPGSICTTRIVSGVGVPQISAIDECVEEANKFGVPVIADGGIKYSGDIAKALAVGASSVMIGSLLAGTDESPGELFTYQGRQYKSYRGMGSLGAMQKLVPEGIEGRVPYVGSIRSVVHQLLGGLRSSMGYVGAKDIED...
5UQF_3_k12
1
-7.6
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753
P0ABQ6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
8IZI_1_k12
0
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439353
P86993
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
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5T54_4_k12
0
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s584
P39434
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O[C@@H]1CNC[C@H]1N1C=C(COC2=CC(Br)=CNC2)NN1
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8C70_1_k12
1
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444205
O28017
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6TT0_1_k12
0
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445395
Q9KQH9
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7ABY_2_k12
1
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s2
O59952
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OCCN1CCN(CCS(O)(O)O)CC1
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6UTB_2_k12
0
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s70
O57693
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1UXV_2_k12
1
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753
Q39054
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3PUO_2_k12
0
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87517
Q7Z2E3
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O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O
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PHSHPALTPEQKKELSDIAHRIVAPGKGILAADESTGSIAKRLQSIGTENTEENRRFYRQLLLTADDRVNPCIGGVILFHETLYQKADDGRPFPQVIKSKGGVVGIKVDKGVVPLAGTNGETTTQGLDGLSERCAQYKKDGADFAKWRCVLKIGEHTPSALAIMENANVLARYASICQQNGIVPIVEPEILPDGDHDLKRCQYVTEKVLAAVYKALSDHHIYLEGTLLKPNMVTPGHACTQKYSHEEIAMATVTALRRTVPPAVTGVTFLSGGQSEEEASINLNAINKCPLLKPWALTFSYGRALQASALKAWGGKKENL...
2OT1_1_k12
1
-7.9
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s428
Q8TWG5
[NH0][CH2][CH0][Branch2][Ring1][#C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][NH0][CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH2][CH0][Branch1][C][CH3][=CH1][Ring1][Branch2][=CH0][Branch1][#Branch1][OH0][C@@H1][Branch1][C][CH3][CH3][NH0][Branch1][C][H][CH1][Ring2][Ring1][O][NH0][Branch1...
CC1=CN2NC=C(NC(=O)C3=C(OC(C)C)NC4NC([C@]56CO[C@](C)(C5)C6)=CN4C3)C2NC1
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8UCC_1_k12
1
-10.2
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90263
C4Z158
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCO
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6HSA_4_k12
0
-3
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s70
P09651
[CH1][=CH1][CH0][Branch2][Ring1][#Branch2][NH0][CH2][CH2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][CH2][CH2][Ring1][#C][=CH1][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring2][Ring1][=C][Ring1...
Cc1ccccc1C(=O)N1CCN(c2ccc3c(c2)=CNNC=3N)CC1
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IENGYTCEEPYYYMEGPKCVPVCGVPREPFEEKIIGGSDADIKNFPWQVFFDNPWAGGALINEYWVLTAAHVVEGNREPTMYVGSTSVQTSRLAKSKMLTPEHVFIHPGWKLLAVPEGRTNFDNDIALVRLKDPVKMGPTVSPICLPGTSSDYNLMDGDLGLISGWGRTEKRDRAVRLKAARLPVAPLRKCKEVKVEEAYVFTPNMICAGGEKGMDSCKGDSGGAFAVQDPNDKTKFYAAGLVSWGPQCGTYGLYTRVKNYVDWIMKTMQENS
8GMN_1_k12
1
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s35
P63086
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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2GM9_1_k12
1
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s1011
P0A741
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NC1NC(=O)C2=C(N1)N[C@@H]1O[C@@H]3CO[P@@](=O)(O)O[C@@H]3C(=O)[C@@H]1N2
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4PYD_1_k12
1
-8.7
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753
O93740
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKHLEEKTLSTRQIFKGRYLKIEQDQVQAPDGRTYTREYILHPGAAMMIPLLPNGNVVMIHQYRHAVKKVFLEFPAGKRDHNEETLLTAKRELLEETGYEAKDWKFLTTIHPVIGYSNEHIDLYLARDLTHLEQRLDQGQFIEVVEVKPADLMQLVLEGKVSDVKTQIGAFWLDKFLRGEWNHLEEKTLSTRQIFKGRYLKIEQDQVQAPDGRTYTREYILHPGAAMMIPLLPNGNVVMIHQYRHAVKKVFLEFPAGKRDHNEETLLTAKRELLEETGYEAKDWKFLTTIHPVIGYSNEHIDLYLARDLTHLEQRLDQGQ...
5C8L_3_k12
0
-3.9
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753
A0R2E6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GVVHVLSKNIDVKNLQGTFYEIATNASDKIFPGLACRCTKYEFSGLKRDGNLGYVLINFSCARNFIFGEKKSEMTFKLILNKPLDENTTTVEEFNASIYLVQGNQQILLNGNINIIYAELNEQNEFEHLILGGQKSIEPMIIMSKYRTVLLDTYNKLINSLYLAGYEPSLLTWPFIIQTDQTFCD
6TLB_1_k12
0
-2.6
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753
P00918
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TIVKPAGPPRVGQPSWNPQRASSMPVNRYRPFAEEVEPIRLRNRTWPDRVIDRAPLWCAVDLRDGNQALIDPMSPARKRRMFDLLVRMGYKEIEVGFPSASQTDFDFVREIIEQGAIPDDVTIQVLTQCRPELIERTFQACSGAPRAIVHFYNSTSILQRRVVFRANRAEVQAIATDGARKCVEQAAKYPGTQWRFEYSPESYTGTELEYAKQVCDAVGEVIAPTPERPIIFNLPATVEMTTPNVYADSIEWMSRNLANRESVILSLHPHNDRGTAVAAAELGFAAGADRIEGCLFGNGERTGNVCLVTLGLNLFSRGVD...
3HPS_2_k12
0
-4.2
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16122569
P33324
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2IME_2_k12
2
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164513248
P55055
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5SQ8_1_k12
1
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8117
P18858
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OCCOCCO
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8GET_1_k12
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7RUY_2_k12
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3H6U_3_k12
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1C9Y_2_k12
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64960
Q6P6C2
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4EXK_2_k12
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753
Q9P6M0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdSdMpIvVlTvQvTlHlRvAvIlSvQcVcVcKvQpApKpDpNvSvVvWvIvKcIqLvTvYqShAaIdDaVlEvEvFsQqLvWvLvKvRvKvNvLdNhVdSdLsDvLsIvKvSvWsCcDvKvYpGpVhLhMhKpGvSd
GSMIVTQTHRAISQVVKQAKDNSVWIKILTYSAIDVEEFQLWLKRKNLNVSLDLIKSWCDKYGVLMKGS
4ZDT_1_k12
0
-2.4
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s164
Q8IL11
[C@H1][Branch2][Ring1][#Branch1][C@H1][CH2][CH2][CH2][C@H1][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH2][Ring1][=C][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2]
Oc1ccc(C(c2ccc(O)cc2)[C@H]2CCC[C@H](c3ccc(O)cc3)C2)cc1
SdLcAlLlSvLdTdAlDvQrMlVlSvAlLlLvDvAlEdPfPdIfLdYaSwEpYdDdPpTpRdPdFdSaEqAcSrMvMvGvLrLlTqNvLlAlDvRvEvLlVvHsMvIlNsWsAqKvRsVnPrGlFlVvDvLaTdLpHvDvQlVvHqLlLcElCqAqWsLqElIlLlMlIlGvLqVlWvRvScMlEvHpPqGqKwLtLpFsAhPpNpLdLiLgDgRlNvQvGlKvCrVyEpGpMrVsEvIlFrDvMlLsLnAvTlSsSpRvFcRnMvMvNvLpQdGpEsEnFsVsClLlKsSsIlIsLsLlNpSrGcVlYpTvLvKpScLv...
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCLSDLLLEMLDAHR
5E0W_1_k12
1
-12.3
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753
P84751
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdVwKaLkVaEkSdGfGaGaLeVdKePaGqGaSkLtKkLiSkCiAaAiSdGdFdIqFqSlNqYwAkMkSwWkVwRwQaTaPpEvKrRdLiEgWtVaAkTiIaShGsGvGfRpNdImYdSgLdDpSvVcKvGvRfFwTdFwFgRaDdNsAvRrNrTmLtYmLiQiMgSgSnLdRdSqErDpTfAtMwYmFkCmSaRiEaNdYvGpSgSdFrTdYdWiGhQpGtTgLtVhTgVyShSpAdKdTfTdPaPwSdVkYdPwLaAdPdGqSdAdAdQvTpNdSqMkVdTkLiGkCiLkVtKwGfYgFdPdEdPdVkTdVkTdWkNp...
EVKLVESGGGLVKPGGSLKLSCAASGFIFSNYAMSWVRQTPEKRLEWVATISGGGRNIYSLDSVKGRFTFFRDNARNTLYLQMSSLRSEDTAMYFCSRENYGSSFTYWGQGTLVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR
4P3D_3_k12
0
-3.2
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753
D4QFE7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
LdKdPqNdVdKdEdIpPvGdPpKvAlRvKvVvIvEvEvHcHvKvYpMhAdTdTdTpNdDdPvNqElYpFsLaVaIfEdRaAfEdGfVqYwWtIqDhVpDvGrNgViLfLgDeFqScScGvIqGqVqMqNqVqGgLrRdNdPpKlVlIvEvAlIlKvKvQvLvDvLpVdLfHfAdAqGcTqDpYdYnNdPdYlQlVvEvLlAqKvKvLcVqEvIqAaPpGdDdIfEaRkKgVkFwLkSdNfSaGqTlEvAlNvEvAvAvLqKlIlAlKcWqSlTlNvRaKnMaFeIeAeFeIaGlAaFqHrGdRlTaHlGvTrMlSlLrTd...
LKPNVKEIPGPKARKVIEEHHKYMATTTNDPNEYFLVIERAEGVYWIDVDGNVLLDFSSGIGVMNVGLRNPKVIEAIKKQLDLVLHAAGTDYYNPYQVELAKKLVEIAPGDIERKVFLSNSGTEANEAALKIAKWSTNRKMFIAFIGAFHGRTHGTMSLTASKPVQRSRMFPTMPGVVHVPYPNPYRNPWGIDGYENPDELINRVIDYIEEYLFEHYVPAEEVAGIFFEPIQGEGGYVVPPKNFFKELKKLADKHGILLIDDEVQMGMGRTGRMWAIEHFDIVPDIVTVAKALGGGIPIGATIFRADLDFGVSGVHSNTF...
7VNT_2_k12
0
-3.1
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6054
P0A433
[CH1][=CH0][Branch1][Branch1][CH2][CH2][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
OCCc1ccccc1
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DRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNP...
1I0B_2_k12
0
-3.7
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12388
P25043
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC
TdQdEdLqGqNqAfNfFlElNqFvIqGqAaTpEvGfFaSaEpIcAlYlQvFlTlSlHvIlLlTvLvGlYlAvVvMlLvAvGlLlLcYvFlIvLvTcIlKvNlVfDdKpKlFlQsMlSlNsIvLlSlAnVvVlMsVvSlArFnLvLlLsYvAvQqAsQvNlWsTnSqSqFwTdFaNdEpEvVvGgRhYiFhLgDdPpSpGgDdLhFrNdNpGcYsRvYlLvNsWqLlIvDnVqPlMsLlLlFlQsIlLcFsVqVfSpLaTdTpSdKdFsSvSvVlRsNvQlFrWnFvSlGsAnMlMlIsIvTlGqYvIvGlQrFrYcEvVr...
TQELGNANFENFIGATEGFSEIAYQFTSHILTLGYAVMLAGLLYFILTIKNVDKKFQMSNILSAVVMVSAFLLLYAQAQNWTSSFTFNEEVGRYFLDPSGDLFNNGYRYLNWLIDVPMLLFQILFVVSLTTSKFSSVRNQFWFSGAMMIITGYIGQFYEVSNLTAFLVWGAISSAFFFHILWVMKKVINEGKEGISPAGQKILSNIWILFLISWTLYPGAYLMPYLTGVDGFLYSEDGVMARQLVYTIADVSAKVIYGVLLGNLAITLSNK
6RFB_2_k12
2
-5.3
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753
P9WFX5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4GIU_1_k12
0
-3
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445184
P11838
[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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5VU0_1_k12
0
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5288834
Q9Y3R4
[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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1XMD_1_k12
0
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250653
O00560
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CS(=O)(=O)Nc1ccc(C(=O)O)cc1
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7FT9_2_k12
2
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867
P08801
[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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6DTK_1_k12
0
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753
Q4JAK2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5B7N_1_k12
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679
P11586
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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1PE8_2_k12
0
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130215601
Q07889
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][H]
NC1=C2NCNC2NCN1
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5FAK_1_k12
2
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444205
P22303
[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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EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQ...
4M0F_2_k12
0
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445184
Q8TEH3
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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6SEJ_2_k12
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64960
Q7BQ98
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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5UI2_3_k12
0
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s856
P54635
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8058
P0C0Y9
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
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3U0P_3_k12
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767
P21836
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
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1N5M_5_k12
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