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
P51763
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5C0I_2_k12
0
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176
P02883
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7PYP_1_k12
0
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8172
Q8GWS0
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4GYB_2_k12
0
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5288834
P41595
[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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5FMT_2_k12
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176
O87489
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6NVU_1_k12
0
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s658
P52732
[CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][#Branch2][NH0][Branch2][Ring1][C][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][FH0...
COc1ccc(NC2Nc3cc(C(=O)O)ccc3N2Cc2ccccc2C(F)(F)F)cc1F
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3ZCW_2_k12
1
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702
P07711
[OH0][Branch1][C][H][CH2][CH3]
CCO
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TLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFNRKPRKGKVFQEPLFYEAPRSVDWRKKGYVTPVKNQGQCGSSWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGYMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDLDHAVLVVGYGFESTESNNKYWLVKNSWGEEWGNKGYVKMAKDRRNHCGIASLASYPTV
6JD0_3_k12
0
-1.9
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679
P15121
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGdTnTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIqCdTdSpEvDcMqLqNpPhNpYsEvDvLsLvIvRvKdSdNqHvNrFmLfViQdAdGdNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKeFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRwPnNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIdDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7K6D_1_k12
0
-2.7
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174
P48740
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdSkHkSkMkRkYkFkFwTkSwVkSdRqPqGpRpGdEqPtRwFiIkAmVwGiYdViDqDpThQtFfVwRiFdDtSpDvAdAdSpQlRwMiEdPtRdAdPpWlIcEvQpEdGdPpEvYlWrDvGvElTsRvKvVvKvAvHvSnQvTqHvRsVvDqLvGvTlLvRcGvCvYvNvQhSdEsAnGdSmHkTmVkQmRwMmYwGaCfDmVdGdSpDvWlRaFtLdRfGiYwHiQfYmAdYiDrGpKhDtYaIkAiLqKdErDvLlRqSaWmTdAgApDdMpCsAsQvTvTvKrHvKvWcEvAvAvHvVvAsEvQvLrRvAcYcLr...
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGCYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMCAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWVAVVVPSGQEQRYTCHVQHEGLPKPLTLRWEGMGM
6TDQ_1_k12
0
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s147
O75469
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3CE6_1_k12
1
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86223080
P56817
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4R91_1_k12
1
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24779691
P00163
[P@][=Branch1][C][=OH0][Branch2][Ring2][Branch2][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][P@@][=Branch1][C][=OH0][Branch2][Ring1][=Branch1][OH0][CH2][C@@H1][Branch1][=Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][OH0][H][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1...
CCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H](O)CO[P@](=O)(O)OC[C@@H](COC(=O)CC)OC(=O)CCC)OC(=O)CCC
MdAdFcRcKcSpNdVpYpLsSvLvVvNcScYqIfIwDfSpPwQaPqSvSfIaNdYcWlWvNlMlGlSvLvLlGvLvClLlVvIlQqIlVvTlGvIvFvMlAvMvHqYaSdSlNfIlEvLcAqFlSvSsVlEvHcIlMvRpDvVnHdNcGsYlIlLsRvYlLcHnAvNlGsAlSvFlFsFlMvVsMlFvMsHnMvAlKvGcLvYfYqGvScYcRaSpPpRcVvTvLlWvNvVlGsVlIvIlFvIvLlTsIvAlTlAvFlLlGvYlClCrVnYqGfQqMlSnHqWvGsAlTqVvIvTlNlLlFqSlAlIpPpFpVcGrNvDv...
MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFILTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKV...
3CXH_3_k12
2
-6.1
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284
Q22000
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
VdTdAfIdTdKpVvElRlEvAlVqLvVpCdEdLqPpSpFaDdVlTlDdVlEqFgDfLlFvRvAqRlEvSvTdDpKcPsLlDsVsAlAlAnIsAlYlRvLlLlLvGvSlGvLlPlQvKvFlGvCnSdDsEqVlLqLsNrFqIlLvQlClRqKvKqYaRdNpVaPlYaHlNhFqYsHlVlVsDlVlClQsTnIlHsTcFcLvYpRqGlNvVcYvEvKlLaTdEsLlElCsFsVlLlLsIsTlAsLsVlHlDqLgDnHpMpGlLaNaNlSvFlYcLcKqTlEvSpPpLlGnIvLcScSvAvSvGvNhTsSrVsLrElVvHvHs...
VTAITKVEREAVLVCELPSFDVTDVEFDLFRARESTDKPLDVAAAIAYRLLLGSGLPQKFGCSDEVLLNFILQCRKKYRNVPYHNFYHVVDVCQTIHTFLYRGNVYEKLTELECFVLLITALVHDLDHMGLNNSFYLKTESPLGILSSASGNTSVLEVHHCNLAVEILSDPESDVFDGLEGAERTLAFRSMIDCVLATDMAKHGSALEAFLASAADQSSDEAAFHRMTMEIILKAGDISNVTKPFDISRQWAMAVTEEFYRQGDMEKERGVEVLPMFDRSKNMELAKGQIGFIDFVAAPFFQKIVDACLQGMQWTVDRIK...
6RFW_1_k12
0
-1.8
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753
A4IKE7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPHMATGQDRVVALVDMDCFFVQVEQRQNPHLRNKPCAVVQYKSWKGGGIIAVSYEARAFGVTRSMWADDAKKLCPDLLLAQVRESRGKANLTKYREASVEVMEIMSRFAVIERAAIDEAYVDLTSAVQERLQKLQGQPISADLLPSTYIEGLPQGPTVQKEGMRKQGLFQWLDSLQIDNLTSPDLQLTVGAVIVEEMRAAIERETGFQCSAGISHNKVLAKLACGLNKPNRQTLVSHGSVPQLFSQMPIRKIRSLGGKLGASVIEILGIEYMGELTQFTESQLQSHFGEKNGSWLYAMCRGIEHDPVKPRQLPKTIGCS...
7M7U_1_k12
0
-2.9
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s95
P00509
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3UQ6_1_k12
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753
Q08257
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6NQW_1_k12
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5288834
Q05636
[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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SLSVAEKSYLYDSLASTPSIRPDGRLPHQFRPIEIFTDFLPSSNGSSRIIASDGSECIVSIKSKVVDHHVENELLQVDVDIAGQRDDALVVETITSLLNKVLKSGSGVDSSKLQLTKKYSFKIFVDVLVISSHSHPVSLISFAIYSALNSTYLPKLISAFPTFHDYDMVKLDINPPLVFILAVVGNNMLLDPAANESEVANNGLIISWSNGKITSPIRSVALNDSNVKSFKPHLLKQGLAMVEKYAPDVVRSLEN
4OO1_2_k12
0
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51049648
Q9H2K2
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O=C(O)c1c(CN2C(=O)Cc3cc(Cl)ccc32)ccc2c1OC=CO2
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3NF8_1_k12
2
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s636
P24627
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CC1=C2C=CC=CC2C=C1C(=O)N[C@H](C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](C)CO
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5L60_2_k12
1
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174
P14489
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdFdNaIlLlLpAqTfDdSvYcKlVqTqHcYvKvQpYdPdPpNqTwSqKkVfYkSkYfFwEfClRfEpKdKcKpYlEfEkTwVfFqYdGdLqQlYlIlLlNvKpYaLaKfGdKqVrVdTdKpEvKsIlQvEvAsKqDvVvYsKcEvHvFvQvDhDrVrFgNpEsKvGlWqNvYcIcLcEvKpYqDvGrHhLfPqIkEwIkKwAaVfPdEgGlFaViIaPgRgGhNaVtLgFmTmVmEmNgTnDgPrEsCvYnWsLvTrNvWrIcEpTnIsLsVlQvSsWlYqPlIrTvVlAlTsNqSlRvElQlKlKvIlLlAqKvYqLl...
EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTE...
4JR5_1_k12
0
-2.6
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263
O02372
[CH2][Branch1][Ring1][CH2][CH3][CH2][OH0][H]
CCCCO
HdMdTaMvEvQvFqLvTvSvLqDvMvIlRlSvGvCqAvPvKvFaKdLdKdTpEvDcLqDvRcLqRqVfGlDnFpNpFdPdPdSdQlDrLrMlCvYsTlKvCsVsAvLvMvAlGvTqVaNdKpKqGqEqFgNdAlPvKvAqLlAvQsLvPvHvLrVdPhPpEvMcMnEvMlSsRnKqSlVsEvAvClRnDcTqHlKvQvFdKgEhSnCsEvRsVrYsQsTsAsKnCsFsSsEvNsArDpGdQtFdMgWhPd
HMTMEQFLTSLDMIRSGCAPKFKLKTEDLDRLRVGDFNFPPSQDLMCYTKCVALMAGTVNKKGEFNAPKALAQLPHLVPPEMMEMSRKSVEACRDTHKQFKESCERVYQTAKCFSENADGQFMWP
3B6X_2_k12
0
-3.5
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6503
P49008
[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
QdMdQdKvElQvLfNlLdMfPlWpPfQqNdVkVdVfNdDdGdNwFaTfLdTaKlNqFaKdVeNaIeSdGaNaPaDdSqRlIlFqGvGlVvTqRvFlLvRvRlLvDcGvRvTfGvIhFpFhEpQdGhFgIgTgKdLhNpEpFdPvNpAgEqLeQyIeNyCeThKyNyGdKdIqGaLfYpEtDwElSkYwSkLwDfVdKdArNrKhIiTyIiNyAyTpSyDsLnGvAvLsHlGvLsElTrLvLvQrLqLwQdNdDdSpKhKtFiYiFgPtVgSmQmIgSiDhFtPfRpFfTgWaRfGaLaMeLdDaAcSqRlHpFhQaPdVl...
QMQKEQLNLMPWPQNVVVNDGNFTLTKNFKVNISGNPDSRIFGGVTRFLRRLDGRTGIFFEQGFITKLNEFPNAELQINCTKNGKIGLYEDESYSLDVKANKITINATSDLGALHGLETLLQLLQNDSKKFYFPVSQISDFPRFTWRGLMLDASRHFQPVDVVKRNLDALAAMKMNVFHWHLVDDQGWRIETKKHPKLIELASDGLYYTQEEIRNIVKYADERGILIVPEIDVPGHGSAILTAYPEIGSKVTYRIERNAGIFSPTLDPSNPKTYKILSELFDEVCPLFPGAYFHIGGDENEGKDWDANPKIQEFKKKHNL...
6YHH_2_k12
0
-4.4
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174
Q9PZT1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8TUH_1_k12
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174
D4Z2G1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5KTX_1_k12
0
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6503
P00698
[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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MEKVRYGIIGVGNQGGAYAGFLTGTGNPAAPCPPHCALGALCDIDPQKEEMCKEKYPDVPFYKDWKDMVASGDVDAVITTVPHYLHTEIAIYCLEHGMNVLVEKPAGVYAKSVREMNECAAAHPEVTFGIMFNQRTNKLYQKIREIVASGELGEIRRSNWIINNWYRPDSYYRLSDWRATWGGEGGGVLVNQAPHQLDLWQWICGIPTTVYANCINGSHRDIAVENDVTVLTEYENGATGSFITCTHDLLGTDRFEIDLDGGKIVVEDSKKAYIYRFKETETAVNARDMDKMFEVEEFENTDGWGYQHTTVMENFAQHII...
8TDI_1_k12
0
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62551
Q13627
[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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7ZH8_7_k12
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MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDELSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIED
2Q5F_1_k12
1
-7.8
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753
Q9RN68
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AALEPTDSGAPSAIVMFPVGEKPNPKGAAMKPVVFNHLIHEKKIDNCETCHHTGDPVSCSTCHTVEGKAEGNYITLDRAMHATNIAKRAKGNTPVSCVSCHEQQTKERRECAGCHAIVTPKRDEAWCATCHNITPSMTPEQMQKGINGTLLPGDNEALAAETVLAQKTVEPVSPMLAPYKVVIDALADKYEPSNFTHRRHLTSLMERIKDDKLAQAFHNKPEILCATCHHRSPLSLTPPKCGSCHTKEIDKANPGRPNLMAAYHLQCMGCHKGMDVARPRDTDCTTCHKAAPKAALEPTDSGAPSAIVMFPVGEKPNPKG...
1OFY_1_k12
0
-3.1
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s111
P08658
[ClH0][CH0][=CH0][Branch2][Ring1][C][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][NH0][Branch1][C][H][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][Ri...
CC1=C(c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)NS(=O)(=O)c4ccc(C(=O)O)o4)[nH]c23)C(C)NN1
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DDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEDDELYRQSLEIISRYLREQATGAKDTMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVDELYRQSLEIISRYLR...
5FDR_1_k12
1
-10.4
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6KFE_1_k12
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64960
P36924
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1J10_1_k12
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174
P15121
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8FH8_3_k12
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s992
P9WFX9
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CC(=[NH+]CC1=C(O)C(C)NC=C1COP(=O)(O)O)C(=O)O
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6USA_3_k12
1
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174
D0VWR1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6W01_1_k12
0
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s81
Q8DIQ1
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8IR5_3_k12
1
-7.2
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445184
P30015
[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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1T0O_2_k12
0
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6058
P00698
[CH2][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][SH0][H]
NCCS
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4CG4_1_k12
0
-1.8
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6613
P9WPA7
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2ZS9_1_k12
2
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449381
Q6B0I6
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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
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2QWK_3_k12
2
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5288834
Q5R997
[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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6QPL_3_k12
0
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5NDU_2_k12
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s520
E9AE57
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4FHB_1_k12
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Q81EJ6
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5NCD_1_k12
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72940
P68136
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6NBE_4_k12
1
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444205
Q05127
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3B3Q_1_k12
0
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753
P49419
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3PNA_2_k12
0
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448381
Q31U29
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3ZF0_1_k12
2
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753
A0A481WNM5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4GI5_1_k12
0
-3.4
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753
P09622
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4MP3_1_k12
0
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2093
P02945
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH1][=CH1][CH0][=Branch1][Ring1][=CH1][CH3][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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1DZE_4_k12
1
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174
Q15059
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8H5V_1_k12
0
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90655273
P62695
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OS(O)(O)CCN1CCOCC1
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3VWM_2_k12
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s659
A3MU81
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CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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7XIF_1_k12
1
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71082
P0DOX8
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NCCC[C@@H](N)C(=O)O
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8PHA_3_k12
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15906
320665
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1QSQ_1_k12
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s70
Q2TZB2
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4TM4_1_k12
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447414
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174
Q8IXJ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQ
4RMJ_4_k12
0
-2.1
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176
P12277
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SHNALKLRFPAEDEFPDLSAHNNHMAKVLTPELYAELRAKSTPSGFTLDDVIQTGVDNPGHPYIMTVGCVAGDEESYEVFKDLFDPIIEDRHGGYKPSDEHKTDLNPDNLQGGDDLDPNYVLSSRVRTGRSIRGFCLPPHCSRGERRAIEKLAVEALSSLDGDLAGRYYALKSMTEAEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKTFLVWVNEEDHLRVISMQKGGNMKEVFTRFCTGLTQIETLFKSKDYEFMWNPHLGYILTCPSNLGTGLRAGVHIKLPNLGKHEKFSEVLKRLRLQKRGTGGV...
3B6R_2_k12
0
-2.2
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753
P54635
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLAPGLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKA...
4W4O_5_k12
0
-4
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8200
P0C7B7
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6SSI_2_k12
0
-3.5
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445184
P11309
[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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ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGTDGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIKSPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN
3D4K_3_k12
2
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4649
P07896
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][#C]
Nc1ccc(C(=O)O)c(O)c1
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SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC
1SXK_1_k12
0
-3.9
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174
P00452
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6T2H_3_k12
0
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176
P43405
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6FTD_2_k12
0
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90655273
Q01781
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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3OC3_1_k12
0
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444205
A2RJT9
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P03366
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1OWN_1_k12
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Q95M18
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SRSSWIKQLNASLDEIDPEVADIIELEKARQWKGFELIPSENFTSLSVMQAVGSVMTNKYSEGYPGARYYGGNEYIDMAETLCQKRALEAFQLDPSKWGVNVQSLSGSPANFQVYTALLKPHERIMALDLPHGGHLSHGYQTDTKKISAVSIFFETMPYRLDENTGYIDYDQLEKSAVLFRPKLIVAGASAYARLYDYARIRKVCNKQKAVMLADMAHISGLVAAGVIPSPFEYADVVTTTTHKSLRGPRGAMIFFRKGLKEINKQGKEVMYDYEDRINQAVFPGLQGGPHNHTITGLAVALKQARTPEYKAYQDQVLRN...
6SMW_1_k12
0
-2.5
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88021543
P11353
[NH0][Branch1][C][H][CH2][CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH1][Ring1][=Branch2]
O=CC1=CC=CNC1
LdAvAvSvLvAvCvAvLd
LAASLACAL
8GK2_1_k12
0
-2.2
[0,1,0,1,1,0,0,0,0]
[0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0]
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[0,0,0,1,0,0,0,0,0]
[0,1,0,1,1,0,0,0,0]
[0,1,0,1,1,0,0,0,0]
131707545
Q84P54
[C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@H1][Branch2][Ring1][N][OH0][C@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@H1][Ring1][=C][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][P][OH0][C@@H1][C@H1][Branch1][=Branch...
NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
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GSHMIVGGSTIQPERVDAAALRQLGDAMRKVVGSADPTPLADLLSGTPVDPDELTREVGADGRQALLDSGMAVDDGTTFSSPLRGHQLHGVVVLSDPDVEEEVQHRWYVDPLWEADLLIRLMLRRGGARALDMGCGSGVLSLVLADRYESVLGVDVNPRAVALSRLNAALNGLTNVTFREGDMFEPAEGRFSRIVFNSPTNEEGNEFVDLLEAGEPILETFFRNVPRKLESGGIVEVNLAMNDYPGDPFRERLADWLGLTENGLRVQIFTSQRRATESGGEWKRGWLVVAPGPVGLTEVEWPYHDRYEEDPDALLDGTDR...
5U1E_1_k12
1
-7.6
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s336
P16892
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H]...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]3O)C2NCN1
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MNFLSEQLLAHLNKEQQEAVRTTEGPLLIMAGAGSGKTRVLTHRIAYLMAEKHVAPWNILAITFTNKAAREMRERVQSLLGGAAEDVWISTFHSMCVRILRRDIDRIGINRNFSILDPTDQLSVMKTILKEKNIDPKKFEPRTILGTISAAKNELLPPEQFAKRYYEKVVSDVYQEYQQRLLRNHSLDFDDLIMTTIQLFDRVPDVLHYYQYKFQYIHIDEYQDTNRAQYTLVKKLAERFQNICAVGDADQSIYRWRGADIQNILSFERDYPNAKVILLEQNYRSTKRILQAANEVIEHNVNRKPKRIWTENPEGKPILY...
1QHH_1_k12
1
-7.9
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s416
P61072
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CC1(C)CN2C(CSC(NC3CCCCC3)NC3CCCCC3)=CS[C@@H]2N1
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3ODU_3_k12
1
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139547010
Q00534
[CH2][Branch2][Ring2][C][CH2][OH0][CH0][=CH1][CH0][=CH0][Branch1][#Branch1][CH1][=CH0][Ring1][=Branch1][OH0][CH3][CH1][=CH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][SH0][Ring1][P][CH2][OH0][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][Branch2]...
COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OCCCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1OC
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6UKX_1_k12
1
-11.3
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444205
Q00668
[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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7O1Z_3_k12
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887
182673
[CH3][OH0][H]
CO
TdVvGvVcTvVpPvGpVdTdVvGvVcTvVpPvGpVd
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6581
B1JHN6
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8189
Q7WTU0
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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753
P14769
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4P57_2_k12
0
-2.1
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174
791190
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6RGW_3_k12
0
-2.8
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753
P13669
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3EDP_1_k12
0
-3
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14257
Q9NS75
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3U0P_6_k12
2
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753
P23946
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1C5C_1_k12
0
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5288123
Q4WAW7
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CC(C)CCS[P@@](=O)(O)OP(=O)(O)O
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3O2K_2_k12
2
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174
Q8VYP9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5AOB_2_k12
0
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284
Q9Y2J2
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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6UFP_3_k12
0
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753
A0A2H1VE33
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5PB4_2_k12
0
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679
P42329
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5RZU_3_k12
0
-2.4
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6503
L0DSL2
[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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3OWM_3_k12
0
-2.8
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s17
P11838
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OCCN1CCN(CCS(O)(O)O)CC1
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6BAD_1_k12
0
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89409733
P22985
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O=c1[nH]c2c(c(=O)[nH]1)NC(O)N2
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4YTY_5_k12
2
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311
Q13555
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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4WCA_1_k12
0
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s663
P00720
[CH1][Branch1][S][CH2][CH0][=CH1][CH1][=CH1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][Ring1][=Branch1][NH0][Branch1][C][H][NH0][Branch1][=Branch2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring2][Ring1][=C]...
CC(C)(C)N1NC(Cc2cccc3ccccc23)C2=C(N)NCNC21
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KDAWEIPRESLRLEVKLGQGGEVWMGTWNGTRVAIKTLEAQVMKKLRHEKLVQLYAVVSEEPIYIVGEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
4LGH_1_k12
1
-9.4
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