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
8117
P14762
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7ZZL_1_k12
0
-3.5
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444205
P38585
[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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7BEP_3_k12
0
-4.3
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753
Q56078
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8BAY_2_k12
0
-2.8
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176
G1CRV4
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1AGN_1_k12
0
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679
Q9UGL1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5FZF_2_k12
0
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444279
P69681
[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
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3C1I_1_k12
2
-6.7
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P09960
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10953689
Q2U325
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OC[C@H]1O[C@H](O)[C@H](O)[C@H]1O
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753
Q9NR97
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8BAZ_3_k12
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s626
Q8Y5E4
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6I6F_1_k12
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s455
O34453
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2NYG_1_k12
2
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1195
Q4W1X2
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8A7C_1_k12
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71082
Q6DTN4
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NCCC[C@@H](N)C(=O)O
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1LAH_1_k12
2
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s512
Q9Z2V5
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C[C@@H](OC1=C(N)NCC(C2=CN(C3CCNCC3)NC2)=C1)c1c(Cl)ccc(F)c1Cl
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5AAC_1_k12
1
-8.8
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8094
P55245
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH3]
CCCCCCC(=O)O
MdVcDpAlFvLaGaTkWwKkLwVdDdSkKdNqFpDlDvYlMcKvSlLvGvVnGdFpAvTvRsQvVvAvSvMpTwKiPwTiTwIgIwEdKdNdGvDqIkLiTkLiKwTiHdStTpFpKfNiTdEiIdSiFdKgLaGpVdEwFdDwEdTqTdArDsDgRdKtVwKiSwIhVwThLqDdGpGnKwLtVwHiLwQtKdWdDpGnQfEiTkTiLwViRwEdLaIdDpGqKkLiIwLtTwLiTdHgGdThAgViCmTiRiTiYiEhKhEdAd
MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA
7WPG_1_k12
0
-4.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
Q9L9D7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
FdSdEpDvSdDdSdDpIdPdEpKdFdTdPdKdTlDpLlFaDqYwTdRwRdEwEdMqIqPqMaRpDvGrVwKtLwNiTkIiIkLiIaPgKpGpVaQaNaTaPeIeVeLeTfReTdPlYqHdAqEvRqRqTqLqRcFdNvSdSsSyLsScMrVrVhPfQlMlNcDnTlTvSvAvAvRrYhIiIyVmYyQiDyVpRdGlKaYdGpStEhGhGnYdMdMvNlKfPaLpTpGdPpLsNhTpTpGpTdDdHlScTrDrTlYqDsTvIlDvWcLcVlKvNpIdPrErShNnGlRaVyAeAyIeGdGeSaYcEsGlYsTsTlLlMsCc...
FSEDSDSDIPEKFTPKTDLFDYTRREEMIPMRDGVKLNTIILIPKGVQNTPIVLTRTPYHAERRTLRFNSSSLSMVVPQMNDTTSAARYIIVYQDVRGKYGSEGGYMMNKPLTGPLNTTGTDHSTDTYDTIDWLVKNIPESNGRVAAIGGSYEGYTTLMCTINPHPALKAVVPFASMVDGWMGDDWFHMGAFRQEASLPYAYNQEATRKNEIKWWSGSYDTYDAYLRAGNAGAMAASRGMESIGFWKKLAAHPSYDSFWQQQAMDKMLAQHPLTVPMLIVGGLFDQEDIYGSPKLYKVLAPKDPEGKLVHFVLGPWNHGQ...
4PF1_1_k12
0
-3.6
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s596
P03952
[CH1][Branch1][Ring2][CH2][OH0][CH3][NH0][Branch1][C][H][NH0][Branch2][Ring1][Branch2][CH2][CH0][=CH1][CH1][=CH0][Branch1][=N][CH2][NH0][CH0][=Branch1][C][=OH0][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][CH1][=CH1][Ring1][=C][CH1][=CH0][Ring2][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH1][CH0][Branc...
COCC1NN(Cc2ccc(Cn3ccccc3=O)cc2)C=C1C(=O)NCC1NC=CC(OC)=C1F
IdVaGpGwTdNfSdSdWqGlEpWqPqWqQkVkSfLkQwVfKpLdTvAhQiRdHtLfCeGiGwSgLhIaGfHqQfWkViLkTfAfAqHqCsFcDpGpLhPdLlQdDdVgWiRwImYdSgGlIdLfNfLpSvDvIdTdKpDpThPdFtSwQhIfKpEdIkIaIqHpQpNpYdKdVhSpEdGfNpHrDgImAiLmItKtLtQpAgPtLhNdYdTdEsFnQhKdPgIaSaLaPdSaKlGvDcTlSpTdIqYfTaNfCkWkVaTkGfWqGaFaSnKfEfKvGhEgIgQhNgIgLiQtKmVdNtIwPhLwVdTdNqEvElCqQcKv...
IVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLPLQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLNYTEFQKPISLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSSDGK
8A3Q_2_k12
1
-10.4
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1014
P09616
[CH2][Branch1][#Branch2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
C[N+](C)(C)CCOP(=O)(O)O
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6U4P_1_k12
0
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s57
Q9Y5F6
[NH0][Branch1][C][H][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH0][CH0][=Branch1][#Branch2][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH1][=CH1][CH1][=CH1][Ring1][O]
O=C(O)c1ccccc1NNc1ccc(O)c2ccccc12
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AGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPASGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKV
1SRJ_1_k12
1
-10.4
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753
Q9PPB4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6R4Q_2_k12
0
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892
O31020
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4XF6_2_k12
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5232593
P0A038
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3GZ2_1_k12
0
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s496
P41182
[CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Branch1][O][NH0][Branch1][C][H][CH2][CH1][CH2][CH2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH0][Ring1][S][CH1][=CH1][NH0][Ring1][Branch1][CH2][CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH0][Ring1][#Branch1][ClH0][=OH0]
O=C(Cn1ccc2c1NC(NCC1CC1)NC2O)NC1=CCNC=C1Cl
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7RUX_2_k12
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753
P45452
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6HV2_1_k12
0
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8117
Q7M537
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4B8R_4_k12
0
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11
O95271
[ClH0][CH2][CH2][ClH0]
ClCCCl
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MINAIRTPDQRFSNLDQYPFSPNYLDDLPGYPGLRAHYLDEGNSDAEDVFLCLHGEPTWSYLYRKMIPVFAESGARVIAPDFFGFGKSDKPVDEEDYTFEFHRNFLLALIERLDLRNITLVVQDWGGFLGLTLPMADPSRFKRLIIMNACLMTDPVTQPAFSAFVTQPADGFTAWKYDLVTPSDLRLDQFMKRWAPTLTEAEASAYAAPFPDTSYQAGVRKFPKMVAQRDQACIDISTEAISFWQNDWNGQTFMAIGMKDKLLGPDVMYPMKALINGCPEPLEIADAGHFVQEFGEQVAREALKHFAETE
2DHC_1_k12
0
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8146
P00760
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCO
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6YOD_1_k12
0
-2.7
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174
P28720
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8K4C_2_k12
0
-2
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18609349
Q6BIS1
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4D6E_1_k12
2
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2060847
P11838
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c1cc2c(cc1[C@H]1CCC[NH2+]1)OCCO2
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4Y41_1_k12
2
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753
P00178
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5ON1_1_k12
0
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s207
P38975
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1EFP_1_k12
1
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679
P42556
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7H52_2_k12
0
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439680
P08563
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OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
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5M6O_1_k12
2
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311
Q2KIR8
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174
P55245
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3ZPO_1_k12
0
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447053
Q91MA7
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6F7Q_6_k12
0
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6503
Q8NE86
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NC(CO)(CO)CO
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5KUE_1_k12
0
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174
P03089
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2HYR_3_k12
0
-2.4
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s585
P15121
[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...
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SRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
2HV5_1_k12
1
-12.9
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64960
P45359
[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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GDQCASSPCQNGGSCKDQLQSYICFCLPAFEGRNCETHKDDQLICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILE
3TH3_1_k12
0
-3.4
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8117
P0AEE8
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MKNRIDPELRAMLDMFPPLNLDDVQATRKAMEEAAQLTELPVDEEVVVSNRMVPGPEDNPYVRVRIYEPKEKIEKLPGLLWIHGGGYVLGAPEGDDLLCQRFVKEANCVVVSVDYRLAPEHPYPAPLEDCYAALQWFAKKVDELGVDASRIGVGGQSAGGGLTAALALLARDRKGPELCFQMPLYPMIDDKNNSPSSLEITGNLIWNHDLNEKGWSMYLDGKNGTDDVPVHAAPARATDLTNLPYTYTCVGQLDPFRDETLDYVKRLCQAGVDVEFHLYPGAYHGFETLNPAAAVSQRALAEYVGAVKHVLNRE
7B4Q_3_k12
0
-3
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4JES_3_k12
0
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447053
P19139
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6ZRK_4_k12
0
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679
P63086
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4XP2_2_k12
0
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s594
P11838
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CCCCN1C(=O)C(Cc2ccc(O)cc2)SC1=S
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6ASC_2_k12
1
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1607
Q9BYN0
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CN(NO)C1=CC(=O)C(=O)C=C1
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3V4J_1_k12
0
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s597
Q38946
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CCCCCCO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O
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3I0L_2_k12
2
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174
Q9KGN8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4PC4_3_k12
0
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5288834
Q939D2
[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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5SXS_3_k12
0
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8172
Q04609
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6SGP_5_k12
0
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s726
Q5PU49
[OH0][C@][Branch1][Ring2][CH2][OH0][H][Branch1][#C][CH2][OH0][CH0][=Branch1][C][=OH0][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][CH0][=Branch2][Ring1][C][=CH1][CH2][C@H1][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][CH2][C@H1][Branch1][C][CH3][CH3][CH0][Ring2][Ring1][O][=OH0]
CC(C)CC(CC=C1C[C@@](CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
MdPfHfRaFkKdVqYwNfYdMdSdPwTdFaCqDpHpCpGgShLtLqWdGdLhVgKsQsGfLiKaCtEpDpCpGgMhNtVhHhHpKvCcRrEvKvVdAdNgLdCd
MPHRFKVYNYMSPTFCDHCGSLLWGLVKQGLKCEDCGMNVHHKCREKVANLC
7LF3_1_k12
2
-5.6
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[0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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890
Q47453
[C@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch1][O][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch1][O][OH0][P@][Branch...
O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
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VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYHVHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
3HXN_1_k12
2
-5.4
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439284
P52789
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][Ring2][Ring1][Branch1]
O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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DQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVVEMENQIYAIPEDIMRGSGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTKGFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNDTVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIE...
2NZT_2_k12
2
-6.9
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25203965
P03367
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176
Q5RB23
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6YOB_1_k12
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s611
P54582
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4S3M_1_k12
1
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445395
P00366
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9EM3_1_k12
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s730
P09838
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5DN1_2_k12
1
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s299
Q29092
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1SBY_1_k12
1
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444205
Q12718
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6RII_1_k12
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8117
O27438
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8AA9_1_k12
0
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444205
Q6RUF5
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2OJV_1_k12
2
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s340
P00523
[CH1][Branch1][P][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH1][Branch2][=Branch1][C][CH0][=CH0][Branch2][Branch1][Ring1][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][Branch2][Ring1][S][NH0][Branch2][Ring1][O][CH0][=Branch1][C]...
COc1ccc(NC2NCNC(C3=C(Nc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)NCC=C3)N2)cc1
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3G6G_1_k12
1
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s964
P21802
[CH1][Branch2][Ring1][O][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH1][Branch1][N][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][Branch1][P][CH2][CH2][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H][OH0][H]
N[C@H](CCC(O)N[C@@H](CS)C(O)NCC(=O)O)C(=O)O
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3HJO_1_k12
2
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753
P29473
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VMDVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGAGAQGGDPGETLRFADAIIVGRSIFLADNPAAAAAGIIESIKDLL
3QMT_2_k12
0
-2.7
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s938
P29274
[CH1][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH1][NH0][Branch1][=C][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][=Branch1][H][NH0][Branch1][C][H][CH1][Branch1][Branch2][CH0][=CH1][CH1][=CH1][O...
NC1NC(NCCc2ccc(O)cc2)NC2NC(c3ccco3)NN12
DdGdAdPdPpIvMvGvSlSvVvYlIlTvVlElLlAvIlAlVvLlAlIqLvGlNlVvLlVlCvWvAlVcWvLpNdSpNvLcQpNdVlTlNsYvFlVvVnSqLlAsAvAlDlInAcVcGsVvLqAlIsPvFlAvIsTvIlSvTqGlFdCkAdAqClHlGvClLlFcIsAlCqFpVnLqVlLsTlQlSlSnIlFlSsLlLlAvInAlIvDlRlYlIcAcIlRpIpPvLvRcYsNpGvLpVdTdGpTvRvAsKvGvIsIsAvIvCsWsVvLvSsFcAcIlGsLsTvPlMsLvGpWqNwNqClGvQpPaKpEvGvKqNcHvSvQn...
DGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLADLEDNWETLNDNLKVIEK...
6WQA_6_k12
1
-9.1
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753
P42212
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
CdGaLdVkAfSfNqLpNfLaKaPaGpEkCkLkKkVwRkGwEaVfAaSqDpAdKqSwFkVwLkNfLwGaKhDdSpNqNwLtClLwHtFwNiPaRgFhNdApHpGdDdApNgTwItVwCiNwTtKgEdDnGnTrWtGdTdEiHdRiEdPgAgFdPhFdQhPhGgSdImTfEmVwCmIwThFdDdQqAfDwLiTwIiKqLgPrDvGrHdEiFdKiFdPgNsRvLvNrMdErAgIiNgYiMmAdAiDdGpDrFiKhIiKdCdViAdFmEd
CGLVASNLNLKPGECLKVRGEVASDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNTKEDGTWGTEHREPAFPFQPGSITEVCITFDQADLTIKLPDGHEFKFPNRLNMEAINYMAADGDFKIKCVAFE
4LBQ_1_k12
0
-3
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s595
P37063
[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][CH1][Branch1][=Branch2][SH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][NH0][Ring1][S][C@@H1][OH0][C@H1][Branch1][N][CH2][NH0][Branch1][C][H][NH1][NH0][Branch1][C][H][H][C@@H1][Branch1]...
NNNC[C@H]1O[C@@H](N2C(SCC(=O)O)NC3=C(N)NCNC32)[C@H](O)[C@@H]1O
PdEdMcVdRdGpQdVhFdDpVpGdPdRqYwTdNdLwSaYfIdGaEeYcGkMgVkCiSwAtYqDgNnLvNvKrVdRiVwAiIkKmKkIhSqPqFqEvHpQvTlYsClQlRlTlLlRqEqIlKvIvLqLqRqFdRdHdEqNaIaIwGhIfNpDfIkIdRaAdPpTdIlEvQrMgKrDmViYmItViQtDgLdMfEdTaDwLqYlKvLcLlKvTdQdHqLdSdNlDvHlIlClYvFqLlYlQsIvLlRlGvLvKqYqIqHvSlAlNqVkLeHqRqDaLdKdPrSrNqLwLtLqNhTpTvCgDrLiKhIgChDrFsGsLvAmRd...
PEMVRGQVFDVGPRYTNLSYIGEYGMVCSAYDNLNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFLPK...
6FN5_1_k12
2
-6.9
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445318
Q16539
[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
RdPaTaFwYdRwQdEdLdNpKhTdIiWdEiVdPrEvRqYwQdNdLwSdPfVdGeGcStVwCtAwAtFaDrTnKvTpGrLaRiVkAiVkKhKkLdSdRfPcFlQpSdIlIvHsAlKlRlTnYlRlElLlRlLvLqKcHfMdKdHaEqNqVaIwGhLfLqDaVkFdTdPpAdRdSdLpEvEvFdNgDiViYmLtVmTtHhLdMqGpAdDwLqNvNrIvVlKlCpQdKqLaTdDlDvHlVlQlFqLlIlYlQsIvLlRlGsLlKqYqIcHvSlAlDvIhIaHqRqDdLdKdPrSrNqLwAgVaNdEpDvCrErLiKhIgLhDg...
RPTFYRQELNKTIWEVPERYQNLSPVGGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFTRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYD...
3MGY_1_k12
1
-7.5
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447315
Q9GK12
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EDPPACGSIVPRREWRALASECRERLTRPVRYVVVSHTAGSHCDTPASCAQQAQNVQSYHVRNLGWCDVGYNFLIGEDGLVYEGRGWNIKGAHAGPTWNPISIGISFMGNYMNRVPPPRALRAAQNLLACGVALGALRSNYEVKGHRDVQPTLSPGDRLYEIIQTWSHYRAEDPPACGSIVPRREWRALASECRERLTRPVRYVVVSHTAGSHCDTPASCAQQAQNVQSYHVRNLGWCDVGYNFLIGEDGLVYEGRGWNIKGAHAGPTWNPISIGISFMGNYMNRVPPPRALRAAQNLLACGVALGALRSNYEVKGHRDV...
3COR_2_k12
2
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s754
P11411
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1H9A_1_k12
1
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s17
P96465
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OCCN1CCN(CCS(O)(O)O)CC1
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7WMK_2_k12
0
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8117
Q99497
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4BZX_2_k12
0
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753
O53581
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6AW0_1_k12
0
-3
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s4
P62695
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NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(=O)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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1WXG_1_k12
2
-6.6
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s503
P24941
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CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
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TERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDENAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSP...
4EUA_1_k12
1
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s647
Q7M537
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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
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1GC5_1_k12
1
-7.7
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s740
Q13627
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O=C(O)C1=c2c([nH]c3c(Br)cccc23)=C2CC(I)=CC=C2N1
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4YLL_2_k12
1
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5313575
P05024
[OH0][Branch2][Ring1][Ring2][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][C@H1][Branch1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH3]
CC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(C)=O
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KERDMDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGPNALTPPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQNDNLYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMSINAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSPDFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEGGQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGIIVANVPEGLLATVTVCLTLT...
7D94_2_k12
0
-4.7
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23557269
P00525
[CH3][C@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][C@][Branch1][C][FH0][Branch1][C][FH0][FH0]
CC(O)(O)C(F)(F)F
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VSKANVPKIDVSPLFGDDQAAKMRVAQQIDAASRDTGFFYAVNHGINVQRLCQKTKEFHMSITPEEKWDLAIRAYNKEHQDQVRAGYYLSIPGKKAVESFCYLNPNFTPDHPRIQAKTPTHEVNVWPDETKHPGFQDFAEQYYWDVFGLSSALLKGYALALGKEENFFARHFKPDDTLASVVLIRYPYLDPYPEAAIKTAADGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLINCGSYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPREPNGKSDREPLSYGDYLQNGLVS...
6ZAM_2_k12
0
-3.3
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s2
P61823
[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
LdAaLaRfLaNaFdVdDaVqVwCdDaDpSfLwKaNfFdWdAdNpGpKfKtIfGeYiQkFtDkVgRaLfSgYdYdRfGkHaFqLlSlTqIwDdEdIkGwVkKdVkDqGnVrDtVaPdAqEqNqIkSwLkCaLdDpGrKdEtYdGgVpAvEcLrHnDpLrVnNpVhFiWdPgIrIpEdPiAiTmIiKiVgFgQhPgGrGyLdSdEqEfEkHmDkVmDkFiTwLiYkFgRfSpPvYpMaAdLpSdEpTpEdYgQhSiIhDgSsCiGhSiKdRiLhNgVhQd
LALRLNFVDVVCDDSLKNFWANGKKIGYQFDVRLSYYRGHFLSTIDEIGVKVDGVDVPAENISLCLDGKEYGVAELHDLVNVFWPIIEPATIKVFQPGGLSEEEHDVDFTLYFRSPYMALSETEYQSIDSCGSKRLNVQ
7EXZ_1_k12
0
-4.4
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s731
P06746
[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][=N][NH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2...
CCCCCC=CCC=CCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
NdYkTwFkRkCkLkQkMkSkSwFdAaNaRlSpWdSiRwTiDwSiVwViWdLiGrDhLdQtTaHwRtWdSgNsDvSdAlTfIiSdFgTpKdPpWcSsQqGfKpLdSdNpQvQrWvEvKvLvQsHvMvFvQsVvYvRvVvSvFvTvRvDlIvQsEvLvVcKvMvMcSvPvKnEdDgYdPgIkEmIkQmLwSiAwGaCwEgMdYdGvNlAdSiEaStFwLiHwVmAdFiQpGnKhYtVfVwRiFqWdGdTqSaWiQdTgVdPdGvAhPdSvWvLcDpLvPsIrKvVvLvNsAvDdQnGpTvSsAvTvVvQcMcLcLrNvDpTv...
NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMYGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPSSAHGHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYWGSLHHILDAQKMVWNHRHHHHTQVEQSPQSLVVRQGENSVLQCNYSVT...
3ARF_1_k12
1
-9.1
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445318
Q05769
[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]
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15906
Q13464
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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192L_1_k12
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174
P25321
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5ZJC_1_k12
0
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753
P29274
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5N0W_2_k12
0
-3.6
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