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
s537
Q06210
[NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][H][Branch1][C][H][CH2][CH2][CH3]
CCCNC(=[NH2+])NC(N)=[NH2+]
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GISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYSFEILERR
5UII_2_k12
2
-5.3
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s651
Q8NB78
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1]...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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KYRKCEKAGCTATCPVCFASASERCAKNGYTSRWYHLSCGEHFCNECFDHYYRSHKDGYDKYTTWKKIWTSNGKTEPSPKAFMADQQLPYWVQCTKPECRKWRQLTKEIQLTPQIAKTYRCGMKSDHCSLPEDLRVLEVSNHWWYSMLILPPLLKDSVAAPLLSAYYPDCVGMSPSCTSTNRGMNRYFQPFYQPNECGKALCVRPDVMELDELYEFPEYSRDPTMYLALRNLILALWYTNCKEALTPQKCIPHIIVRGLVRIRCVQEVERILYFMTRKGLINTGVLSVGADQYLLPKDYHNKSVIIIGAGPAGLAAARQL...
7XE2_2_k12
1
-14.3
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s607
P0AEE8
[C@@H1][Branch2][Ring1][#Branch2][CH2][C@H1][Branch1][P][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][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][H][=CH0][Ring1][O][...
NC1=C2NCN([C@@H]3O[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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KNRAFLKWAGGKYPLLDDIKRHLPKGECLVEPFVGAGSVFLNTDFSRYILADINSDLISLYNIVKMRTDEYVQAARELFVPETNCAEVYYQFREEFNKSQDPFRRAVLFLYLNRYGYNGLCRYNLRGEFNVPFGRYKKPYFPEAELYHFAEKAQNAFFYCESYADSMARADDSSVVYCDPPYAPLSTNSFTLEQQAHLAEIAEGLVERHIPVLISNHDTMLTREWYQRAKLHVVKVRRRKKVDELLALYKP
4RTJ_2_k12
1
-9.3
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s428
P20586
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C...
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MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLNLAASDVSTLYRLLLKAYREG...
1DOD_1_k12
1
-12.2
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174
Q99704
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdLqGaSdQkFdWkVwTaVwQdRdTdEvAlAcEvRlClGvLgHgGgSiYwViLwRgVqEgAlEfRwLiTwLtLwTdVpGvIvLtEdPtLrLfSiWaPgYvTvLqLwRpRdYwGdRdDdKqVfMkFtSkFtEwAgGdRqRpCgPpSsGgPtGgTmFiTmFtQtTdAnQcGnNvDvIvFvQvArVnEvTvAsIvHvRvQd
PLGSQFWVTVQRTEAAERCGLHGSYVLRVEAERLTLLTVGILEPLLSWPYTLLRRYGRDKVMFSFEAGRRCPSGPGTFTFQTAQGNDIFQAVETAIHRQ
2V76_2_k12
0
-2.2
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176
Q01269
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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NHSEQTLYQLMSERLALMPEVAKYKWHHNLPIEDLAREAMVLERTVSRTTVLDPIHTKTFFGLQMTAAKAIQANVFQSLTNTDVVASDVRSLNDDLRPKLTLLGDQIIEQLLISYQNGTPLNRAHFDAHFAHFELNPQIKDGLFKSLELVLTPPRDTLARLEKDKTLRVGVTLDYEPFSYQDNEGNRAGIDIELATALAKEFGYRIVWVKTSWPTLMADAEDNLFDIALSGISITAQRQHRMMFSAPYHTGGKTAIGRCSSVDELNTLALIDRAETRIIVNPGGTNERFVRSALTNASIRIHPDNRTIFNELVSGTADAM...
8CQ3_1_k12
0
-4.1
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17472
Q97FE0
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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4R42_2_k12
0
-4.1
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753
P13765
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LQNHTFLHTVYCQDGSPSVGLSEAYDEDQLFFFDFSQNTRVPRLPEFADWAQEQGDAPAILFDKEFCEWMIQQIGPKLDGKIPVSRGFPIAEVFTLKPLEFGKPNTLVCFVSNLFPPMLTVNWQHHSVPVEGFGPTFVSAVDGLSFQAFSYLNFTPEPSDIFSCIVTHEIDRYTAIAYWVPRNALPSDFVAHVESTCLLDDAGTPKDFTYCISFNKDLLTCWDPEENKMAPCEFGVLNSLANVLSQHLNQKDTLMQRLRNGLQNCATHTQPFWGSLTNRTRPPSVQVAKTTPFNTREPVMLACYVWGFYPAEVTITWRKN...
4I0P_2_k12
0
-2.6
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57031297
P55931
[C@@H1][Branch1][Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH3][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][Ring2][Ring1][=Branch1]
CCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
CdKdVlPdRcIlTdTqHdYcTvIqYvPpRvDvQnDdKpRlWcEvGpVdNdMqEdRaFaAeEdEeAfDaVeVeIeVeGaAlGaPlAlGsLlSlAlAlTlRlLlKlQvLvAcAvQvHvEvKdDdLgRaVyCeLyVeEhKqAaAlHdIqGlAqHlTdLdSdGlAdCkLdDdPcRvAlFvEcEvLsFpPvDpWdKpEvKlGpAqPpLqNpTfPaVaTdEaDeRwFeGwIeLdTdElKaYdRtIhPtVdPdIdLdPpGqLfPlMqNdNrHhGrNiYgVgVfRlLsGsHrLnVsSnWsMsGvEvQsAsEvAvLsGpVhEhVyYhPa...
CKVPRITTHYTIYPRDQDKRWEGVNMERFAEEADVVIVGAGPAGLSAATRLKQLAAQHEKDLRVCLVEKAAHIGAHTLSGACLDPRAFEELFPDWKEKGAPLNTPVTEDRFGILTEKYRIPVPILPGLPMNNHGNYVVRLGHLVSWMGEQAEALGVEVYPGYAAAEILFHEDGSVKGIATNDVGIQKDGAPKTTFERGLELHAKVTIFAEGCHGHLAKQLYKKFDLRANCEPQTYGIGLKELWVIDEKKWKPGRVDHTVGWPLDRHTYGGSFLYHLNEGEPLLALGFVVGLDYQNPYLSPFREFQRWKHHPSIKPTLEGG...
2GMH_3_k12
0
-4.1
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s252
P83844
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
GdIdTdFdSdKpNvDfVkEdIfIpAdRwEaTwLdYdRdGdFqFwStLkDtLwYtRwFmRkHgRaLdFpNvGgGdMiSdGdEiIdTiRaEiIaFtEeRnGaHeAkAaVwLeLfPeFaDaPlVvRqDqEkVtVkLwVkEwQdIfRdIcAvAcYvDpTpSdEpSgPrWtLaLtEgMtVqAmGdMgIdEdApGpEdTdVsEvDvVrAsRqRvEsAcLcEaEaAwGvLwEhVfGdRdTkKdPwIqLdSkYdLdAqSdPpGrGhTySrEyRiLyStIyLmVyGtEhVtDdAvSvTrAtKdGhDvImRdVmHdVmVgShRlEvQvAl...
GITFSKNDVEIIARETLYRGFFSLDLYRFRHRLFNGGMSGEITREIFERGHAAVLLPFDPVRDEVVLVEQIRIAAYDTSESPWLLEMVAGMIEAGETVEDVARREALEEAGLEVGRTKPILSYLASPGGTSERLSILVGEVDASTAKGDIRVHVVSREQAYQWVEEGKIDNAASVIALQWLQLHYHNLRNEWTQGITFSKNDVEIIARETLYRGFFSLDLYRFRHRLFNGMSGEITREIFERGHAAVLLPFDPVRDEVVLVEQIRIAAYDTSESPWLLEMVAGMIEAGETVEDVARREALEEAGLEVGRTKPILSYLASP...
9DRE_1_k12
1
-7.3
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174
Q02127
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5UG9_3_k12
0
-2.7
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6288
B2DFG5
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57326580
P52732
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4A51_1_k12
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s712
Q39VG1
[CH1][Branch1][S][CH2][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][NH0][Branch1][=N][CH2][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0...
NC1=C2C(Cc3cccc4ccccc34)NN(CC3CCNCC3)C2NCN1
LdYvFpQdGfTdFdAvEnRqYkNdIwVdCaMwLdGaKaGfSlFqGaEtVwLtKwCiKaDgRpIlTpQrQdEiYwAiVkKgVkIhNfKcApSqAkKfNpKdDdTvSvTvIvLqRvEqVvEvLlLvKcKpLqDfHfPlNaIaMwKhLwFfEdIwLgEdDdSpStSiFiYiItViGtEhLdYaTaGqGaEfLqFvDvEvIcIvKvRvKlRaFdSdElHlDvAlAlRlIqIlKlQsVvFlSlGvIlTvYsMcHvKvHvNvIfVaHfRqDqLdKdPrEnNqIkLgLaErSyKnEdKpDsCgDhIiKyIgIhDrFgGrLcSpTnCg...
LYFQGTFAERYNIVCMLGKGSFGEVLKCKDRITQQEYAVKVINKASAKNKDTSTILREVELLKKLDHPNIMKLFEILEDSSSFYIVGELYTGGELFDEIIKRKRFSEHDAARIIKQVFSGITYMHKHNIVHRDLKPENILLESKEKDCDIKIIDFGLSTCFQQNDRIGTAYYIAPEVLRGTYDEKCDVWSAGVILYILLSGTPPFYGKNEYDILKRVETGKYAFDLPQWRTISDDAKDLIRKMLTFHPSLRITATQCLEHPWIQKYSSETPTISDLPSLESAMTNIRQFQAEKKLAQAALLYMASKLTTLDETKQLTEIF...
3MWU_1_k12
1
-10.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0...
176
Q66CG6
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
SdWdHdWdHdNdGdKdWdHdWdHd
SWHWHNGKWHWH
9BNH_1_k12
0
-1.6
[0,1,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,1,0,0,0,0,0,0,0,0,0]
[0,1,1,0,0,0,0,0,0,0,0,0]
[0,1,1,0,0,0,0,0,0,0,0,0]
174
P35961
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMpFdEaIwKaKeIeCeCeIeGdAcGdYpVfGrGvPlTlCqSlVvIlAcHlMlCpPvErIhRaVyTeVyVeDyVcNdEpSvRqIlNvAlWlNvSdPqThLhPpIdYdEaPpGpLsKsEvVsVsEvSvCdRdGvKrNrLyFyFySdThNpIrDlDvAsIlKaEpAgDqLeVyFeIySaVdNdTfPdTaKaTcYdGdMdGrKhGpRfAaAtDhLcKpYsIvEvAvCvAlRlRsIsVlQvNrSyNaGaYhKhIeVyTeEyKeSeTaVdPfVqRcAsAqEvSvIsRvRvInFdDvAvNsTdKdPpNrLrNhLyQfVyLkSyNw...
SMFEIKKICCIGAGYVGGPTCSVIAHMCPEIRVTVVDVNESRINAWNSPTLPIYEPGLKEVVESCRGKNLFFSTNIDDAIKEADLVFISVNTPTKTYGMGKGRAADLKYIEACARRIVQNSNGYKIVTEKSTVPVRAAESIRRIFDANTKPNLNLQVLSNPQFLAEGTAIKDLKNPDRVLIGGDETPEGQRAVQALCAVYEHWVPREKILTTNTWSSELSKLAANAFLAQRISSINSISALCEATGADVEEVATAIGMDQRIGNKFLKASVGFGGSCFQKDVLNLVYLCEALNLPEVARYWQQVIDMNDYQRRRFASRII...
3KHU_1_k12
0
-2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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[0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
Q96KP4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
LdTvTlLlFlKvYvIlDvEvNcQlDvRvYlIvKvKvLlAlKvWlVlAlIqQqSlVaSpAvWdPlEvKsRqGvEsIqRqRvMsMlEvVvAvAcAvDlVlKvQvLlGvGkShVkEdLfVaDfIlGaKwQdKqLdPpDvGrSdEiIdPgLfPhPtIkLiLkGiRwLfGdSdDdPpQlKfKaTeVeCeIeYeGaHeLsDhVfQhPdAdAdLvEvDlGpWfDpSdEgPqFsTrLfVdEdRdDpGqKwLtYwGhRtGcSqTvDqDpKsGlPlVvAsGlWlIsNsAlLsEvAsYqQvKvTsGvQhEdIlPlVhNiVyRiFyCiLyEg...
LTTLFKYIDENQDRYIKKLAKWVAIQSVSAWPEKRGEIRRMMEVAAADVKQLGGSVELVDIGKQKLPDGSEIPLPPILLGRLGSDPQKKTVCIYGHLDVQPAALEDGWDSEPFTLVERDGKLYGRGSTDDKGPVAGWINALEAYQKTGQEIPVNVRFCLEGMEESGSEGLDELIFARKDTFFKDVDYVCISDNYWLGKKKPCITYGLRGICYFFIEVECSNKDLHSGVYGGSVHEAMTDLILLMGSLVDKRGNILIPGINEDIDFDIEEFAKDVGAQILLHSHKKDILMHRWRYPSLSLHGIEGAFSGSGAKTVIPRKVV...
4RUH_1_k12
0
-4
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O81395
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1QZF_1_k12
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5324484
Q8TF76
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C[C@@H]1C[C@H](O)[C@@H](O)CO1
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3OLD_6_k12
0
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753
P02751
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdSpVwSaSqVePwTaKdLwEdVfVpAdAdTdPqTfSkLtLkIiSfWtDhAhPtApVdTqVfVqFkYkVkIkTwYkGdEfTdGvGpNpSdPdViQdEiFdTiVdPgGsSvKdSgTmAdTmIdSgGrLhKhPgGqVtDkYmTkImTwVmYwAtEhYdYvGpMdTtGhSdPiIdSiIdNiYdRhTd
GSVSSVPTKLEVVAATPTSLLISWDAPAVTVVFYVITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAEYYGMTGSPISINYRT
5OC7_2_k12
0
-3.2
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s212
Q654D9
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][O][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=Branch2][OH0][H]
NC1C=CN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
MdQdWlYvLvVlAlAqLvLlTlIvLlTlSlSvQlGvIvLlTvTvLvSlQpSpNvNwYaDdYpAlTlIlPlFlLlAlElLvFlKlLlSvVvSlGvFvFvLvWvKvEcCvRvTpSdPpSdVfRfMaTdKpEdWcRvSqVlRvLlYlVlVvPlSlVvIlYvLvIvHlNvNvVlQlFvAvTlLcTvYfVdDpPvSlTvYlQvIlMlGlNlLvKlIlVvTlTlGvIvLcFcRcLvVvLvKvRdKdLdSdNvIlQlWnMvAlIsVvLlLlAsVvGlTlTsTlSlQsVdKdGdCpGpDdSpPpCdDdSpLpFpSpAiPdLpEsGnYv...
MQWYLVAALLTILTSSQGILTTLSQSNNYDYATIPFLAELFKLSVSGFFLWKECRTSPSVRMTKEWRSVRLYVVPSVIYLIHNNVQFATLTYVDPSTYQIMGNLKIVTTGILFRLVLKRKLSNIQWMAIVLLAVGTTTSQVKGCGDSPCDSLFSAPLEGYLLGILSACLSALAGVYTEYLMKKNNDSLYWQNVQLYTFGVIFNMGWLIYGDFKAGFELGPWWQRLFNGYSITTWMVVFNLGSTGLLVSWLMKYSDNIVKVYSTSMAMLLTMVLSIYLFSVKATIQLFLGIIICIISLQMYFMPVHMLIEL
6I1R_1_k12
1
-7.8
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3776
Q86A79
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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EGETLYIQVLGAGCEVGRSCVVVSFKGRSVMFDCGIHPAFSGIGSLPVFDAIDVSTIDLCLITHFHLDHSGATPYFVSLTDFNGKVFMTEPTKAICKLVWQDYARVNKFSAGSIESEEAPLSSINLYTEKDIEKAINMTEIIDFRQQVELDGIRFSCYGAGHVLGACMFLVEIGGVRILYTGDYSREDDRHVPRAEIPPIDVHVLICESTYGTRIHEPRIDREKRFLGGVQSIITRKGKCLLPVFAIGRAQELLLILEEHWSRTPSIQNVPIIYASPMSIKCMRVFETYINQCGESVRRQADLGINPFQFNYIKTVNSLN...
6Q5A_2_k12
0
-2.3
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s626
P30107
[CH1][=Branch1][#Branch2][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3]
CCCCCCCCC=CCCCCCC[N+](C)(C)C
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MLYQAALKEIPECIVYSKRFIVPDFSSYIKLIPPIGQEVMKANPGLTLTTPAYCFTLYHDKEYKEKNMDVEFCEAVNDFGKNEGNIIFQVIPAITAVTVIHKGPYDSLRNAYIYLMQWVEDNGYLLTNSPRESYIDGIWNKQDSAEWMTEIQFPVEKV
6WL5_2_k12
2
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753
Q7YS85
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5K64_3_k12
0
-3
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445318
P23819
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CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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3HS6_3_k12
0
-4.9
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176
P02945
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4JF0_1_k12
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177
Q47PU3
[CH1][=Branch1][C][=OH0][CH3]
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3LBG_4_k12
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679
P11838
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8PJI_1_k12
0
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753
P29597
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDAGPPTHEVLVTGTGGIQWWPVEPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLP...
4PO6_1_k12
0
-3.6
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2879
O60885
[CH3][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2]
Cc1ccc(O)cc1
TdLvHvAvLlLqRvDqIqPdAfPfDaAvEvAlMlAvRvAlQqQvHlIqDcGfLfLdKdPhPgGcSpLvGpRvLlEsTvLlAqVsQlLqAlGrMqPpGlLnNpGsTgPqQdVfGwEaKeAeVeLeVaMeCaAaDeHaGqVlWvDvElGvVlAfVdYdPdKlIcVvTsAvIvMvAlAlNvMvTvRvGqTpTdGlVqCsVvLlAlAvQvAlGrAyKhVyHqVaIeDyVcGaIdDqAdEpPdIdPpGpVhVhNyMnRhVpAyRnGhCfGyNnIlAlVaGwPwArMaSdRlLvQsAlEvAvLlLlLvEvVlSlRvYvTlClDvLv...
TLHALLRDIPAPDAEAMARAQQHIDGLLKPPGSLGRLETLAVQLAGMPGLNGTPQVGEKAVLVMCADHGVWDEGVAVYPKIVTAIMAANMTRGTTGVCVLAAQAGAKVHVIDVGIDAEPIPGVVNMRVARGCGNIAVGPAMSRLQAEALLLEVSRYTCDLAQRGVTLFGVGEMGMANTTPAAAMVSVFTGSDAKEVVGIGANLPPSRIDNKVDVVRRAIAINQPNPRDGIDVLSKVGGFDLVGMTGVMLGAARCGLPVLLDGFLSYSAALAACQIAPAVRPYLIPSHFSAEKGARIALAHLSMEPYLHMAMRLGEGSGAA...
4KQJ_2_k12
0
-4.5
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439709
P68136
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
TdTwAaLkVeCwDeNdGdSqGfLwViKfAiGdFiAfGpDdDqAgPgRqAdViFfPgSqIkVwGwRpPaRcDnSiYdVgGgDpEvAcQvSvKvRvGvIgLtTdLiKdYrPqIaEaHlGfIaIgTdNnWvDvDsMvElKvIvWvHvHcTvFdYcNpErLvRnVhAqPqEqEvHhPeTyLeLyTeEgAePqLpNyPdKlAvNrRlElKvMvTvQcIcMsFcEpTvFsNnVhPqAwMyYaVyAyIyQlAqVlLlSlLqYvAlSvGvRdTqTfGaIwVeLfDeSaGeDqGfVwTtHkNiVwPgIgYdErGsYgAtLdPnHvAlIm...
TTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRDSYVGDEAQSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPER...
1QZ6_2_k12
0
-4
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6503
203026
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4XR6_5_k12
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64960
P0AEX9
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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2VGQ_1_k12
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753
T2KPJ7
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OCC(O)CO
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6D41_1_k12
0
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5997
Q9UW81
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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6GYH_1_k12
2
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971
P00338
[CH0][=Branch1][C][=OH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)C(=O)O
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4OKN_2_k12
0
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14257
P97438
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
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6W87_5_k12
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439246
P24826
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O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
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7BUR_2_k12
1
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4468930
O30124
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C[N+](CO)(CO)CO
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7A20_1_k12
0
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s714
P39594
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OS(O)(O)CCCNC1CCCCC1
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TKEHLMLAALETFYRKGIARTSLNEIAQAAGVTRGALYWHFKNKEDLFDALFQRICDDIENCIWTVFRHTLLHFFERLQSNDIHYKFHNILFLKCEHTEQNAAVIAIARKHQAIWREKITAVLTEAVENQDLADDLDKETAVIFIKSTLDGLIWRWFSSGESFDLGKTAPRIIGIMMDNLENHPCLRRKTKEHLMLAALETFYRKGIARTSLNEIAQAAGVTRGALYWHFKNKEDLFDALFQRICDDIENCIAQDAGGSWTVFRHTLLHFFERLQSNDIHYKFHNILFLKCEHTEQNAAVIAIARKHQAIWREKITAVLT...
8FW8_2_k12
2
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s638
Q38946
[NH0][=CH0][Branch1][Ring2][CH2][OH0][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch2][CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][N][H]
NC1NC2=C(N=C(CO)CN2)C(O)N1
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7SU8_2_k12
0
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s299
Q59771
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SIDSALNWDGEMTVTRFDAMTGAHFVIRLDSTQLGPAAGGTRAAQYSNLADALTDAGKLAGAMTLKMAVSNLPMGGGKSVIALPAPRHSIDPSTWARILRIHAENIDKLSGNYWTGPDVNTNSADMDTLNDTTEFVFGRSLERGGAGSSAFTTAVGVFEAMKATVAHRGLGSLDGLTVLVQGLGAVGGSLASLAAEAGAQLLVADTDTERVAHAVALGHTAVALEDVLSTPCDVFAPCAMGGVITTEVARTLDCSVVAGAANNVIADEAASDILHARGILYAPDFVANAGGAIHLVGREVLGWSESVVHERAVAIGDTLN...
1C1D_1_k12
1
-9.9
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s648
Q4D3W2
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5XD3_2_k12
1
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5288834
Q8I0P1
[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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6P13_1_k12
0
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19
P80188
[CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH1][=CH0][Ring1][N][OH0][H]
O=C(O)c1cccc(O)c1O
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3K3L_2_k12
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446481
P0C0Y9
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1M3X_5_k12
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679
E0SRA9
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5UTJ_2_k12
0
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53932567
P02945
[C@H1][Branch2][Ring1][#C][CH2][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch2][Ring1][=C][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][C...
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
IdTvGvRdPvElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAvFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTlIsLcAlLlVnGvAlDsGnIlMlIsGvTlGqLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSvMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GA8_1_k12
2
-5.7
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1045
P17707
[CH2][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCN
SdMwFdVdSdKlRpRdFtIdLdKdTdCdGdTqTdLpLvLvKvAvLpVvPvLvLqKvLcAcRcDvYpSpGvFdDnSdIdQpSkFdFkYdSkRdKkNdFdMpKdPlScHvQhGdYpPqHrRsNdFvQvEsEvIvEvFvLvNvAvIvFdPvNfGkAdGkYdCwMaGdRdMdNvSpDtCiWmYiLmYiTmLgDaFdPpEaSdQaPwDwQkTkLkEkIkLkMfSwEqLwDdPlAvVlMlDvQlFfYfMdKdDpGpVaTaAqKvDnVsTcRvEvSlGlInRaDpLlIpPdGqSwVdIkDdAkThMrFdNvPgCgGwYiSkMmNwGt...
SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAGYCMGRMNSDCWYLYTLDFPESQPDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNQSSKCPQKIEGFKRLDCQSAMFNDYNFVFTSFAKKAHFFEGTEKLLEVWFSRQQPQGSGDLRTIPRSEWDILLKDVQCSIISVTKTDKQEAYVLSE
1I7B_2_k12
0
-4.2
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176
P0C0Y8
[CH3][CH0][=Branch1][C][=OH0][OH0][H]
CC(=O)O
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VLKITDIEVLHLRVPAMDADCEWGEDAVIVKVHTDKGIVGVGEADSSPLVVQACIEAPQTNFYCNGLKRLLIGENALEIERLWNKMYWGSNYMGRRGAGIHAISAIDIALWDIAGQFYGVPVHTLLGGKYRDKIRCYGTFIPADKPEDNVAIVQGLKDQGFSSIKFGGGVMGDDPDTDYAIVKAVREAAGPEMEVQIDLASKWHTCGHSAMMAKRLEEFNLNWIEEPVLADSLISYEKLSRQVSQKIAGGESLTTRYEFQEFITKSNADIVQPDITRCGGITEMKKIYDIAQMNGTQLIPHGFSTGILLHASVHFLAACE...
3SJN_2_k12
0
-2.4
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s187
P62510
[C@H1][Branch2][Ring1][#Branch2][NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H][H][Branch1][S][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][SH0][CH0][=Branch1][C][=SH0][NH0][Branch1...
N[C@@H](CCC(=O)N[C@H](CSC(=S)NCCc1ccccc1)C(=O)NCC(=O)O)C(=O)O
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AEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRFAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIAD...
5JCU_1_k12
1
-7.6
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123223
P24276
[CH2][Branch1][Ring2][OH0][CH2][CH3][CH2][OH0][CH3]
CCOCCOC
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PDSSLFAPYLPQANIPELIQEGRLVAGILRVNKKNRSDAWVSTDGALDADIYICGSKDRNRALEGDLVAVELLVVDDVWNDSDSLSVRRRSSLKQRPTQKKNDDVEVEGQSLLLVEEEKPLYAGHVVAVLDRIPGQLFSGTLGLPKIAWFKPTDKKVPLIAIPTELAPKDFVENADKYSEKLFVASIKRWPITSLHPFGILVSELGDIHDPDTEIDSILRDNNFLSNEYLDQKNPQKEKPSFQPLPLTAESLEYRRNFTDTNEYNIFAISELGWVSEFALHVRNNGNGTLELGCHVVDVTSHIEEGSSVDRRARKRSSAV...
7AM1_1_k12
0
-3.1
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s971
Q6B0I6
[C@@H1][Branch2][Ring1][P][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][CH1][=CH1][Ring1][=N][NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH...
NC(=[NH2+])c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
6ZQ2_2_k12
1
-9
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448332
P21836
[C@][Branch1][C][CH3][Branch1][C][CH3][NH0][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH0][Branch1][Ring2][CH2][SH0][H][=CH1][Ring1][=C]
CC1(C)C=C(CS)C(C)(C)N1O
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKCELDKAIGRNTAGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNL
2Q9E_2_k12
0
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174
Q928R9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8CTZ_2_k12
0
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125132
P55245
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
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GPLGSSRLYLQNTAVMEELYRRNLSEYWRLSEEERRTAADAAERMTAVIAGTPGIAVERNVRDFRRGGWDVTPDNVESEFREVERRTFSDGVHWGRVIAFLAFSMSFAAYVNSRGIDGGAYSVFNWTLRVLNDSLADFIQRENGWRGFIVYADTLLRAASSMASEVGRRLAEFGDQVDGQFYQ
5TWA_2_k12
0
-4.7
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s589
Q6P9V9
[CH1][Branch1][C][CH3][NH0][Branch1][C][H][CH1][=CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][CH1][Branch2][Ring1][Ring2][CH2][NH0][Branch1][#C][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][H][CH0][Ring2][Ring1][N][=OH0]
CC1NC=C(COP(=O)(O)O)C(CNCCc2ccc(O)cc2)C1=O
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RNMQEKGVSEKEILEELKKYRSLDLKYEDGNIFGSMCSNVLPITRKIVDIFLETNLGDPGLFKGTKLLEEKAVALLGSLLNNKDAYGHIVSGGTEANLMALRCIKNIWREKRRKGLSKNEHPKIIVPITAHFSFEKGREMMDLEYIYAPIKEDYTIDEKFVKDAVEDYDVDGIIGIAGTTELGTIDNIEELSKIAKENNIYIHVDAAFGGLVIPFLDDKYKKKGVNYKFDFSLGVDSITIDPHAMGHCPIPSGGILFKDIGYKRYLDVQATILGTRVGFGGACTYAVLRYLGREGQRKIVNECMENTLYLYKKLKENNFK...
6LDT_2_k12
1
-7.5
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s773
Q5CZR5
[CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH2][CH0][=CH0][Branch1][C][FH0][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][Branch2][FH0][NH0][Branch1][C][H][NH0][CH1][Ring2][Ring1][=Branch1][NH0][Branch1][C][H][CH0][Branch1][Ring2][CH2][CH2][CH3][=CH1][CH0][R...
CCCC1=CC(=O)N2NC(NCc3c(F)cc(Cl)cc3F)=C(CN)C2N1
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VGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKPHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEPSLGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGDCKMGGNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVREMFGSGTACVVCPVS...
7NWA_1_k12
1
-9.4
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6503
100008
[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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SETQYFVSHDGNRHDLFDTLEQAEHYILKKNGWTDGEIAEKWAFVKKEARKYGGDPFSSNGRHSLWFITELKLSDGVIMEVDGQLFDDYVESISAERGTEEFAETKRRLVGYYLGW
8F3K_2_k12
0
-2.8
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8117
P0DOK1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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NDCIFEVKHEGKVTGYACLVGDKVMKPAHVKGTIDNADLAKLAFKRSSKYDLECAQIPVHMKSDASKFTHEKPEGYYNWHHGAVQYSGGRFTIPTGAGKPGDSGRPIFDNKGRVVAIVLGGANEGARTALSVVTWNKDIVTKITPEGAEEW
5H23_2_k12
0
-3.1
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7156966
P06009
[C@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH3]
CCCC[C@H](O)[C@H](O)CO
AdLdLdSpFpEcRpKvYlRlVdRaGdGlTaLdIpGdGgDpLpFqDqFdWdVdGvPpYdFrVqGgFpFlGnVvSqAlIvFvFlIvFvLvGlVvSvLlIlGvYvAlAqSvQpGdPdTdWdDpPqFqApIgSkIaNaPaPaDdLcKvYvGfLaGdAaAdPdLsLnEhGhGnFsWvQvAsInTvVvCsAvLlGsAnFlIvSsWvMlLsRvEqVsEsIvScRrKsLnGvIhGdWsHvVpPsLvAlFsCvVlPvIvFvMlFlCcVlLqQqVpFvRlPsLvLlLqGgShWsGnHsAhFaPmYdGgInLcSrHsLvDvWsVvNvNvFl...
ALLSFERKYRVRGGTLIGGDLFDFWVGPYFVGFFGVSAIFFIFLGVSLIGYAASQGPTWDPFAISINPPDLKYGLGAAPLLEGGFWQAITVCALGAFISWMLREVEISRKLGIGWHVPLAFCVPIFMFCVLQVFRPLLLGSWGHAFPYGILSHLDWVNNFGYQYLNWHYNPGHMSSVSFLFVNAMALGLHGGLILSVANPGDGDKVKTAEHENQYFRDVVGYSIGALSIHRLGLFLASNIFLTGAFGTIASGPFWTRGWPEWWGWWLDIPFWS
6ZHW_6_k12
0
-4.4
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s727
O88831
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6BQP_2_k12
1
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18765101
P0C559
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3GCH_1_k12
2
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s396
P00720
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4L8E_1_k12
0
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753
Q03405
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DEVLLVKKLVEDAIVPTRGSKCAAGIDLYSNTNFIIQPHERFLVSTGVSVQIPHQCYGRIAPRSSLALKYGIDVGAGVIDEDYRGEIKVILFNHSNEIFNGRKGDRIAQLIIERISYCRISEVKELNTT
3LQW_1_k12
0
-2.5
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6503
A0KIZ1
[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
GdAaMpAfPaSaYeRaVeKdRaMdDqIlAlKpNdDpEfEqCeVeVeNaAlAdNaPqRqGlLdPcGdDdGdVnCsKvAsVcYcKvKnWqPvEvSqFsKdNpSqAhThPdVqGlTaAwKdTwVrMqCrGpTnYrPiVyIiHyAqVyGqPaNqFcSvNpYdTpEpSvEvGsDlRvEsLlAlAsAsYlRlEnVvAlKvEvVcTvRvLsGvVtNqSaVyAeIyPeLqLhScTqGpVnYsSvGsGpKdDhRcLlTpQsSsLvNvHsLnFcTvArMcDvSpTpDnAhDhVyVyIyYyCdRnDdKpEvWsEnKvKvIvSvEvAvIrQv...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
7H97_3_k12
0
-2.8
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s299
P11387
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNVTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI
3RJ5_2_k12
1
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s999
Q06187
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CN1C=C(NC2NC=CC(c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)C3=CN(C(C)(C)C)NN3)N2)CN1
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SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
7LTZ_1_k12
1
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828139
P02945
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CC(=O)Nc1cccc(NC(N)=O)c1
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5QPB_1_k12
2
-5.3
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13037719
P31447
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O[C@@H]1[C@H]2OC[C@@H](O[C@H]1O)[C@@H]2O
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6VZH_2_k12
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s554
P28482
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NC1=C2C=C(C3=C(c4ccccc4)NN4CC=CC=C34)NN[C@@H]2NN1
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5V62_3_k12
1
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s574
P42556
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5Z6M_1_k12
1
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439352
Q3YZ20
[C@@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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2EAK_3_k12
0
-3.1
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s710
P0A794
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CCCCCCOCCOCCNC(=O)c1ccc(C(=O)O)c(C2=C3CC=C(N(C)C)C=C3Oc3cc(N(C)C)ccc32)c1
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GIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIPHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFRTTDVGRKLIIDHNVFIEGTLRMGVVRPLTEVEMDHYREPFLNPVDREPLWRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEIGIGTGFPFDPHYVEVLGERMHYVDVGP...
6ZVY_2_k12
1
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s52
O00548
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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2BZG_1_k12
1
-9.3
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78225628
P0DTC1
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OS(O)(O)CCNC1CCCCC1
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5K0C_1_k12
2
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s40
Q02219
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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2DAB_1_k12
1
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s830
P13857
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CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS
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3R9E_2_k12
1
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s587
Q9GZQ8
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5EKV_1_k12
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174
Q1Q0T4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5VCY_4_k12
0
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s671
P53634
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CC[C@H](N)C(=O)N[C@@H](CN)Cc1ccc(-c2ccccc2)cc1
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4CDC_2_k12
2
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177
P75791
[CH1][=Branch1][C][=OH0][CH3]
CC=O
EdKvNvAvLvLvRcYvLvLvDvKvDd
EKNALLRYLLDKD
4WG0_2_k12
0
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44567800
Q6P9V9
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6BNK_1_k12
1
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176
P33038
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4E7F_3_k12
0
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5232593
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8G7X_3_k12
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94364
Q15485
[C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][SH0][H]
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NPCLTGPRTCKDLLDRGHFLSGWHTIYLPDCRPLTVLCDMDTDGGGWTVFQRRVDGSVDFYRDWATYKQGFGSRLGEFWLGNDNIHALTAQGTSELRTDLVDFEDNYQFAKYRSFKVADEAEKYNLVLGAFVEGSAGDSLTFHNNQSFSTKDQDNDLNTGNCAVMFQGAWWYKNCHTSNLNGRYLRGTHGSFANGINWKSGKGYNYSYKVSEMKVRPAPCLTGPRTCKDLLDRGHFLSGWHTIYLPDCRPLTVLCDMDTDGGGWTVFQRRVDGSVDFYRDWATYKQGFGSRLGEFWLGNDNIHALTAQGTSELRTDLVDF...
2J1G_5_k12
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753
Q6DN04
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6OE9_1_k12
0
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8200
I6Y9J2
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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AHHHHHHMRAYLDLLQHILDNGGDKGDRTGTGTRSVFGHQMRFDLSKGFPLLTTKKVHFRSIVIELLWFLKGDTNVKYLQDNKVTIWDEWATAEQTARFGRPEHELGPVYGHQWRNFGATKNADGTYNQDGFDQIKWLINEIKTNPNSRRLIVSGWNPNEAGQVALPPCHTLFQFFVQDNKLSCQLYQRSADVFLGVPFNIASYALLTHMIAQVCGLGVGDFVWTGGDTHLYANHFEQAKLQLTREPLPLCQLKLNPEVKDIFDFKFEDIEIVGY
7TA9_2_k12
0
-4.3
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s237
P46423
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[NH2+]=C([NH3+])N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])Cc2ccccc2)CC1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
5MNQ_1_k12
1
-9.2
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753
Q7T6D2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5A8D_1_k12
0
-3.1
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