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
25113134
P0DTD1
[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][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch2][CH2][C@@H1][Ring2][Ring1][=Branch1][OH0][H]
Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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HGRIELIIGPMFAGKTTELMRRVQRHKHAQRSCYIIKYTGLTANVSVSNLHDVGDEWRKYDVIAVDEGQFFPDVAAFCSKAADSGKVVIVSALDADYLQEPFEEICLLVSRADSVVKLSAVCMECHNRKASFTYRTVKSDERKLVGGSDMYMSVCRSCYETKRNM
5FUX_1_k12
1
-8.8
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444205
P0C0Y9
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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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1LLF_2_k12
0
-4.4
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439352
Q5IS54
[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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SGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIWSMLTKELYFYHLDEVD
5IAR_1_k12
0
-3.4
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753
O60885
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8G7H_2_k12
0
-2.9
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s98
P29807
[CH0][=CH0][Branch2][Ring1][#Branch2][OH0][CH0][=CH0][Branch1][C][FH0][CH0][=CH0][Branch1][N][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1][CH1][=CH1][Ring1][N][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring2][Ring1][Branch1][CH1][=CH0][Branch1][N][OH0][CH2][CH2][CH2][NH0][CH2][CH2][CH2][CH2]...
COC1=CC2=C(Oc3ccc4[nH]c(C)cc4c3F)NCNC2C=C1OCCCN1CCCC1
LdTvDvSvVvYqEvRvLvLlSvEvRqIeIhFeLdGaSeEeVqNdDqEvIvAlNvRvLlClAvQsIlLvLvLvAlAvEvDpAqSaKdDeIhSeLyYeIfNdSyPaGyGySdIpSvAsGlMvAsInYlDvTsMqVvLvAgPsCyDfIyAaTyYeAyMdGaMeAqAeSyMsGrElFlLsLqAlAsGgTdKvGvKrRrYeAyLaPqHfAhRkIyLkMaHaQfPdLdGdGdVaTdGdSdApAvDrIrAvIvQvAvEvQvFsAvVvIvKrKvEvMsFlRvLsNvAcEvFsTqGvQnPdIsEvRvIsEhAvDcSrDhRdDiRdWmFd...
LTDSVYERLLSERIIFLGSEVNDEIANRLCAQILLLAAEDASKDISLYINSPGGSISAGMAIYDTMVLAPCDIATYAMGMAASMGEFLLAAGTKGKRYALPHARILMHQPLGGVTGSAADIAIQAEQFAVIKKEMFRLNAEFTGQPIERIEADSDRDRWFTAAEALEYGFVDHIITTDSVYERLLSERIIFLGSEVNDEIANRLCAQILLLAAEDASKDISLYINSPGGSISAGMAIYDTMVLAPCDIATYAMGMAASMGEFLLAAGTKGKRYALPHARILMHQPLGGVTGSAADIAIQAEQFAVIKKEMFRLNAEFTGQ...
6IW7_3_k12
1
-7.9
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174
P43405
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AMKIVKRALTFEDVLLRPGYSEVLPKEVKIHTKLTKNITLNMPLISAAMDTVTEHRAAIMMARLGGLGVIHKNMDIASQVREVKRVKKSESGDLKKRKEYPDANKDNFGRLRVGAAIGVGQMDRVDALVEAGVDVVVLDSAHGHSKGIIDTVKAIKAKYPNLDLIAGNIATAAAAKALCEAGVDAVKVGIGPGSICTTRIVSGVGVPQISAIDECVEEANKFGVPVIADGGIKYSGDIAKALAVGASSVMIGSLLAGTDESPGELFTYQGRQYKSYRGMGSLGAMQKLVPEGIEGRVPYVGSIRSVVHQLLGGLRSSMGY...
5UQH_2_k12
0
-2.5
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1HKU_1_k12
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80307
P02867
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1LOC_1_k12
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24139
C0HK20
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2ARX_2_k12
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447053
P84801
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4Q7X_3_k12
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79883
P11838
[CH1][=CH1][CH1][=CH0][Branch1][C][ClH0][CH0][Branch1][=C][CH0][Branch1][#Branch2][NH0][Branch1][C][H][NH0][Branch1][C][H][H][=OH0][=CH1][Ring1][=C]
NNC(=O)c1ccccc1Cl
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5DR8_3_k12
2
-5.8
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693061
Q9X1H4
[CH1][=CH0][Branch1][=C][NH0][Branch1][C][H][CH0][=Branch1][C][=SH0][NH0][Branch1][C][H][H][CH1][=CH1][CH0][Branch1][C][FH0][=CH1][Ring1][=C]
NC(=S)Nc1ccc(F)cc1
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RLRLRRDFLLIFKEGKSLQNEYFVVLFRKNGLDYSRLGIVVKRKFGKATRRNKLKRWVREIFRRNKGVIPKGFDIVVIPRKKLSEEFERVDFWTVREKLLNLLKRIE
6CQC_1_k12
2
-5.1
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81248
Q8ZNW0
[OH0][Branch2][Ring1][Ring2][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
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LRAIPGIAWIALLLLVIFYVFAVMGTKLFAQSFPEWFGTLGASMYTLFQVMTLESWSMGIARPVIEAYPWAWIYFVSFILVSSFTVLNLFIGIIIESMQSAHHAEDGERTDAYRDEVLARLEQIDQRLNAL
7PGH_4_k12
0
-3
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8117
Q7KYR7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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HMKKLNIALLGLGTVGSGVVKIIEENRQQIQDTLNKDIVIKHILVRDKSKKRPLNISQYHLTEDVNEILNDDSLDIIVEVMGGIEPTVDWLRTALKNKKHVITANKDLLAVHLKLLEDLAEENGVALKFEANNISKFMGILNGTSNFILSKMTKEQTTFEEALDEAKRLGFAEADPTDDVEGVDAARKVVITSYLSFNQVIKLNDVKRRGISGVTLTDINVADQLGYKIKLIGKGIYENGKVNASVEPTLIDKKHQLAAVEDEYNAIYVIGDAVGDTMFYGKGAGSLATGSAVVSDLLNVALFFETLPPHFELKTDKIKE...
4PG4_2_k12
0
-3
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2723790
P16219
[CH0][=Branch1][C][=SH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=S
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AAQTNAPWGLARISSTSPGTSTYYYDESAGQGSCVYVIDTGIEASHPEFEGRAQMVKTYYYSSRDGNGHGTHCAGTVGSRTYGVVKKTQLFGVKVLDDNGSGQYSTIIAGMDFVASDKNNRNCPKGVVASLSLGGGYSSSVNSAAARLQSSGVMVAVAAGNNNADARNYSPASEPSVCTVGASDRYDRRSSFSNYGSVLDIFGPGTSILSTWIGGSTRSISGTSMATPHVAGLAAYLMTLGKTTAASACRYIADTANKGDLSNIPFGTVNLLAYNNYQA
6K8M_1_k12
0
-3
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s564
Q47PU3
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][O][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][O][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=...
C=C(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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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QPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQRTPHFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKGY...
4C77_3_k12
1
-10.7
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s158
P22887
[CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH1][CH0][Branch2][Ring1][=N][NH0][NH0][Branch1][C][H][CH2][CH0][Branch1][N][C@H1][NH0][Branch1][C][H][NH0][=NH0][NH0][Ring1][=Branch1][H][=CH0][Ring1][=N][C@@H1][CH2]...
O=S(=O)(Nc1cccc(N2NCC(C3NN=NN3)=C2C2CC2)c1)c1ccccc1
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VGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEP
6ZF3_2_k12
1
-9.8
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679
P77212
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRAL...
6YUY_3_k12
0
-2.3
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s95
A1D1Z9
[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][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
SdVdTaAlNaIpEvNvVlKvKvVqAlHvHvIvQvKvLvTdSvIfVqPaEqIeGeIeIeCeGaSfGlLqGlKvLlAqDvGqVfKpDpKkIdTwIdPwYqTvKpItPdNlFqPdQaTpSpHvStGfNtLwImFwGgTaLfSlGrRgKtVyViVyMgQrGdRaFdHfMvYlEvGvYdSaNlDrTnVrAlLsPvIlRvVnMnKvLvLsGnVyKqIaLyMeVySeNyAaAwGaGfLlNpRpSpLaKdLaGfDaFkVeIkLeKqDeHeIdYeLvPcGvLvGvLpNnNqIsLcVpGdPdNhQrEvAvFqGaTdRpFdPfAdLcSvNc...
SVTANIENVKKVAHHIQKLTSIVPEIGIICGSGLGKLADGVKDKITIPYTKIPNFPQTSHSGNLIFGTLSGRKVVVMQGRFHMYEGYSNDTVALPIRVMKLLGVKILMVSNAAGGLNRSLKLGDFVILKDHIYLPGLGLNNILVGPNQEAFGTRFPALSNAYDRDLRKLAVQVAEENGFGNLVHQGVYVMNGGPCYETPAECTMLLNMGCDVVGMSTIPEVVIARHCGIQVFAVSLVTNISVLDVESDLKPNHEEVLATGAQRAELMQSWFEKIIEKLPKVTANIENVKKVAHHIQKLTSIVPEIGIICGSGLGKLADGV...
3F8W_2_k12
1
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O31773
[OH0][=S@@][Branch1][C][CH3][CH3]
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7QMH_1_k12
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1032
Q05769
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][CH3][OH0][H]
CCC(=O)O
HdHpPlCcClSvNvPqCaQfNqRpGwEdCwMdSaTpGdFrDnQdYiKaCtDhCcTpRpTsGqFaYdGdErNrCrTpThPhEhFpLvTrRvIvKvLvLvLpKdPdTdPpNlTvVvHlYvIvLqTqHdFpKlGvVvWlNvIvVqNqNpIpPvFvLsRlSlLvIvMlKlYvVlLlTvSvRlSaYvLlIaDdSvPlPaTaYaNfVlHvYdGqYgKgSdWvEcAqFnSpNdLlSfYfYfTtRaAsLhPgPfVnAdDpDpCaPqTdPlMqGrVpKdGfNdKnEdLfPfDdSlKvElVlLcEvKqVwLfLaRaRdEdFfIaPfDqPl...
HHPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLLKPTPNTVHYILTHFKGVWNIVNNIPFLRSLIMKYVLTSRSYLIDSPPTYNVHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPGFTRGLGHGVDLNHIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQVEMIYPPHIPENLQFAVGQEVFGLVPGLMMYATIWLREHNRVCDILKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQH...
3MDL_2_k12
0
-3.3
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s631
P52699
[CH0][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][=CH0][Branch1][Ring1][OH0][H][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH1][Branch1][#C][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][CH3][OH0][H][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][O][H]
C[C@@H](O)[C@H](N)C1NC(Cc2ccc(O)cc2)=C(O)N1CC=O
MdHlNlDpKqGlEvEvLlFqTaGdVkVfPkIeLwVeEwLeDwGeDaVaNaGnHdKtFwSiVkRiGkEiGwEiGaDrAlTqNqGqKkLtTwLmKkFiIfCiTpTvGfKdLdPqVwPaWpPqTvLcVvTvTlLrVaQcCsFsSaRnYePpDpHvMfKsQlHaDrFqFqKsSsAlMpPqEqGfYkVwQkEwRkTwIkSdFkKpDpDaGkTiYkKtTkRiAwEtVwKhFdEdGdDrTyLtVyNiRyImEyLiKyGiIyDgFgKdEcDcGdNcItLsGvHvEqLfEdYqNfFfNdSkHwNkVwYkIkTaAfDdKpQpKaNlGwIi...
MHNDKGEELFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKQHDFFKSAMPEGYVQERTISFKDDGTYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHELEYNFNSHNVYITADKQKNGIKANFKIRHNVEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSVLSKDPNEKRDHMVLLEFVTAAGITHGMDELY
8DHY_1_k12
2
-5.9
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73265223
P00489
[C@@H1][C@H1][Branch1][=N][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@@H1][Branch1][N][OH0][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH1][CH3][CH0][Branch1][C][CH3][=CH0][Ring2][Ring1][#Branch1][C@@H1][OH0][CH0][=Branch1][C][=OH0][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][C@@][Ring1][=B...
CC=C(C)C(=O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](OC(=O)CCC)C[C@](C)(OC(C)=O)[C@@H]2[C@@H]1OC(=O)CCCCCCC
MdEaAlApHlSaKdSaTqEvEvClLcAvYvFlGvVhSdElTqTaGwLaTePpDvQvVlKvRvHlLcEvKvYaGnHwNfEaLaPdAdEdEdGdKdSdLpWvEvLlVlIvEvQlFcEvDqLvLlVnRvIvLlLlLvAlAlCvIlSlFvVvLvAcWvFdEcEvGcEvEvTvIvTvAqFsVcEpPsFvVlIsLvLvIlLsIvAvNlAsIvVvGvVsWvQlEvRvNpAaEdNdAlIvEvAlLlKrEvYlEaPdEqMwGfKwVfYgRhAnDvRdKnSdViQdRiIdKgAlRrDsIdVgPaGqDtIkVgEkVaAfVaGpDdKfVdPs...
MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLALGTRRMAKK...
6YSO_1_k12
1
-8.5
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s710
P03369
[C@@H1][Branch2][Ring2][Ring2][CH2][NH0][Branch2][Ring1][#Branch1][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2][CH2][C@@H1][Branch1][Ring1][CH2][CH3][CH2][CH3][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][#Branch1][NH0][Branch2]...
CCC(CC)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
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PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
3O9E_2_k12
1
-9.7
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s1106
P84751
[C@@H1][Branch1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH3][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][CH2][OH0][C@@H1][Ring1][P][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
CC(=O)N[C@@H]1CO[C@H](COP(=O)(O)O)[C@H](OC(C)=O)[C@@H]1O
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QVQLQQPGSELVRPGASVKLSCKASGYTFTNYWMHWVKQRPGQGLEWIGNIYPGSGTTNYNEKFKRKATLTVDTSSNTAYMELSSLTSEDSAVYFCTVVRMDYWGQGTSVTVSSAKTTAPSVYPLAPVCGGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRGDVVMTQTPLSLPVSLGDQASISCRSSQSLIYSNGNTYLHWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYFCSQNTHIPYTFGGGTK...
6Y54_2_k12
2
-6.3
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679
O34453
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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MAGHRLVLVLGDLHIPHRCNSLPAKFKKLLVPGKIQHILCTGNLCTKESYDYLKTLAGDVHIVRGDFDENLNYPEQKVVTVGQFKIGLIHGHQVIPWGDMASLALLQRQFDVDILISGHTHKFEAFEHENKFYINPGSATGAYNALETNIIPSFVLMDIQASTVVTYVYQLIGDDVKVERIEYKKS
8FUD_2_k12
0
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2PSU_1_k12
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445318
A2RI47
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1PXX_3_k12
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445184
P00338
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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PRCVSAYLSRPSPFDLFIRKSPTITCLVVDLAPSKGTVNLTWSRASGKPVNHSTRKEEKQRNGTLTVTSTLPVGTRDWIEGETYQCRVTHPHLPRALMRSTTKTSGPRAAPEVYAFATPEWPGSRDKRTLACLIQNFMPEDISVQWLHNEVQLPDARHSTTQPRKTKGSGFFVFSRLEVTRAEWEQKDEFICRAVHEAASPSQTVQRAVSVNP
5HYS_2_k12
0
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64960
Q59140
[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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GRSLELGAADIQDLESFEAGRGALPARAYLQSDAPRLSLNGEWQFRLSPGSRVAPDDGWQLGEALNGFESLPVPSSWPMHGHGAPAYTNVQFPFAVEPPHVPEANPIGDHLVVFEAGPEFFPHALLRFDGIESAGTVWLNGVELGTTRGSRLAHEFDVSGILEQGENTLAVRVAQFSAASYVEDQAMWWLPGIFRDVTLQARPAAGIDDVFVHAGYDHITGEGILKVEASRGGQAIDAVVRVPELALELAAGTEVRVPAVEPWSAEVPKLYEAAVSAAGESVALQIGFRSIAIEDAQFKVNGRRILLRGVNRHEHHPRLG...
6ZJX_3_k12
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8117
P97784
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GVNAVHWFRKGLRLHDNPALKECIQGADTIRCVYILDPWFAGSSNVGINRWRFLLQCLEDLDANLRKLNSRLFVIRGQPADVFPRLFKEWNITKLSIEYDSEPFGKERDAAIKKLATEAGVEVIVRISHTLYDLDKIIELNGGQPPLTYKRFQTLVSKMEPLEMPADTITSDVIGKCMTPLSDDHDEKYGVPSLEELGFDTDGLSSAVWPGGETEALTRLERHLERKAWVANFERPRMNANSLLASPTGLSPYLRFGCLSCRLFYFKLTDLYKKVKKNSSPPLSLYGQLLWREFFYTAATNNPRFDKMEGNPICVQIPWD...
7D0M_1_k12
0
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s134
Q6NSJ0
[CH1][=Branch2][Ring1][Ring2][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][OH0][CH2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
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7CC3_1_k12
1
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s805
P01920
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H]3CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](N5CNC6=C5NC(N)NC6=O)O[C@@H]4CO[P@](=O)(O)O[C@H]3[C@H]1O)CN2
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5CFL_2_k12
1
-16.8
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s75
O81395
[C@H1][Branch2][Ring1][N][CH2][OH0][C@H1][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][Branch2][Ring1][O][NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][...
CCCCCCCC=CCCCCC=C[C@@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC=CCCCCCCCC
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HLLKPLPADKQIETGPFLEAVSHLPPFFDCLGSPVFTPIKADISGNITKIKAVYDTNPAKFRTLQNILEVEKEMYGAEWPKVGATLALMWLKRGLRFIQVFLQSICDGERDENHPNLIRVNATKAYEMALKKYHGWIVQKIFQAALYAAPYKSDFLKALSKGQNVTEEECLEKIRLFLVNYTATIDVIYEMYTQMNAELNYKV
3S0K_1_k12
1
-8.6
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439407
P10807
[CH2][SH0][SH0][CH2][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][Branch2][OH0][H]
O[C@H]1CSSC[C@@H]1O
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1B2L_1_k12
0
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8019
P00698
[CH2][Branch1][Ring2][CH2][OH0][CH3][OH0][H]
COCCO
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LNPWAVVGFIDAEGSFMVRVRKNSKYKTGWLVVAIFSVTVDKKDLFLLESLKTFFGGLGSIKKSGNSTFSYRIESSEQLTKIILPFFDKYSLITEKLGDYLLFKKVLELMGTKEHLTQRGLEKIVSLKASINKGLSEELQAAFPQCVPTPRPEINNKNIPDPFWLAGFVSGDGSFKSILKKSESIKVGFQSILVFQITQHARDVKLMESLISYLGCGFIEKDSRGPWLYYTVTNFSDIQGKIIPFFHQYKIIGSAYGDYQDWCKIALIMQNKNHLTPEGLNEIRALKGGMNKG
5E63_2_k12
0
-2.2
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753
P03369
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4HAU_1_k12
0
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109054119
Q4U3Q4
[CH1][=CH1][CH0][Branch2][Ring1][C][CH0][Branch1][=C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][=CH1][CH0][Branch1][P][CH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][=CH1][Ring2][Ring1][O]
O=C(NCc1ccccc1)c1cccc(C(=O)Nc2ccccc2)c1
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8B8W_1_k12
1
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8117
Q9Y2J2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6UFP_2_k12
0
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174
Q6DPI6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SVKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNVLRTQESECACVNGSCFTVMTDGPSNGQASYKIFRIEKGKIVKSVEMNAPNYYYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNNFSIKQDIVGINEWSG...
5NZF_2_k12
0
-2.7
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78432
P43379
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)CO
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ATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVT...
2PP9_2_k12
0
-4.1
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174
P12497
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdQdIdTdLpWpQdRfPqLwVwTwIkKaIfGqGnQdLiKdEiAaLgLaDdTaGpAaDaDaTwVeLaEeEdMdNdLhPdGdRdWwKdPwKdMwIdGaGdIdGpGgFiIwKiVwRtQkYdDaQqItLwImEqItCnGnHrKiAdIgGgTiVyLtVyGyPpTdPpVgNgIyIhGyRpNvLgLcTvQvIrGvCdTdLdNdFd
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
6OGP_1_k12
0
-2.6
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21971870
P29719
[C@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][CH3]
CC[C@@H](O)[C@H](O)[C@H](O)CO
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ANAFLEELRPGSLERECKEEQCSFEEAREIFKDAERTKLFWISYSDGDQCASSPCQNGGSCKDQLQSYICFCLPAFEGRNCETHKDDQLICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILEEPLYENSPEFTPYLETNLGQPTIQSFEQVGTKVNVTVEDERTLVRRNNTFLSLRDVFGKDLIYTLYYWSGKKTAKTNTNEFLIDVDKGENYCFSVQAVIPSRTVNRKSTDSPVECM
2EC9_2_k12
0
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132992931
P11880
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Branch2][OH0][C@H1][Branch1][C][CH3][CH1][=OH0][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][#Branch1]
CC(=O)N[C@@H]1[C@@H](O[C@H](C)C=O)[C@H](O)[C@@H](CO)O[C@H]1O
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MLEPLRLSQLTVALDARLIGEDAVFSAVSTDSRAIGPGELFIALSGPRFDGHDYLAEVAAKGAVAALVEREVAAPLPQLLVRDTRAALGRLGALNRRKFTGPLAAMTGSSGKTTVKEMLASILRTQAGDAESVLATRGNLNNDLGVPLTLLQLAPQHRSAVIELGASRIGEIAYTVELTRPHVAIITNAFGGPEKIVEAKGEILEGLAADGTAVLNLDDKAFDTWKARASGRPLLTFSLDRPQADFRAADLQRDARGCMGFRLQGVAGEAQVQLNLLGRHNVANALAAAAAAHALGVPLDGIVAGLQALQPVKGRAVAQL...
4CVK_1_k12
2
-5.7
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8189
P0DTC1
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QMQ_3_k12
0
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64960
P11558
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1YLP_1_k12
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8117
O66503
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7AGJ_1_k12
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439554
Q84GJ3
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C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
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7C38_2_k12
2
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753
P06971
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7BT8_2_k12
0
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5538
P31800
[CH0][=Branch1][#C][=CH1][CH1][=CH1][CH0][=Branch1][Branch2][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH3][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O
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4TNS_1_k12
2
-5.8
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174
510758
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4L89_1_k12
0
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753
P21636
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2NPN_2_k12
0
-2.5
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s725
P00330
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SIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVV...
4W6Z_1_k12
1
-11.8
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176
P00698
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6YOC_1_k12
0
-3.2
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753
Q00511
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FOK_1_k12
0
-2.6
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s602
P50052
[NH0][Branch1][C][H][CH0][=CH0][Branch2][Branch1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch2][Ring2][#Branch1][CH2][CH0][=CH1][CH1][=CH0][Branch2][Ring1][#Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Ring1][Branch2][H][CH1][=CH1][Ri...
CCCC1Nc2ccc(N(Cc3ccco3)C(=O)c3ccccc3)cc2C(=O)N1Cc1ccc(-c2ccccc2C2NNNN2)cc1
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5UNH_1_k12
1
-12.7
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8117
P07737
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8BJH_3_k12
0
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138756822
P10372
[NH0][Branch1][P][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][NH0][Branch1][C][H][CH2][CH2][CH2][Ring1][=Branch1][Branch1][C][H][C@@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH2][Ring1][Branch2]
O=C1C[C@H](NC(=O)OC[C@@H]2CCCN2)C(=O)N1
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ASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPA
6R19_1_k12
1
-7.4
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753
P34205
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HHHHMVDEILKLKKEKGYIILAHNFQIPELQDIADFVGDSLQLARKAMELSEKKILFLGVDFMAELVKILNPDKKVIVPDRSATCPMANRLTPEIIREYREKFPDAPVVLYVNSTSECKTLADVICTSANAVEVVKKLDSSVVIFGPDRNLGEYVAEKTGKKVITIPENGHCPVHQFNAESIDAVRKKYPDAKVIVHPECPKPVRDKADYVGSTGQMEKIPERDPSRIFVIGTEIGMIHKLKKKFPDREFVPLEMAVCVNMKKNTLENTLHALQTESFEVILPKEVIEKAKKPILRMFELMG
6F48_1_k12
0
-2.9
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753
P29317
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1LUG_1_k12
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[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DIQMTQSPSTLSASVGDRVTITCRASQSISSWLAWYQQKPGKAPKLLIYKASNLESGVPLRFSGSGSGTEFTLTISSLQPDDFATYYCQQYNNYWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG
6D0X_1_k12
0
-3.2
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11869368
P29274
[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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GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRSADLEDNWETLNDNLKVIEKADNA...
6S0Q_1_k12
2
-6.5
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s49
P19623
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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3WQV_2_k12
2
-5.6
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174
P41182
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4KET_2_k12
0
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444205
P00734
[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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7KBI_1_k12
0
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5327162
P02766
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O=C(O)c1ccc(-c2ccc(OCCCCOc3ccc(Nc4ccccc4C(=O)O)cc3)cc2)cc1
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CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVT
2FBR_1_k12
1
-7.6
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8117
Q934F5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8RC8_3_k12
0
-3.5
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679
P25321
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFK...
5N39_2_k12
0
-2.2
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174
P55915
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4DFK_2_k12
0
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8117
P30656
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6VHX_3_k12
0
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s197
Q9WV60
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7Z1F_1_k12
1
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31275
P15291
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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SLPACPEESPLLVGPMLIEFNMPVDLELVAKQNPNVKMGGRYAPRDCVSPHKVAIIIPFRNRQEHLKYWLYYLHPVLQRQQLDYGIYVINQAGDTIFNRAKLLNVGFQEALKDYDYTCFVFSDVDLIPMNDHNAYRCFSQPRHISVAMDKFGFSLPYVQYFGGVSALSKQQFLTINGFPNNYWGWGGEDDDIFNRLVFRGMSISRPNAVVGTTRHIRHSRDKKNEPNPQRFDRIAHTKETMLSDGLNSLTYQVLDVQRYPLYTQITVDIGTPS
3EE5_6_k12
0
-3
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174
P32886
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DNVTVRQGESATLRCTIDNRVTRVAWLNRSTILYAGNDKWCLDPRVVLLSNTQTQYSIEIQNVDVYDEGPYTCSVQTDNHPKTSRVHLIVQVSPKIVEISSDISINEGNNISLTCIATGRPEPTVTWRHISPKAVGFVSEDEYLEIQGITREQSGDYECSASNDVAAPVVRRVKVTVNYPPYISEAKGTLQCEASAVPSAEFQWYKDDKRLIEGKVENRPFLSKLIFFNVSEHDYGNYTCVASNKLGHTNASIMLF
6U7N_2_k12
0
-2.5
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107883
P22756
[NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][CH2][Ring2][Ring1][C]
CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
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RTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGCP
3C35_1_k12
1
-7.7
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90655273
O15530
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OS(O)(O)CCN1CCOCC1
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3A66_2_k12
0
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498427
Q06121
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c1ccc2c(c1)NNN2
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3UZJ_1_k12
2
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s178
Q4D3W2
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Cc1cc(NC(=O)CC2=CNCNC2)cc(O[C@H]2CC(=O)N2)c1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GBD_2_k12
1
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985
Q9PPB4
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)O
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PFQKAAALVDLAEDGIGLPVEILDQSSFSARYYFIFTRLDLIWSLNYFALLFLNFFEQPLWCEKNPKPSCKDRDYYYLGELPYLTNAESIIYEVITLAILLVHTFFPISYEGSRIFWTSRLNLVKVACVVILFVDVLVDFLYFRIAPYVRVIIFILSIRELRDTLVLLSGMLGTYLNILALWMLFLLFASWIAFVMFEDTQQGLTVFTSYGATLYQMFILFTTSNNPDVWIPAYKSSRWSSVFFVLYVLIGVYFVTNLILAVVYDSFKEQLAKQVSGMDQMKRRMLEKAFGLIDSDKNGEIDKNQCIKLFEQLTNYRTLP...
5DQQ_1_k12
0
-4.3
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448009
P23687
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
NC(CCO)(CCO)CCO
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2XDW_3_k12
0
-4
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753
Q8RD88
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7SJH_1_k12
0
-3.1
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s641
P04936
[ClH0][CH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][NH0][CH1][Branch1][N][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][Ring1][#Branch1][SH0][Ring1][N]
Clc1ccc2c(c1)SC1NNCN21
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NLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA
7Z1W_1_k12
2
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444885
P12497
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O
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1N1Y_1_k12
2
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8172
Q3HVN1
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OCCOCCOCCO
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5H8I_3_k12
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444205
Q01063
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3L5H_2_k12
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s176
P83791
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1VF5_1_k12
1
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445318
P27756
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][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][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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5F1A_4_k12
0
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8117
P31645
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8QKB_3_k12
0
-3
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