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
P09382
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ACGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD
3W59_2_k12
0
-3.2
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8117
P31800
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7Z3T_1_k12
0
-3.1
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3776
O15305
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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1S2X_1_k12
0
-2.6
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s586
Q9UIF8
[C@@][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][CH2][FH0][CH2][CH2][NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][Ring1][=Branch2][CH2][Ring2][Ring1][=Branch1]
O=C1C=C(C(=O)N2CC[C@@](CF)(C(=O)O)C2)CNN1
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5SPZ_1_k12
2
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441477
Q8DIF8
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N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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3FXI_6_k12
0
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s871
P0DTC1
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6YJ9_1_k12
1
-7.2
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445184
Q11CV9
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3MDJ_3_k12
0
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s228
P0AD64
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4FCF_1_k12
2
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5327006
O95180
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O=C(O)[C@@H](O)COP(=O)(O)O
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1VPE_1_k12
2
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753
P00669
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6UX3_1_k12
0
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s707
D4Z2G1
[CH2][Branch1][=N][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][CH2][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCCNC1CCCCC1
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7NFZ_1_k12
0
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78798
Q06121
[OH0][Branch1][=C][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][H]
OCCOCCOCCOCCOCCOCCOCCOCCO
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2BKA_2_k12
0
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5147
Q6EDY6
[CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][O][OH0][H]
NC(=O)c1ccccc1O
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ESSDVPRELMESIKDVIGRKIKISVKKKVKLEVKGDRVENKVLVLTSCRAFLLSARIPSKLELTFSYLEIHGVICHKPAQMVVETEKCNMSMKMVSPEDVSEVLAHIGTCLRRIFPGLSPLRIMKKVSMEPSERLASLQALWDSQTLAEPGPCGGFSQMYACVCDWLGFSYKEEVQWDVDTIYLTQDTRELNLQDFSHLEHRDLIPIIAALEYNQWFTKLSSKDLKLSTDVCEQILRVVSRSNRLEELVLENAGLRIDFAQKLAGALAHNPNSGLHTINLAGNSLEDRGVSSLSIQFAKLPKGLKHLNLSKTSLSPKGVN...
4K17_2_k12
0
-3.9
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124081181
P06010
[CH0][=Branch1][C][=OH0][Branch2][Ring1][C][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][C@@H1][Branch1][C][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)COC(=O)CCCCCCCCCCC
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CFEPPPATTTQTGFRGLSMGEVLHPATVKAKKERDAQYPPALAAVKAEGPPVSQVYKNVKVLGNLTEAEFLRTMTAITEWVSPQEGCTYCHDENNLASEAKYPYVVARRMLEMTRAINTNWTQHVAQTGVTCYTCHRGTPLPPYVRYLEPTLPLNNRETPTHVERVETRSGYVVRLAKYTAYSALNYDPFTMFLANDKRQVRVVPQTALPLVGVSRGKERRPLSDAYATFALMMSISDSLGTNCTFCHNAQTFESWGKKSTPQRAIAWWGIRMVRDLNMNYLAPLNASLPASRLGRQGEAPQADCRTCHQGVTKPLFGAS...
5M7J_6_k12
2
-5.5
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753
Q7ATH7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
NdAvTvNvVfKvAvMvKqYvLvIvEcHvYqFvDpNpFdKhVfDpSdIkEdIwIpGdSdGdYpDfSwVtAwYiLqVtNpNvEwYkIiFkKiTkKgFfSaKvKlGdYcApKvEvKlAvIvYlNvFvLcNvTvNpLdEdTdNqVaKdIePfNdIfEpYdSwYdIdSdDrEgLmSiImLtGmYgKtEdIdKdGfTdFfLdTfPqEvIvYlSvTpMdSdEpEvElQlNvLqLqKlRlDrIvAlSvFvLlRlQrMqHqGpLdDdYcTpDvIvSqEvCfTaIdDdNvKlQvNvVvLvEvElYvIvLvLcRvEvTpIpYpNvDvLaTd...
NATNVKAMKYLIEHYFDNFKVDSIEIIGSGYDSVAYLVNNEYIFKTKFSKKGYAKEKAIYNFLNTNLETNVKIPNIEYSYISDELSILGYKEIKGTFLTPEIYSTMSEEEQNLLKRDIASFLRQMHGLDYTDISECTIDNKQNVLEEYILLRETIYNDLTDIEKDYIESFMERLNATTVFEGKKCLCHNDFSCNHLLLDGNNRLTGIIDFGDSGIIDEYCDFIYLLEDSEEEIGTNFGEDILRMYGNIDIEKAKEYQDIVEEYYPIETIVYGIKNIKQEFIENGRKEIYKRTYKD
6CGG_1_k12
0
-3.1
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4712986
P40859
[ClH0][CH0][=CH0][Branch1][C][CH3][CH0][=CH1][CH1][=CH0][Branch2][Ring1][C][OH0][PH0][Branch1][Ring2][OH0][CH2][CH3][Branch1][C][H][Branch1][Ring1][SH0][H][OH0][CH2][CH3][CH1][=CH0][Ring1][P][OH0][CH0][Ring2][Ring1][=Branch1][=OH0]
CCO[PH](S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
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EVQLVESGGGLVQPGGSLRLSCVGSGRVRTINTAGWYRQAPGQEPEFLARITVGGTTSYADSVKGRFTISRDLAKSTVYLQMDYLKPEDTAVYYCNADFDFGSRTAWGQGTQVTVSSG
8H7R_1_k12
1
-8
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444279
P32357
[CH2][Branch1][=N][CH2][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC[N+](C)(C)O
DdLvAvSvLvAvIvYvSvFvWvIvFvLvAvGvLvIvYlYvLvQvTlEvNvMvRqEpGdYdPpLdEaNdEpDvGrThPgAdApNdQrGdPpFrPdLhPdKdPwKdTwFdIqLdPpHdGpRpGgTiLdTiVtPpGdPdEdSdEqDpRaPdIqAqLwAaRdTpAdVpSdEpGdFdPdHtAhPgTnGdDqPcMlKlDrGqVdGdPlAlShWfVgAqRdRdDqLaPaEdLaDdGpHvGrHhNhKqIkKwPwMqKvApApApGpFdHdVdSdAdGdKdNdPqIaGfLaPfVeRaGeClDlLrEdItAlGfKgVfVhDtIfWiVaDg...
DLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRKSV
2HHK_2_k12
0
-3.6
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753
O35930
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdQpHdTcCwSdIwSdKdVpTdSpLfLiEaVtNeCnEaNpKsKqLdTqAdLdPdApDdLdPdAlDqThGaIaLyHaLhGaEhNyQaLpGqTeFeSeTcAvSvLcVcHsFsTqHnLhTaYhLyYeLpDaRnChEqLyTaSyLyQhTlNpGaKaLrIpKrLhEaNyLyDaLhSdHqNyNaLhKqSaLaPaSaLpGqWrArLdPlAnLyTaTeLyDhVhSaFhNyKaLhGaSaLySdPdGrVnLpDaGnLnSqQnLhQaEyLyYhLhQaNhNyDaLyKqSeLyPdPpGcLpLcLvPsThTlKnLhKaKeLdNaLpAaNhNyKa...
SQHTCSISKVTSLLEVNCENKKLTALPADLPADTGILHLGENQLGTFSTASLVHFTHLTYLYLDRCELTSLQTNGKLIKLENLDLSHNNLKSLPSLGWALPALTTLDVSFNKLGSLSPGVLDGLSQLQELYLQNNDLKSLPPGLLLPTTKLKKLNLANNKLRELPSGLLDGLEDLDTLYLQRNWLRTIPKGFFGTLLLPFVFLHANSWYCDCEILYFRHWLQENANNVYLWKQGVDVKDTTPNVASVRCANLDNAPVYSYPGKGCP
6EJX_2_k12
0
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7131592
Q84HB6
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7FLA_1_k12
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P0A988
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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9DCG_2_k12
0
-2.1
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679
B1JGH2
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVKVK
2TLX_1_k12
0
-1.9
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25632809
P03369
[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][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2...
O=c1ccn([C@@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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MDKFRVQGPTRLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDIDTTMKLLTQLGTKVERDGSVWIDASNVNNFSAPYDLVKTMRASIWALGPLVARFGQGQVSLPGGCAIGARPVDLHIFGLEKLGAEIKLEEGYVKASVNGRLKGAHIVMDKVSVGATVTIMSAATLAEGTTIIENAAREPEIVDTANFLVALGAKISGQGTDRITIEGVERLGGGVYRVLPDRIETGTFLVAAAISGGKIVCRNAQPDTLDAVLAKLREAGADIETGEDWISLDMHGKRPKAVTVRTAPHPAFPTDMQAQFTLLNLVAEGT...
4E7C_3_k12
1
-7.3
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s669
P37657
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RSDEKRILSNVAVLEGAPPLSEHWQLFNNNEVLFNEARTAQAATVVFSLQQNAQIEPLARSIHTLRRQRGSAMKILVRENTASLRATDERLLLACGANMVIPWNAPLSRCLTMIESVQGQKFSRYVPEDITTLLSMTQPLKLRGFQKWDVFCNAVNNMMNNPLLPAHGKGVLVALRPVPGIRVEQALTLCRPNRTGDIMTIGGNRLVLFLSFCRINDLDTALNHIFPLPTGDIFSNRMVWFEDDQISAELVQMRLLAPEQWGMPLPSDEKRILSNVAVLEGAPPLSEHWQLFNNNEVLFNEARTAQAATVVFSLQQNAQI...
6TJ0_1_k12
1
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6503
P0DOX7
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NC(CO)(CO)CO
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3OS5_2_k12
0
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8172
Q8KP10
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5C7Q_2_k12
0
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s480
Q12657
[NH0][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][CH2][NH0][Branch1][C][H][CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH1][Ring1][#C]
CC(C)N1C=C(S(N)(=O)=O)NC1
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7HGZ_2_k12
2
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679
Q89CN4
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7H2D_1_k12
0
-1.5
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s688
P03369
[C@@H1][Branch2][Ring2][O][C@@H1][Branch2][Ring2][Branch1][CH2][NH0][Branch2][Ring1][#Branch2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][SH0][Ring1][=Branch1][CH1][=CH1][Ring1][#Branch2][CH2][C@@H1][Branch1][C][CH3][CH3][OH0][H][Branch2][Ring2][=Branch2]...
CC(C)CN(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2C(F)(F)F)C(=O)O1)S(=O)(=O)c1ccc2c(c1)SCN2
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PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
3MXE_2_k12
1
-10.1
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A6ND01
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5F4Q_2_k12
0
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679
P26664
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7H2R_1_k12
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176
P06009
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4M7K_1_k12
0
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s722
Q9KVM1
[ClH0][CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][CH3][H][CH0][=CH0][Branch2][Ring1][=Branch2][NH0][Branch1][P][CH2][CH0][=CH0][Branch1][=Branch1][C@@H1][Branch1][C][FH0][FH0][CH1][=CH1][CH1][=CH1][Ring1][=Branch2][CH2][NH0][Ring1][#C][H][NH0][Ring2][Ring1][Branch2][H]
CNC1NC(Cl)NC2=C1NCN2Cc1ccccc1C(F)F
GdTcSpKlLvKvYvVqLlQdDqAeRwFeFwLeIaKeSaNqNdHpEvNqVvSvLvAcKvAvKqGqVkWfSfTdLfPvVvNlElKvKvLvNlLvArFvRvSpAtRpSwVyIkLyIwFySdVyRpEpSpGqKkFiQqGfFmAwRtLfSlSdErSwHdHaGdGpSdPqIdHpWdVpLdPdApGpMdSdAcKvMrLrGgGtVmFtKgIiDgWtIqCtRrRhEiLdPgFlTvKqSqAqHpLaTfNfPvWqNvEvHrKhPrVvKvIdGdRdDgGgQdEiIgEdLsEvCsGvTsQvLvCnLvLsFdPdPgDhEpSvIdDdLcYvQvVv...
GTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRSARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPAGMSAKMLGGVFKIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFPPDESIDLYQVIHKM
8Q35_1_k12
2
-6.8
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176
A0A649V088
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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ETSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL
7Q0Y_2_k12
0
-2.4
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6503
P12931
[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
DdAvWqEaIdPdRpEvSfLwRdLfEdVdKwLdGaQdGaCpFfGwEtVkWgMwGtTgWgNnGnThTaRiVwAmIkKtTwLgKpPpGpTpMdSdPlEpAlFqLpQvEvAvQvVvMqKvKpLdRdHdEqKqLaVwQhLfYrAhVwVhSsEpEpPrIiYiIgViTtEhYdMaSvKvGfSfLqLlDdFvLlKvGdEdTcGvKqYvLdRfLdPvQlLlVlDvMlAlAlQsIaAlSvGqMlAlYsVvEvRvMvNqYhVfHdRqDdLdRaArAnNqIwLgVhGhEpNpLrVrCiKhVgAgDdFpGsFpPdIlKqWqTfAaPlEcAcAv...
DAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENLDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLR...
7OTE_3_k12
0
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6CJ1_1_k12
0
-2
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753
O31822
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TFTTAIVPAAGLGTRFLPTTKSVPKELLPVVDTPAIELVADEARQAGAERLVIVTSPAKQSIAAYFRPAPELERSLEEKGKTGQLAKIRRAPELLEVEVAIQEQALGLGHAVACAEPNLGPEDDVVAVLLPDDLVLPHGILERMAKVRAEHGGSVLCAFDIPKEEISAYGVFDVSDTDDADVKRVHGMVEKPPAEQAPSTFAAAGRYLLDRAIFDALRRIEPGAGGELQLTDAVALLIQEGHPVHVVVHRGDRHDLGNPGGFLRAAVDFALQDPDYGPELRAWLTDRIARP
8B6D_1_k12
0
-2.7
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679
O34394
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QMQ_1_k12
0
-2.2
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P62975
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8DOC_2_k12
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185698
P94368
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2801781
P14489
[CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][O][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][Ring1][=Branch1][CH0][Branch1][N][CH0][Branch1][Branch2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH3][=OH0][=CH1][CH1][=CH1][Ring2][Ring1][Ring1]
CCN(CC)C(=O)c1cccc2c1-c1ccccc1C2=O
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7OFB_2_k12
1
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174
P58154
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4O7F_2_k12
0
-2.9
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2734053
O34453
[C@@H1][Branch1][O][C@H1][NH0][Branch1][C][H][CH2][CH2][CH2][Ring1][=Branch1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
c1ccc(C(c2ccccc2)[C@@H]2CCCN2)cc1
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GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWTTPSLPA
6FI5_1_k12
1
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s594
Q8DIF8
[NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Branch1]
C[C@@H]1NC=C(COP(=O)(O)O)C(CN)=C1O
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4D9C_1_k12
1
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985
P42212
[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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3STK_1_k12
2
-6.2
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706
Q9ULC4
[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][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
CC(C)=CCCC(C)=CCCC(C)=CCO[P@@](=O)(O)OP(=O)(O)O
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3E34_1_k12
1
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78225628
Q90922
[CH2][Branch1][=N][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
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7LRF_5_k12
0
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445318
P0DTD1
[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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DIPTTENLYFQGAMSETPRLLFVHAHPDDESLSNGATIAHYTSRGAQVHVVTCTLGEEGEVIGDRWAQLTADHADQLGGYRIGELTAALRALGVSAPIYLGGAGRWRDSGMAGTDQRSQRRFVDADPRQTVGALVAIIRELRPHVVVTYDPNGGYGHPDHVHTHTVTTAAVAAAGVGPGDPWTVPKFYWTVLGLSALISGARALVPDDLRPEWVLPRADEIAFGYSDDGIDAVVEADEQARAAKVAALAAHATQVVVGPTGRAAALSNNLALPILADEHYVLAGGSAGARDERGWETDLLAGLGFTASGTETPRLLFVHA...
1Q7T_1_k12
2
-5.8
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2093
P16009
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CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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3A8D_1_k12
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174
Q8DMY4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4CGK_1_k12
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
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7QMB_1_k12
0
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439709
A7LXU3
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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3OVN_1_k12
2
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s737
P18031
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1Q6S_1_k12
1
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OCCO
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7AHF_1_k12
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5288834
P11838
[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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7TGK_1_k12
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s85
Q8RQP9
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1RZ1_1_k12
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753
O57899
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2J8D_2_k12
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174
Q05769
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3QH0_1_k12
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s47
Q51973
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LKAPVVVLGAGLASVSFVAELRQAGYQGLITVVGDEAERPYDRPPLSKDFMAHGDAEKIRLDCKRAPEVEWLLGVTAQSFDPQAHTVALSDGRTLPYGTLVLATGAAPRALPTLQGATMPVHTLRTLEDARRIQAGLRPQSRLLIVGGGVIGLELAATARTAGVHVSLVETQPRLMSRAAPATLADFVARYHAAQGVDLRFERSVTGSVDGVVLLDDGTRIAADMVVVGIGVLANDALARAAGLACDDGIFVDAYGRTTCPDVYALGDVTRQRNPLSGRFERIETWSNAQNQGIAVARHLVDPTAPGYAELPWYWSDQGA...
2GQW_3_k12
1
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81860
U5T8F2
[CH2][Branch1][#Branch1][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
CCOCCOCCOCCOC
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1Y33_2_k12
0
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311
P0A017
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31275
Q5REY6
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6V6U_1_k12
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s288
P53667
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1BWS_1_k12
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284
P22756
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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1F76_2_k12
0
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s729
P0DTD1
[C@@H1][Branch1][Branch2][C@H1][Branch1][Ring1][OH0][H][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
OC[C@H](O)[C@@H](O)C(O)O
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RRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQLRSLNGEWRFAWFPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIYTNVTYPITVNPPFVPTENPTGCYSLTFNVDESWLQEGQTRIIFDGVNSAFHLWCNGRWVGYGQDSRLPSEFDLSAFLRAGENRLAVMVLRWSDGSYLEDQDMWRMSGIFRDVSLLHKPTTQISDFHVATRFNDDFSRAVLEAEVQMCGELRDYLRVTVSLWQGETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPKLWSAEIPNLYRAVVELHTADGTLIEAEACDVGF...
1JZ8_3_k12
0
-4.6
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s683
P06873
[CH0][Branch1][C][IH0][=CH1][CH0][=CH0][Branch2][Ring2][#Branch1][OH0][CH0][=CH0][Branch1][C][IH0][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][IH0][CH2][CH0][Ring1][#Branch2][=CH0][Ring1][=C][CH0][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch2][C@@H1][Branch1][C][IH0][...
O=C(O)c1ccccc1C1=C2CC(I)=C(O)C(I)=C2OC2=C1C=C(I)C(=O)[C@@H]2I
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AVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ
5OOH_3_k12
1
-7.6
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s223
P29274
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8OHL_1_k12
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90655273
Q5REY6
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OS(O)(O)CCN1CCOCC1
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5UX9_1_k12
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445184
P01857
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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7LF9_4_k12
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311
Q08257
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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GGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLV
6CVE_1_k12
2
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s621
P42061
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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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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ASPKQRVLIVGAKFGEMYLNAFMQPPEGLELVGLLAQGSARSRELAHAFGIPLYTSPEQITGMPDIACIVVRSTVAGGAGTQLARHFLARGVHVIQEHPLHPDDISSLQTLAQEQGCCYWINTFYPHTRAGRTWLRDAQQLRRCLAKTPPVVHATTSRQLLYSTLDLLLLALGVDTAAVECDVVGSFSDFHCLRLFWPEGEACLLLQRYLDPDDPDMHSLIMHRLLLGWPEGHLSLEASYGPVIWSSSLFVADHQENAHSLYRRPEILRDPPGLTRSAAPLSWRDCCETVGPEGVSWLLHQLRSHLAGEHPPVACQNVHQ...
5KVQ_1_k12
1
-10.3
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s674
Q72K16
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3WG6_1_k12
1
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79025
P18946
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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3H1H_4_k12
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753
P31645
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FLR_1_k12
0
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s15
Q04609
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8OV3_3_k12
0
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14985
P20789
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Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
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3W67_1_k12
1
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5288834
V6F235
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C[C@H](O)CC(C)(C)O
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6ZFL_1_k12
0
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174
P29400
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
NdMpPfRaEaQfLaGvVqClAdEdGaNaLfHkSkVkYkLwMfFkNaAfNdDpNpVcElSqQpLvRlPqClIlAlNvVlAsQvYvIqYrEvLvTcDvQvYvSvDvSfArFkNhGwFfVkAwIaGfAlNvYcWcDcSvLnYpPvEpSdRdPdEpMfLrKdPfFfPdAwMdQdEdGdNqRaEgAdPdAaIdEaYgDgLmFmViHmLiRgCtDnRdYpDvIvLnHvLvVsAvNvEvIsSvQvMsFcEpDrLgViEdLtVdEdEmEwRmGfFgRqFdMdDqScRdDwLvTlGqFaVhDpGqTvEpNaPqKdGdRcHvRqQlEvVf...
NMPREQLGVCAEGNLHSVYLMFNANDNVESQLRPCIANVAQYIYELTDQYSDSAFNGFVAIGANYWDSLYPESRPEMLKPFPAMQEGNREAPAIEYDLFVHLRCDRYDILHLVANEISQMFEDLVELVEEERGFRFMDSRDLTGFVDGTENPKGRHRQEVALVGSEDPEFKGGSYIHVQKYAHNLSKWHRLPLKKQEDIIGRTKQDNIEYESEDKPLTSHIKRVNLKDENGKSIEILRQSMPYGSLKEQGLMFISTCRTPDHFEKMLHSMVFGDGAGNHDHLMHFTSALTGSSFFAPSLDFLMQFD
2IIZ_2_k12
0
-2.3
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444205
Q15485
[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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NPCLTGPRTCKDLLDRGHFLSGWHTIYLPDCRPLTVLCDMDTDGGGWTVFQRRVDGSVDFYRDWATYKQGFGSRLGEFWLGNDNIHALTAQGTSELRTDLVDFEDNYQFAKYRSFKVADEAEKYNLVLGAFVEGSAGDSLTFHNNQSFSTKDQDNDLNTGNCAVMFQGAWWYKNCHTSNLNGRYLRGTHGSFANGINWKSGKGYNYSYKVSEMKVRPA
2J0H_1_k12
0
-4.7
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s637
Q9WYP7
[CH0][Branch1][S][CH2][NH0][NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH1][=CH0][Ring1][#Branch1][CH3][=CH1][CH1][=CH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=CH0][Branch1][C][ClH0][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][Branch2][CH1][=CH1][Ring2][Ring1][N]
CC1=CC(C)NN1Cc1ccc(C(=O)NCc2ccc(F)cc2Cl)cc1
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TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
4QXM_2_k12
1
-8.5
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439352
P22557
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133184
O70351
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3C1CCC2=O
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1E6W_2_k12
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66035
Q9Y233
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Cc1ccc(CN)cc1
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6T55_2_k12
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753
O00560
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKKRVGIEALAVAVPSRYVDIEDLARARGVDPAKYTAGLGAREMAVTDPGEDTVALAATAAARLIRQQDVDPSRIGMLVVGTETGIDHSKPVASHVQGLLKLPRTMRTYDTQHACYGGTAGLMAAVEWIASGAGAGKVAVVVCSDIARYGLNTAGEPTQGGGAVALLVSEQPDLLAMDVGLNGVCSMDVYDFWRPVGRREALVDGHYSITCYLEALSGAYRGWREKALAAGLVRWSDALPGEQLARIAYHVPFCKMARKAHTQLRLCDLEDAADAAASTPESREAQAKSAASYDAQVATSLGLNSRIGNVYTASLYLALA...
5HWQ_1_k12
0
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44129620
Q9SZU7
[CH0][Branch1][=C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH0][Branch1][O][OH0][CH2][C@H1][CH2][CH2][CH2][NH0][Ring1][Branch1][H][CH1][=CH1][Ring2][Ring1][#Branch1]
c1ccc(CNc2ccc(OC[C@H]3CCCN3)cc2)cc1
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DTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYL...
3FUI_1_k12
1
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753
P19157
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdFfKdAdGfTaYaRdFdTdPpQpMdTdVpRvEvMvLvKvLrLrErSpGnKpEhAdQwFdPwLdRfLfVdEfGlMaRkLvSvDvYvLvKvQsLlRvEvAdPpYqIeKdHeTdLqSpDdDpKdYlAlTsVlAcQvAlLlEvLdEpNdPsElWaIgEiGqWqFfWaPgDgTtWdMiYdTtAgNnThTyDpVnAvLsLrKnRvArHnKvKvMsVvKvAlVlDvSvAlWvEvGpRfAdDpGpLfPpYdKdDdKsNqQqLlVsTqMlAlSsIlIlErKnEpTdAdVdAlSvEcRsDlQvVlAlSqVqFqIsNlRqLlRnIvGfMh...
HFKAGTYRFTPQMTVREMLKLLESGKEAQFPLRLVEGMRLSDYLKQLREAPYIKHTLSDDKYATVAQALELENPEWIEGWFWPDTWMYTANTTDVALLKRAHKKMVKAVDSAWEGRADGLPYKDKNQLVTMASIIEKETAVASERDQVASVFINRLRIGMRLQTDPTVIYGMGERYNGKLSRADLETPTAYNTYTITGLPPGAIATPGADSLKAAAHPAKTPYLYFVADGKGGHTFNTNLASHNKSVQDYLKVLKEKNAQ
2R1F_1_k12
0
-3.7
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174
P11197
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdDdApMqTqVvLdTpPwLdTdEvKvDlYlEvGlLvKvRvVlLlRvSvLlQvApHdKpMlAlWvPvFaLaEdPwVdDdPcNvDvApPvDcYlYcGvVpIlKpEdPtMaDgLsAvTvMlEvEvRcVsQvRvRvYvYdEtKgLnTvEvFsVvAvDrMvTvKsInFlDvNsCqRpYvYrNdPdScDpSdPsFsYnQvCsAsEvVvLsEvSvFvFsVvQvKsLvKvGvFsKvAvSpRvSvHd
EDAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFFVQKLKGFKASRSH
7RWN_2_k12
0
-2.5
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24871495
P18946
[CH2][Branch2][Ring1][P][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch1][O][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch1][Branch...
CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO[P@](=O)(O)OC[C@@H](COC(C)=O)OC(=O)CC)OC(=O)CCC
MdAdPdNdIpRcKcSvHpPpLpLsKvMvIcNcNcSqLaIfDqLdPwAaPfSpNfIaSdApWlWvNlFlGlSvLvLlAvVvClLlMvTlQlIlLvTlGvLvLvLlAvMvHqYaTdAlDaTlSvLcAqFlSvSsVlAvHcTqClRpNpVnQdYcGsWvLvIsRvNlLcHnAvNlGsAlSvFlFnFlIvCsIlFvLsHnIvGlRvGcLlYfYqGqSvYcLlYlKvEvTlWqNvTlGsVlIvLlLvLvTlLsMvAlTlAvFlVlGvYlVlLrPnWqGfQaMlSsFfWvGvAvTqVvIvTlNqLlFqSlAlIpPpYpIcGrHvTv...
MAPNIRKSHPLLKMINNSLIDLPAPSNISAWWNFGSLLAVCLMTQILTGLLLAMHYTADTSLAFSSVAHTCRNVQYGWLIRNLHANGASFFFICIFLHIGRGLYYGSYLYKETWNTGVILLLTLMATAFVGYVLPWGQMSFWGATVITNLFSAIPYIGHTLVEWAWGGFSVDNPTLTRFFALHFLLPFAIAGITIIHLTFLHESGSNNPLGISSDSDKIPFHPYYSFKDILGLTLMLTPFLTLALFSPNLLGDPENFTPANPLVTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAASVLILFLIPFLHKSKQRTMTFRP...
3L72_1_k12
2
-6.2
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s59
Q9L9E7
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=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][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H...
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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5T6B_1_k12
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s20
Q97W02
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NC1=CCN([C@H]2CC[C@H](COP(O)O)O2)C(=O)N1
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3RBD_2_k12
2
-6.3
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753
P00374
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7WXS_1_k12
0
-3.4
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5288834
Q9F234
[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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5WCQ_1_k12
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