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
108042
P06820
[CH1][=Branch1][P][=CH1][CH0][=Branch1][C][=OH0][OH0][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2]
O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1
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5HNT_2_k12
1
-9.1
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444205
P02699
[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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7ZBC_2_k12
0
-3.5
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3777159
P75780
[C@@][Branch1][=Branch2][N@+1][Branch1][C][H][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
[NH3+]C(CO)(CO)CO
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7GU3_1_k12
0
-2.8
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130215601
P29473
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4NS1_2_k12
2
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64960
Q8ZKR2
[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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4H8U_1_k12
2
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700
P24941
[CH2][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][OH0][H]
NCCO
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5YLE_1_k12
0
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s494
Q6P9V9
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1M99_1_k12
2
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18068
P21802
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MATLAFILYKYFPFGGLQRDFMRIALECQRRGHDIRVYTLIWEGDVPDGFEVLVAPVRSIFNHRRNEKFTAWVRADLDRRPVQRVIGFNKMPGLDVYYAADACFEEKAQTWGRYRHFAGYERAVFDPASKTEILMISEVQQPLFVKHYGTQAERFHLLPPGISQDRRAPANAADVRAEFRREFGLEEDDLLLVQIGSGFKTKGLDRSLKALSALPKALRRRTRLIAIGQDDPKPFLLQIAALGLNDQVQILKGRSDIPRFLLGADLLIHPAYNENTGTVLLEALVSGLPVLVTDVCGYAHYIAEADAGRVLPSPFEQDSL...
8B62_1_k12
1
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176
Q08011
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3NF7_1_k12
0
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679
Q9I685
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7R5B_3_k12
0
-2.2
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174
O07608
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PWX_2_k12
0
-2.1
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753
O66465
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6KYI_1_k12
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60196228
P55245
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CCC(CC)O[C@@H]1C[C@H](C(=O)O)C[C@H](N)[C@H]1NC(C)=O
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4K1J_2_k12
2
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54294270
A7J2C6
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CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)CO
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6KRZ_1_k12
2
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64960
Q08210
[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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1L3U_1_k12
0
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176
P9WP55
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5XEN_1_k12
0
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s3
Q10712
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NC(=O)c1cccc2c1OC(=Cc1ccc(OCCN3CCOCC3)cc1)C2=O
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4OQB_1_k12
1
-10.5
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10723446
P16094
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4TW6_1_k12
1
-8.1
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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
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ERPTFYRQELNKTIWEVPERYQNLSPVGSGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKSQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSLESRDLLIDEWKS...
3LFE_1_k12
1
-7.1
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8200
P0A9B5
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4MVJ_3_k12
0
-3.3
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445027
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444205
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8FFE_4_k12
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444205
Q9X0X3
[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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GSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFLSNY...
7P4O_3_k12
2
-5.2
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s686
Q93UV0
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH1][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][P]
CC1NC=C(COP(=O)(O)O)C(C)C1=O
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ADLLSKFDPLIAEREALLATGVRDPYAIVMDKVLSPTEAMINGRKTILLGTYNYMGMTFDPDVIAAGKQALDEFGSGTTGSRVLNGTYQGHKACEDALKEFYGTEHAIVFSTGYQANLGMISTLAGKGDYIILDADSHASIYDGCWLGDAEIVRFRHNSVEDLDKRLGRLPAEAGKLVVLEGVYSMMGDIAPLQEMVAVSKKHGAMILVDEAHGMGFFGEHGRGVFEEAGVEADVDFVVGTFSKSVGTVGGFCVSNHPKFEVLRLVCRPYVFTASLPPSVVATAATSIRKLMHAGDKRAHLWKNSRRLHQGLRDMGYKLG...
2X8U_1_k12
1
-7.7
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753
Q9HX08
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
2BLV_2_k12
0
-3
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7UY1_3_k12
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174
P50264
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5C6C_1_k12
0
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753
Q8DIQ1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3H9H_1_k12
0
-3.1
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81462
P0DTC1
[C@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
6X3P_2_k12
0
-3.1
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17472
Q5JGC2
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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HGFLVTRHSQTIDDPQCPSGTKILYHGYSLLYVQGNERAHGQDLGTAGSCLRKFSTMPFLFCNINNVCNFASRNDYSYWLSTPEPMPMSMAPITGENIRPFISRCAVCEAPAMVMAVHSQTIQIPPCPSGWSSLWIGYSFVMHTSAGAEGSGQALASPGSCLEEFRSAPFIECHGRGTCNYYANAYSFWLATIERSEMFKKPTPSTLKAGELRTHVSRCQVCMGTGYLLVKHSQTDQEPMCPVGMNKLWSGYSLLYFEGQEKAHNQDLGLAGSCLARFSTMPFLYCNPGDVCYYASRNDKSYWLSTTAPLPMMPVAEDEI...
6MPX_1_k12
0
-3.3
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s391
P49058
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][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][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=C...
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(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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VPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA
2BFA_2_k12
1
-11.4
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8172
P18031
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8G6A_3_k12
0
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445184
P16201
[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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4CPN_4_k12
0
-3
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8019
Q5F6E9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][CH3]
COCCO
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ADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIMVPN...
6LBV_4_k12
0
-2.3
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753
Q9ST27
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3KHW_1_k12
0
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446996
Q5R9P5
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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1WLW_1_k12
0
-4.8
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s1061
P06010
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CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC[C@@H](C)C=CCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O
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ALLSFERKYRVRGGTLIGGDLFDFWVGPYFVGFFGVSAIFFIFLGVSLIGYAASQGPTWDPFAISINPPDLKYGLGAAPLLEGGFWQAITVCALGAFISWMLREVEISRKLGIGWHVPLAFCVPIFMFCVLQVFRPLLLGSWGHAFPYGILSHLDWVNNFGYQYLNWHYNPGHMSSVSFLFVNAMALGLHGGLILSVANPGDGDKVKTAEHENQYFRDVVGYSIGALSIHRLGLFLASNIFLTGAFGTIASGPFWTRGWPEWWGWWLDIPFWSADYQTIYTQIQARGPHITVSGEWGDNDRVGKPFYSYWLGKIGDAQIG...
7PRC_3_k12
1
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8180
P06239
[CH2][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC(=O)O
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1BKE_1_k12
2
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5288834
P21953
[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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2BFD_1_k12
0
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5287747
Q9NS75
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1RE8_1_k12
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702
Q60631
[OH0][Branch1][C][H][CH2][CH3]
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3OBE_1_k12
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6503
P0DOX7
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NC(CO)(CO)CO
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4HZC_1_k12
0
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176
Q1WU19
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7OTR_2_k12
0
-2.8
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447053
P16083
[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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DIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVN...
8QTX_3_k12
0
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10927
P55176
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][C][=OH0][CH2][CH2][CH3]
CCCC(N)=O
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GLVPRGSHMRIALMQHTARPLDPQHNLDLIDDAAARASEQGAQLLLTPELFGFGYVPSQICAQVSAEQVDAARSRLRGIARDRGIALVWSLPGPEGPEQRGITAELADEHGEVLASYQKVQLYGPEEKAAFVPGEQPPPVLSWGGRQLSLLVAYDVEFPEMVRAAAARGAQLVLVPTALAGDETSVPGILLPARAVENGITLAYANHCGPEGGLVFDGGSVVVGPAGQPLGELGVEPGLLVVDLPADYLQDRRAELHRNWL
4IZS_1_k12
0
-4.8
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753
D9N164
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5EVO_2_k12
0
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753
Q3Z5J8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3O4V_1_k12
0
-3.2
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s822
Q06124
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O=C(O)c1ccc(O)c([C@H]2NN[C@H]3N(Cc4ccccc4Cl)C(=O)c4ccccc4N23)c1
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6BMW_3_k12
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3TVK_1_k12
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444205
P00396
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3ZP0_3_k12
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91108287
Q0PCD7
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N[C@H]1CO[C@H](C(O)O)[C@@H](O)[C@@H]1O
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5AWV_1_k12
0
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8117
P15090
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6Z7T_2_k12
0
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445184
O95271
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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6LFJ_3_k12
0
-3
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s648
P0C2U2
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5OXL_4_k12
0
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O34348
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5HRP_3_k12
0
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753
Q59288
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2YII_4_k12
0
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8117
Q45595
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8AI2_2_k12
0
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8042141
P31224
[CH0][Branch1][O][OH0][C@@H1][Branch1][C][CH3][CH0][Branch1][C][OH1][=OH0][=CH0][Branch1][C][FH0][CH1][=CH1][CH1][=CH1][Ring1][=N]
C[C@H](Oc1ccccc1F)C(=O)O
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PTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFDVEGCHGTNLPLQLGFSTGVNLVAVPTLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYHSDKFTDG...
5SLH_1_k12
0
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s596
Q5REQ8
[OH0][=CH0][NH0][CH1][Branch2][Ring1][N][CH0][Branch1][P][C@@H1][Branch1][C][CH3][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][P][NH0][Branch1][C][H][CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][=CH1][Ring2][Ring1][N]
CC1=CN2C(=O)C=C(N3CCOCC3)NC2C([C@@H](C)Nc2ccccc2)=C1
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GPVSVANHLGEDAGHLALRRDVYSGLQKTPKSLPPKWFYDTVGSELFDQITRLPEYYPTRAEAEILRARSAEVASACRADTLVELGSGTSEKTRMLLDALRHRGSLRRFVPFDVDASVLSATATAIQREYSGVEINAVCGDFEEHLTEIPRGGRRLFVFLGSTIGNLTPGPRAQFLTALAGVMRPGDSLLLGTDLVKDAARLVRAYDDPGGVTAQFNRNVLAVINRELEADFDVDAFQHVARWNSAEERIEMWLRADGRQRVRVGALDLTVDFDAGEEMLTEVSCKFRPQAVGAELAAAGLHRIRWWTDEAGDFGLSLAA...
7SEX_2_k12
1
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174
Q8DIQ1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2FPO_1_k12
0
-2.3
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s710
Q5TJ03
[C@H1][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH1][NH0][Branch1][C][H][CH1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][=CH1][Ring1][N][Branch1][#Branch1][C@@H1][Branch1][C][CH3][CH2][CH3][NH0][Branch2][Ring1][O][CH0][=Branch1][C][=OH0][C@@H1][Branch1][#C][CH0][=...
CC[C@H](C)[C@@H](NC(=O)[C@@H](c1cc(Cl)cc(Cl)c1)N(C)C)C(=O)NCC1C=CNC(CN)N1
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SGSSEQELAAIVRDLGCGPYFLGTHDKRFPGFLAGNKLACAIVNTAGRETGGVHWLAFGWNPRSRTCYMFDPFGFSDRRLKQIYSFEYEAMLRRSALALSPDRCLSLEQSTQTVQGPDSAACGLFCCMFLHAFVHWPDRPMDGNPTMNLLTGVPNGMLQSPQVLPTLRRNQEKLYRFLAHHSPYFRSHRAAIEHATAFDKMKQL
4PIS_1_k12
1
-8.5
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s720
Q7DNA1
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H][NH0][Branch1][C][H][CH2][Ring1][S][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch2][OH0][P...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O)CN2
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ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITHTGASGNNFVECT
2GSP_1_k12
1
-7.7
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s704
D9TQ02
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3RUD_2_k12
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s240
A4IFD8
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7O2I_2_k12
1
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5288845
Q45726
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6Z44_3_k12
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6971118
P05889
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8GSJ_3_k12
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s742
Q2HRB6
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4P3H_1_k12
1
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s597
P0C0Y9
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3DU3_2_k12
1
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s533
Q1J1J3
[CH1][=CH1][CH0][=CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH2][CH2][NH0][Branch1][C][H][CH0][Ring1][#Branch1][=OH0][CH0][Branch1][N][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][=CH1][Ring2][Ring1][#Branch1]
O=C1NCCc2c1[nH]c1c(C3=CCNC=C3)cccc21
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8R7X_1_k12
1
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8200
T2KPM5
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3LEW_1_k12
0
-3
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P29016
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174
Q8IU60
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QPC_1_k12
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11146
P00396
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5XDQ_8_k12
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s17
P80030
[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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ERVVIGSKPFNEQYILANMIAILLEENGYKAEVKEGLGGTLVNYEALKRNDIQLYVEYTGTAYNVILRKQPPELWDQQYIFDEVKKGLLEADGVVVAAKLGFRDDAALAVRADWAEENGVEKISDLAEFADQLVFGSDPEFASRPDGLPQIKKVYGFEFKEVKQMEPTLMYEAIKNKQVDVIPAYTTDSRVDLFNLKILEDDKGALPPYDAIIIVNGNTAKDEKLISVLKLLEDRIDTDTMRALNYQYDVEKKDAREIAMSFLKEQGLVK
3MAM_3_k12
2
-5.6
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448009
Q60362
[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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MIELSLAEALFLILFTGVISMLISRRTGISYVPIFILTGLVIGPLLKLIPRDLAHEIFDFVRVFGLVIILFTEGHNLSWRLLKKNMPTIVTLDTIGLILTALIAGFIFKVVFNSSFLLGFLFGAIIGATDPATLIPLFRQYRVKQDIETVIVTESIFNDPLGIVLTLIAISMLVPGYGGGIFSTLSEKLGIYAGGVIYFLYNVSVSISLGIFLGILGYKFIKRTGIFDFPEIEAFSLSLAFLGFFIGERLDASGYLVATVTGIVLGNYKLLKPRENIRILKRLQRAIEKEVHFNDTLAALATIFIFVLLGAEMNLEVIWS...
4CZ8_2_k12
0
-4.2
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867
Q48436
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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SNIAQYKVIDHAYDVVIIGAGGAGLRAAMGLGEAGFKTAVVTKMFPTRSHTTAAQGGINAALGSMNPDDWKWHFYDTVKGSDWLGDQNAMHYLTRNAVEAVTELENFGMPFSRTPEGKIYQRSFGGQSNNYGKGGVAKRTCCVADRTGHSMLHTLYGNSLRCHCTFFIEYFALDLLMDKGRCVGVIALCLEDGTIHRFRSKRTIVATGGYGRAYFSCTTAHMNTGDGTALATRAGIALEDLEFIQFHPTGIYGVGCLITEGSRGEGGFLVNSEGERFMERYAPKAKDLASRDVVSRAETIEIMEGRGVGPEKDHIYLQLH...
4YTM_3_k12
2
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24689405
Q6P9V9
[CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=OH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH0][Ring1][N][BrH0]
CN(C)C(=O)c1ccc(F)cc1Br
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MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRQQYRALTVPELTQQMFDSKNMMAACDPRHGRYLTVAAIFRGRMS...
5S62_1_k12
2
-5.9
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679
P10901
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5X49_1_k12
0
-2.2
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s693
Q9GK12
[OH0][=CH0][Branch2][Branch1][Ring2][NH0][C@H1][Branch2][Ring2][Ring1][CH0][Branch2][Ring1][=C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH0][=CH1][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][#Branch2][CH1][=CH1][Ring1][=C][=OH0][CH2][C@][Branch1][C][FH0][Branch1][C][FH0][CH2][Ring2]...
CC(C)C[C@@H](NC1CCCCC1)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1ccc2c(c1)=CCNC=2N
IdVaGlGwTdAfSdVdRfGlEpWqPqWqQkVkTfLkHwTfTqSvPvThQtRdHtLqCeGiGwSgIaIaGfNqQfWkItLkTfAfAvHvCsFcYpGpVpEpSdPqKqIrLmRwViYdSfGrIaLfNfQpSvEvIdKdEpDpTdSdFtFwGgVfQpEdIkIaIqHdDpQpYdKdMaAlEqSqGaYsDgImAiLmLtKgLtEpTgTtVhNpYdTdDsSgQhRdPhIaSaLaPqSdKdGvDcRpNpVpIaYfTaDwCkWkVqTkGfWqGaYaRnKfLpRpDgKdIgQhNgTgLiQtKmAdKtIwPhLwVdTdNlEvElCqQcKv...
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQ
6VLU_2_k12
1
-9.8
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1567
P09382
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
GdLdVkAfSfNqLpNfLaKaPaGpEkCkLkRkVwRkGwEwVfAaPqDpAfKqSkFkVwLkNfLwGaKhDdSpNqNwLtCqLkHtFwNiPaRgFcNhAdHpGrDdAhNgTwIiVkCiNwStKgDdGnGnArWtGdTdEiQdRiEdAdVhFrPqFdQdPhGgSdVmAwEmVwCmIwThFdDdQqAfNwLiTwViKaLtPpDpGgYdEiFdKiFdPgNsRvLvNsLdErAtIiNgYiMmAdAmDdGtDrFiKdItKdCdViAdFmDd
GLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD
3W59_1_k12
0
-1.9
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444205
P04578
[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
EdVkVdLwVdNqVaTkEdNfFfNaMlWpKpNfDpMvVlEvQvMvHlEvDvIvIvSvLlWcDcQvSfLqKpPfCqVkKkLwTdPwLaCpVpGvApGpSdCiNdTiSdVmIdTgQdAdCfPdKqVfSaFdEdPfIdPwIdHkYaCfAaPdApGqFkAwIkLkKfCqNpNpKlTdFdNaGgTgGdPmCgTrNtVmSiTtVdQgCiTaHpGtIaRgPdVwVdSkTfQqLfLfLwNpGgSdLaArEqEpEaVkVdIwRySwVpNdFpTqDdNlAaKtTkIiIkViQfLgNnTdSwVwEkIwNkCdTkGpAvGfHkCiNkIgSwRp...
EVVLVNVTENFNMWKNDMVEQMHEDIISLWDQSLKPCVKLTPLCVGAGSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSVNFTDNAKTIIVQLNTSVEINCTGAGHCNISRAKWNNTLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHSFNCGGEFFYCNSTQLFNSTWFNGSDTITLPCRIKQIINMWQKVGKAMYAPPISGQIRCSSNITGLLLTRDGGNSNNESEIFRPGGGDMRDNWRSELYKYKVVKIE
1G9M_1_k12
0
-4.2
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174
P60175
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLRETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGG...
8B1W_1_k12
0
-3.4
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s777
P71016
[CH2][Branch2][Ring2][Branch1][CH2][CH0][=Branch2][Ring1][#C][=CH1][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Ring1][N][=OH0][CH3][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH1][=C...
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)CCC[C@@H](C)CCCC(C)=CCCC(C)CCC1=C(C)C(=O)c2ccccc2C1=O
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ALLSFERKYRVRGGTLIGGDLFDFWVGPYFVGFFGVSAIFFIFLGVSLIGYAASQGPTWDPFAISINPPDLKYGLGAAPLLEGGFWQAITVCALGAFISWMLREVEISRKLGIGWHVPLAFCVPIFMFCVLQVFRPLLLGSWGHAFPYGILSHLDWVNNFGYQYLNWHYNPGHMSSVSFLFVNAMALGLHGGLILSVANPGDGDKVKTAEHENQYFRDVVGYSIGALSIHRLGLFLASNIFLTGAFGTIASGPFWTRGWPEWWGWWLDIPFWSADYQTIYTQIQARGPHITVSGEWGDNDRVGKPFYSYWLGKIGDAQIG...
6PRC_3_k12
1
-10.9
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243
A9CEQ8
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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MNSPIATVEVFTLTQPRKVPYLGALREGEVVNPNGYIVRKGNRTVYPTFDRSVLVRMTTEAGTVGWGETYGIVAPGAVAALINDLLAGFVIGRDASDPSAVYDDLYDMMRVRGYTGGFYVDALAALDIALWDIAGQEAGKSIRDLLGGGVDSFPAYVSGLPERTLKARGELAKYWQDRGFNAFKFATPVADDGPAAEIANLRQVLGPQAKIAADMHWNQTPERALELIAEMQPFDPWFAEAPVWTEDIAGLEKVSKNTDVPIAVGEEWRTHWDMRARIERCRIAIVQPEMGHKGITNFIRIGALAAEHGIDVIPHATVGA...
2NQL_2_k12
0
-4.7
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753
P06737
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdCwSdTkTwLkIkAaIwApGdMdTdCdApSvCvVqHvSvIlEqGvMqIlScQpLdEpGfVwQpQgIwSdVaSdLpAvEvGrTmAiTiVtLtYgNdPcAvVpIdSdPpEvEvLsRqAvAsIsEvDvMvGpFiEhAmSdVtVdSd
TCSTTLIAIAGMTCASCVHSIEGMISQLEGVQQISVSLAEGTATVLYNPAVISPEELRAAIEDMGFEASVVS
6A71_1_k12
0
-2.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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753
P39900
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdGfPdVaWdRpKdHaYeIfTeYeReIeNpNdYdTqPpDlMdNdRpEvDlVlDvYvAlIlRvKvAlFvQvVqWvSvNvVlTaPsLhKdFySdKyIdNhTdGdMdAgDqIeLyVeVeFeAdRaGaAdHdGpDdDpHdAgFhDdGaKeGdGdIdLaAwHaAaFaGePgGdSpGdIrGqGlDyAiHyFgDyEsDnEwFrWeTdTcHaSdGpGtTqNdLpFnLlTvAsVnHlErInGlHnSsLrGpLdGaHaSdSpDdPpKlAaVsMsFpPpTdYdKdYgVdDpIvNvTpFdRhLgSdApDvDsIsRvGvInQvSvLvYhGd
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
4H49_4_k12
0
-4.1
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149747430
P29373
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH2][CH2][CH0][=Branch1][Ring1][=CH1][CH3][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC=C(C)CCC=C(C)C=CC1=C(C)CCCC1(C)C
PdNdFpSaGaNkWkKaIwIdRdSkEdNcFqElEvLqLvKvVqLvGvVdNdVdMvLvRsKvIvAvVvAvAqAnSnKqYkAiVwEgIwKdQdEdGdDqTwFiYwIiKwViSdTtTdVpYdTiTdEiIdNtFdKgVaGqEdEwFdEwEdQaTaVpDvGgRfPiCwKiSkLhVwKhWaEpSdEdNfKkMiVkCiEwQtKgLgLpKdGdEdGgPfKgTkSiWkTmKwEgLqTdNpDvGqEkLiIwLiTwMiTdAtDhDpVdViCmTiQiViFiVhRhEd
PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKYAVEIKQEGDTFYIKVSTTVYTTEINFKVGEEFEEQTVDGRPCKSLVKWESENKMVCEQKLLKGEGPKTSWTKELTNDGELILTMTADDVVCTQVFVRE
4YGH_1_k12
1
-8
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44176350
P29474
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring1][S]
O=C(O)[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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3EVJ_5_k12
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445184
P0C0Y9
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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CHPRLSLHRPALEDLLLGSEANLTCTLTGLRDASGVTFTWTPSSGKSAVQGPPERDLCGCYSVSSVLPGCAEPWNHGKTFTCTAAYPESKTPLTATLSKSGNTFRPEVHLLPPPSEELALNELVTLTCLARGFSPKDVLVRWLQGSQELPREKYLTWASRQEPSQGTTTFAVTSILRVAAEDWKKGDTFSCMVGHEALPLAFTQKTIDR
1OW0_5_k12
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s2
P04825
[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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7QSU_2_k12
2
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753
P06276
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VRLADGKVRNPEGIEVNASLQCNMRCQSCAHLSPLYRRENADPAEIHDTLSVLARSYHASYAKIMGGEPLLHPDVVGLIEAVRATGISDTVLVATNGTLLHRATERFWQAVDSLEISVYPSRMIAPEEIERYRVLAREHGVSLLVNYYGHFRAVYSESGTDAPDLVRDVFDTCKLAHFWNSHTVYDGWLYRCPQSVFMPRQLRDGGWDPRVDGLRIEDDPAFLERLHRFLTADDPLRACRNCLGSVGKLHPHQELPRAGWQVTEQLAALVDYPFLKVCKDDITADDGCVERSLSAPVGGA
7WZV_1_k12
0
-2.5
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174
P29016
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ELPEDPRWELPRDRLVLGKPLGEQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
4NKA_1_k12
0
-2.4
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166761
P16213
[C@@H1][Branch1][#Branch1][C@H1][Branch1][C][CH3][OH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
C[C@H](O)[C@H](O)[C@H](O)CO
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