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
446996
487097
[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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SFQGHGIYYIASAYVANTRLALSENKSPDVIISSDAVDPLNNLWLIEPVGEADTYTVRNAFAGSYMDLAGHAATDGTAIIGYRPTGGDNQKWIISQINDVWKIKSKETGTFVTLLNGGTGTVVGWQNITNNTSQNWTFQKLSQTGANVHATLLACPALRQDFKSYLSDGLYLVLTRDQISSIWQASGLGSTPWRSEIFDCDDFATVFKGAVAKWGNENFKANGFALLCGLMFGSKSSGAHAYNWFVERGNFSTVTFFEPQNGTYSANAWDYKAYFGLF
3PHZ_2_k12
0
-4.4
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s414
P9WKD3
[C@@H1][SH0][CH2][CH0][Branch2][Ring1][Branch2][CH2][SH0][CH1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][NH0][Ring1][#Branch2][CH3][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Ring2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][C@H1][Ring2][Ring1][#Branch2][NH...
CON[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3NC(=O)C(=O)NN3C)CS[C@@H]12)C1=CSC(N)N1
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DLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA
6B6F_1_k12
1
-8.8
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448340
P0C0Y7
[CH2][Branch2][Branch1][=Branch1][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch2][Ring1][Ring2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C...
CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@@H](O)CO[P@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC
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DLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRKALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLA...
8C3F_6_k12
2
-5.8
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753
P56689
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6HM7_1_k12
0
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90655273
O32462
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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2EGS_1_k12
0
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92209481
Q40280
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O=c1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1
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5X5D_1_k12
1
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12473
P12473
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967
Q9BY41
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Q9Y2J2
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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EAGYDLLGDGRPETLWLGIGTLLMLIGTFYFLVRGWGVTDKDAREYYAVTILVPGIASAAYLSMFFGIGLTEVTVGGEMLDIYYARYADWLFTTPLLLLDLALLAKVDRVTIGTLVGVDALMIVTGLIGALSHTAIARYSWWLFSTICMIVVLYFLATSLRSAAKERGPEVASTFNTLTALVLVLWTAYPILWIIGTEGAGVVGLGIETLLFMVLDVTAKVGFGFILLRSRAILGDTEAPE
6GUY_2_k12
0
-4.1
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62551
P29473
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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8B1F_3_k12
0
-2.6
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444205
P00918
[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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4PI7_1_k12
2
-5.1
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8117
Q9K6Z0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3OD1_1_k12
0
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s641
P28720
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NC1NC(=O)c2cc3c(cc2N1)NC(NCCN1CCOCC1)N3
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4Q8P_2_k12
1
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529
P0DXE5
[OH0][Branch1][#Branch2][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)COP(=O)(O)O
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2BTM_1_k12
2
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s666
P24941
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CCCC(=[NH+]CC1=C(O)[C@@H](C)NC=C1COP(=O)(O)O)C(=O)O
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1E5E_2_k12
1
-8.4
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177
P36897
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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3P4M_1_k12
0
-1.7
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s709
P31947
[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][CH0][Branch1][C][BrH0][=CH1][Ring1][#C][OH0][C@H1][Branch2][Ring2][=C][CH2][NH0][Branch2][Ring2][Ring2][CH2][CH2][CH2][NH0][Branch2][Ring1][N][CH0][Branch2][Ring1][#Branch1][N...
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@H](N2C=C(Br)C3=C(N)NCNC32)[C@H](O)[C@@H]1O
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4ER6_1_k12
1
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155294430
P0DOX7
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CCn1c2ccc(OC3CCC3)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
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6LOC_1_k12
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s567
B1G894
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ACDYTCGSNCYSSSDASTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITHTGASGNNFVECT
1HYF_1_k12
1
-7.6
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s48
Q9Y223
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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](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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MVRIAVAGAAGRMGRNLVKAAHHNPVAKVAAGSERPESSLVGVDLGELCGEGKFDVVVCDDLAKQIDQFDVIIDFTAPASTLNNLALCQQYGKSIVIGTTGFTEEQREQIDLVAQQVPVVMAPNYSVGVNLVFKLLEKAAKVMGDYCDIEIVEAHHRHKVDAPSGTAIGMGEAIAGAMGNKLSDVAVYAREGITGERTKDEIGFATIRAGDIVGEHTAMFADIGERVEITHKATDRMTFANGAVKAAVWLHEKPAGFYTMTDVLGL
5TEM_1_k12
1
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174
Q5XCG7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S84_3_k12
0
-2.8
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444205
P05979
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1DIY_4_k12
0
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s583
P11838
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O[C@H]1[C@H](O)[C@@H](COS(O)(O)O)OC[C@@H]1NS(O)(O)O
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5E9C_3_k12
2
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444205
P20261
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1LPP_1_k12
0
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5288834
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8172
P11838
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RCN_4_k12
0
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753
P03367
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4RIU_1_k12
0
-2.8
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s625
Q8Y8D7
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O=C(N[C@H]1C[C@H](C2NNNN2)c2ccccc21)c1cccc(F)c1
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EPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGV
7U8S_1_k12
1
-8.3
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s659
O00429
[CH0][Branch1][=C][NH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][C@@H1][Branch1][C][CH3][CH3][H][=CH1][CH1][=CH0][CH0][=Branch2][Ring1][=N][=CH0][Branch1][#Branch1][NH0][CH2][CH2][CH2][Ring1][Ring2][CH1][=CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][NH0][Ring1][P][H][CH2][Ring2]...
Cc1ccc(C2=CC(N3CCC3)=C3CC(NC(=O)C(C)C)=CC=C3N2)cc1
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GSHMEALIPVINKLQDVFNTVGADIIQLPQIVVVGTQSSGKSSVLESLVGRDLLPRGTGIVTRRPLILQLVHVSQEDKREAEEWGKFLHTKNKLYTDFDEIRQEIENETERISGNNKGVSPEPIHLKIFSPNVVNLTLVDLPGMTKVPVGDQPKDIELQIRELILRFISNPNSIILAVTAANTDMATSEALKISREVDPDGRRTLAVITKLDLMDAGTDAMDVLMGRVIPVKLGIIGVVNRSQLDINNKKSVTDSIRDEYAFLQKKYPSLANRNGTKYLARTLNRLLMHHIRDCLPELKTRINVLAAQYQSLLNSYGRRK...
8SKN_2_k12
1
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679
Q13164
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5O7I_1_k12
0
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169447955
Q99497
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][C@@][Branch1][#Branch2][NH0][Branch1][C][H][CH2][CH2][CH2][Ring1][=Branch1][CH2][CH0][=CH0][Ring1][=N][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C1Nc2ccccc2C[C@@]12CCCN2
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7H1N_1_k12
2
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53821892
Q9IH62
[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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EGVSNLVGLPNNICLQKTSNQILKPKLISYTLPVVGQSGTCITDPLLAMDEGYFAYSHLERIGSCSRGVSKQRIIGVGEVLDRGDEVPSLFMTNVWTPPNPNTVYHCSAVYNNEFYYVLCAVSTVGDPILNSTYWSGSLMMTRLAVKPKSNGGGYNQHQLALRSIEKGRYDKVMPYGPSGIKQGDTLYFPAVGFLVRTEFKYNDSNCPITKCQYSKPENCRLSMGIRPNSHYILRSGLLKYNLSDGENPKVVFIEISDQRLSIGSPSKIYDSLGQPVFYQASFSWDTMIKFGDVLTVNPLVVNWRNNTVISRPGQSQCPR...
3D12_6_k12
0
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753
P0A9T3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2DBW_1_k12
0
-3.2
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s1057
P50033
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4Q70_1_k12
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1RC4_2_k12
1
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174
330750
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4ID2_1_k12
0
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753
Q96662
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PHDPSFTPTQLAARAAYLLRGNDLGTMTTAAPLLYPHMWSWDAAFVAIGLAPLSVERAVVELDTLLSAQWRNGMIPHIVFANGVDGYFPGPARWATATLADNAPRNRLTSGITQPPVHAIAVQRILEHARTRGRSTRAVAEAFLDRRWGDLMRWHRWLAECRDRNERGRITLYHGWESGMDNSPRWDSAYANVVPGKLPEYQRADNVIITDPSQRPSDGEYDRYLWLLEEMKAVRYDDERLPSVMSFQVEDVFFSAIFSVACQVLAEIGEDYKRPHADVKDLYLWAERFRAGVVETTDQRTGAARDFDVLAEKWLVTETA...
5OIE_1_k12
0
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s77
P22557
[OH0][=CH0][Branch1][N][NH0][Branch1][C][H][CH2][C@@H1][CH2][CH2][CH2][Ring1][Ring2][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][CH3][CH1][Ring1][#Branch1][CH3]
CC1C(C(=O)NCC2CCC2)=CNN1C
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5QR1_2_k12
2
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174
O32156
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6PGL_4_k12
0
-2.5
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8117
P0CE82
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7KRY_2_k12
0
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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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2H1T_2_k12
0
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9942361
Q9Y2J2
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COc1cccc2c1CCCC(=O)N2
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5RK1_1_k12
1
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753
P09960
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
VdDfTlClSaLpAwSdPdAvSqVaCkRaTfKaHeLwHeLaReCwSeVqDdFlTvRqRrTkLiTwGtTkAiAkLtTkVmQfSgQqEaDfNfLdRfSkLiVkLwDfTaKaDqLkTdIwEdKfVkVdIwNpGrQdEtVfKdYkAdLwGaEdRqQdSpYpKrGhStPiMiEmItStLhPpIgAtLdShKhNgQdEiItViIiEmItStFiEmTaShPsKlSqSlAqLkQaWkLaTaPlEvQlTaSpGvKsEpHkPiYkLmFkSgQqCcQpApIhHrCvRnArIrLdPiChQrDrTfPqSqVhKwLyTwYyTkAyEkVySkVyPq...
VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVY...
4RVB_1_k12
0
-3.2
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10614514
P72158
[C@H1][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][C@@H1][Ring1][#Branch2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][Ring2][Ring1][N]
C[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
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PPPTEVIQLDWWKNCVLYQIYPRSFKDSDGDGIGDLKGIISELKHFVDAGVDAIWMSPIFESPMVDFGYDISNFYDIHYEYGTMEDFEELLDKAHELGLKVLLDFVPNHASNESEYFIKSEAREPGYENFFIWADPLPNPENPGVRLPPSNWVSQFGGSAWEWSEKRQQYYLHQFAIQQVDFDFRNPAVKQEMFNIMKFWLDKGADGFRLDALPYLIEADPADHEGRYPDDPLSGLTQFESHQLGYTIPLYTKDLIELYDVVYEWREFLDEYNKNHGGDTRVVFSEGYANVSMTMLYYGNEDGAIGAHFPFNFDFITDLS...
6LGE_2_k12
1
-8.9
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKfMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCqGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDcMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNsFmLwViQgAdGpNhVdQtLwRgVfIdGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQaPfGlQdTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQiCwAtMqRfPnNlFrTwItKlGdSdFhLdNpGrSrCfGqSiVwGtFwNdIcDdYdDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GN9_2_k12
0
-1.9
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439680
Q6P9V9
[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][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
SdTdAdTdLdCdLdGdHdHaAfVdPdNdGfTdIwVaKcTdIpTvDgDnQtIaEtVfTnNyAwTdEwLqVaQfSeSdSdTpGqKaIaCaNcNdPpHwRpIeLaDeGcRpAqChTdLvIvDlAlLlLqGaDqPqHvCnDvVvFcQaNwEpTfWtDqLeFyVeEyReSpNnAhFdSgNqCaYfPaYaDdIePdDpYpAvSvLvRsSwLqVvAqSqSlGgTtLsEdFwIdTfEdGdFdTdWqTpGfVwTdQkNqGdGfSaSpAsCrKdRnGdPpAdNgGhFhFgSpRfLwNiWdLtTwKgSdEpSqAaYfPdVqLdNkVdTkMf...
STATLCLGHHAVPNGTIVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGRACTLIDALLGDPHCDVFQNETWDLFVERSNAFSNCYPYDIPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSSACKRGPANGFFSRLNWLTKSESAYPVLNVTMPNNDNFDKLYIWGVHHPSTNQEQTNLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGQPGRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEK
1MQL_3_k12
0
-3
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753
P02945
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdReVeIeTeLeAeGqSePpRdFpPpSdRpSqScSlLlLvEvYvAlRvEvKvLvNvGvLvDvVyEhVyYhHyWdNyLlQvNlFdAdPvEcDcLlLvYvAvRdFqDpStPvAsLlKvTvFvTlEvQsLlQqQpAgDqGeLyIeVyAeTaPeVdYdKpAlAaYgSdGpAsLsKvTsLsLlDvLnLhPdEaRlAsLqQaGnKhVeVyLaPyLeAyTeGyGqTdVcAvHsLvLcArVcDvYpAhLvKvPvVsLvSvArLsKpAhQpEyIyLdHpGhVdFyAdDyDpSvQqVfIpDdYrHpHpRhPtQdFgThPpNvLrQvTvRv...
MRVITLAGSPRFPSRSSSLLEYAREKLNGLDVEVYHWNLQNFAPEDLLYARFDSPALKTFTEQLQQADGLIVATPVYKAAYSGALKTLLDLLPERALQGKVVLPLATGGTVAHLLAVDYALKPVLSALKAQEILHGVFADDSQVIDYHHRPQFTPNLQTRLDTALETFWQALHMRVITLAGSPRFPSRSSSLLEYAREKLNGLDVEVYHWNLQNFAPEDLLYARFDSPALKTFTEQLQQADGLIVATPVYKAAYSGALKTLLDLLPERALQGKVVLPLATGGTVAHLLAVDYALKPVLSALKAQEILHGVFADDSQVIDY...
4PTZ_2_k12
0
-2.8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
8058
P09211
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
KdTvVvSvTcIvFvLvVvVvVvLvYvLvIvIvGvAvTvVvFvKcAvLvEpQvPvQvEvIvSvQvRvTvTvIvVvIvQvRvEvKvFvLcRvAvHpPvCvVdShDpQvEnLvDvEvLvIvQvQvIvVvAvAvDcNlSvHaWpDdLpGpSnSvFvFvFcAlGlTlVlIqTlTlIlGcFlGvNlIdSdPdRdTdEpGvGsKvIvFcCsIvIvYsAnLvLpGsIvPvLvFlGvFvLvLlAvGvVlGlDvQvLvGvTvIvFlGvKvGvIdAvKvVvEfQpTpKvIgRvIvIvSsTvIvIvFlIvLvFvGlCcVvLvFlVqAvLpPq...
KTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAADNSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQI...
6V3C_2_k12
0
-2.8
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s671
Q28811
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4BAE_1_k12
1
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s647
Q8IYT8
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6QAV_2_k12
1
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s1049
P00632
[NH0][Branch1][Branch2][C@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][NH0][Branch1][C][H][CH2][CH0][=CH0][Ring1][O][NH0][Branch1][C][H][CH1][Branch2][Ring1][Ring2][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH0][Ring2][Ring1][Ring1][=O...
C[C@H](NC1NC(=O)C2=C(N1)N(C1CCCC1)NC2)c1ccc(Cl)cc1
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PTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAM...
4Y8C_1_k12
1
-10.9
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110706918
I2DBY1
[NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][OH0][Ring1][Branch1][CH2][CH2][Ring1][=N][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1]
O=C(NCc1cccs1)N1CCN(C(=O)c2ccco2)CC1
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YDIQAWKKQCEELLNLIFQCEDSEPFRQPVDLLEYPDYRDIIDTPMDFATVRETLEAGNYESPMELCKDVRLIFSNSKAYTPSKRSRIYSMSLRLSAFFEEHISSVLSDYKSALRFHKR
5S8Z_1_k12
1
-8.3
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92974145
P71063
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch2][CH2][C@@H1][Ring2][Ri...
Cc1cn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
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MKELIIVGAGGHGNEISWLAKRCGRVVRGFLDNTVEKQGTFIRDIPVLGTLDECSKFTDCDFVIAIGSPRARKKIIEHFFPEGEFTFATLIDPTATIGENIHIEEGTMICAGGILTVDVKLGKHCIVNTNAVLSHGVILGDYVTVAPNASISGDVSLGNIVEIGANATIREKVSVQDGAMVGMGSVVIRNILSNQVVVGNPAKLLKVIE
7TXQ_1_k12
1
-7.2
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1031
P07711
[CH2][Branch1][Ring1][OH0][H][CH2][CH3]
CCCO
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6JD0_2_k12
0
-2.6
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753
P01008
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4ZBB_2_k12
0
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92209653
Q9NY97
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O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)cc1F
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1TDB_1_k12
2
-6.8
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753
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4JTH_1_k12
0
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s557
Q14376
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CC(=O)N[C@H]1[C@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O
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MKAMILAAGKGERMRPLTLHTPKPLVPVAGQPLIEYHLRALAAAGVTEVVINHAWLGQQIEDHLGDGSRFGLSIRYSPEGEPLETGGGIFKALPLLGDAPFLLVNGDVWTDYDFARLQAPLQGLAHLVLVDNPGHHGRGDFRLVGEQVVDGDDAPGTLTFSGISVLHPALFEGCQAGAFKLAPLLRQAMAAGKVSGEHYRGHWVDVGTLERLAEAESLIGERAL
4Y7U_1_k12
2
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s313
O60885
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C[C@H]1NNC2=CC=C(N3CCC(C(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)CC3)NN21
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5DLX_1_k12
1
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s652
P94368
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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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3RQ8_1_k12
2
-6
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174
Q9Y5Y4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7K27_2_k12
0
-2.6
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s705
Q5KUI2
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CCNC(=O)NC1=CC([C@H]2NC(C(F)(F)F)=CS2)=C(C2=CC([C@H]3NNC(=O)O3)=CNC2N2[C@@H]3CC[C@H]2CN(C)C3)CN1
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5YIG_1_k12
1
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s17
P11064
[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
VdTaKaSeVeLeFeVeCdLaGwNpIaCaRfSrPvIlAlEqAqVlFlRcKvLvVcTvDvQvNvInSnDvNrWyVdItDySyGaAhVqSdDdYpEfVaGqRaShPhDdPvRlArVqSvClLqRvNvHvGpItNhTdApHdKgAyRhQhVdTdKqEvDnFqVvTpFhDqYeIyLeCyMaDdEpSvNrLlRvDsLvNvRvKsSpNvQvVrKvNvCrRrAhKdIyEyLhLlGlSvYqDaPpQvKnQpLrIhIlEdDdPcYvYvGpNdDsAvDsFsEvTvVsYnQvQsCsVnRrCsCsRvAsFvLvEvKvVvRd
VTKSVLFVCLGNICRSPIAEAVFRKLVTDQNISDNWVIDSGAVSDYEVGRSPDPRAVSCLRNHGINTAHKARQVTKEDFVTFDYILCMDESNLRDLNRKSNQVKNCRAKIELLGSYDPQKQLIIEDPYYGNDADFETVYQQCVRCCRAFLEKVR
5JNV_2_k12
2
-5.9
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6503
P63018
[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
MdSaKaGdPaAeVkGeIkDeLqGdTqTfYkSiCwViGwVaFqQdHdGhKaViEdItIfAaNfDpQvGrNhRsTiTwPtSlYkVwAaFaTdDqTaEdRiLdIgGtDpAvAlKvNvQcVcAvMvNgPqTaNrTiVdFtDrAlKlRqLqIqGlRaRwFcDpDdApVsVnQvSvDcMqKvHvWgPnFyMdVwVdNhDdApGrRhPtKwVtQwVhEqYhKnGnEdTiKdStFhYhPsElEcVsSsSlMvVnLvTlKrMsKqEvIrAvEcAvYvLvGvKhThVyTaNhAfVeVyTeVdPaApYpFdNdDpSsQrRqQvAsTpKvDv...
MSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKA...
5AQT_3_k12
0
-4.9
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s745
Q70LM5
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CC(C)[C@@H](N)[C@@H](CS(=O)(=O)NC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)O
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4DG9_1_k12
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P29473
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4CWW_2_k12
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441476
Q128M1
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O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
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4MIJ_3_k12
1
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s466
Q9X6P4
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7T5Z_1_k12
1
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64960
A7LXT7
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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3ZMR_3_k12
0
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444205
Q47200
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4K0O_1_k12
2
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P06737
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2EJZ_2_k12
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679
Q08587
[OH0][=S@@][Branch1][C][CH3][CH3]
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3RXO_3_k12
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s1051
P03369
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CN(C(=O)CN1C=C(Br)CN1)C1CC1
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7GAR_2_k12
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444205
P00533
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5XWD_1_k12
2
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s921
Q0P564
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O=C1CC[C@]2(C=C(c3ccc(Cl)cc3Cl)NO2)C(=O)N1
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8RDQ_1_k12
1
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25167215
O29329
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CC(C)=CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
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6TLT_1_k12
1
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753
Q15274
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2NQZ_1_k12
0
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s979
P29274
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CCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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8CU6_2_k12
2
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444655
P00760
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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4YTA_2_k12
2
-5.8
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s985
P00929
[C@@H1][Branch1][#C][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][H][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H]
O=P(O)(O)OC[C@@H](O)[C@H](O)Nc1ccccc1O
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MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGALPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASR
1TJP_2_k12
1
-8.2
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177
Q5JCZ1
[CH1][=Branch1][C][=OH0][CH3]
CC=O
WdSdWpLvCvKvKvYvNvLvIvHd
WSWLCKKYNLIH
6U8H_2_k12
0
-1.7
[0,0,1,0,0,0,0,0,0,0,0,0]
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753
Q3YW11
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SVALPVAQVFSVLLDVKHFSPEEIAVKVVGEHVEVHARHEERPDEHGFVAREFHRRYRLPPGVDPAAVTSALSPEGVLSIQAAPQVPTDPGHFSVLLDVKHFSPEEIAVKVVGEHVEVHARHEERPDEHGFVAREFHRRYRLPPGVDPAAVTSALSPEGVLSIQAAPASAQAP
4JUS_1_k12
0
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1H5G_1_k12
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4QCB_1_k12
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174
Q9BX68
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5KM8_3_k12
0
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s190
Q02127
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O)CN2
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1TRP_1_k12
1
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753
Q49729
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5WLR_1_k12
0
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174
Q24451
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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753
P09546
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3ZSX_4_k12
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
177
P0DTC1
[CH1][=Branch1][C][=OH0][CH3]
CC=O
RdMvKvQvLvEvDvKvIvEvEvLvLvSvKvNvYvHvLvEvNvEvIvAvRvLvKvKvLvIvGvEpRd
RMKQLEDKIEELLSKNYHLENEIARLKKLIGER
4NJ2_1_k12
0
-1.7
[0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P11838
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdNdApApDaFkRdTkYdRwAdEdKqNlYlAfVdNaSaGaKkWeYkFkEkFkEaIwLaTdAqGdPwMkRkVwGaWkAfHaAnDvMdPpPpGrMdMaLaGlQcDaEqNgShWwAiFqDtGlYnNvEcEwKiVhYhVvNrSdStEdSrFwGfKhQrWdAdVhGgDkVmVkGmVwFmLaDhLnIvDqNaTfIiSwFiSdLiNnGqEhLtLtMqDdApLpGvGgEsTtTdFdAgDpVnQhGdDgNtFmVtPiAmCmTmLdGgVpGpQtKdAmRdLmTgYqGcQpDpVvNvTpLdKdYrFcTvTnChGpLvQvEvGrYhEdPrFs...
SNAADFRTYRAEKNYAVNSGKWYFEFEILTAGPMRVGWAHADMPPGMMLGQDENSWAFDGYNEEKVYVNSSESFGKQWAVGDVVGVFLDLIDNTISFSLNGELLMDALGGETTFADVQGDNFVPACTLGVGQKARLTYGQDVNTLKYFTTCGLQEGYEPFCVNMARDVTHWY
6KIM_1_k12
0
-3.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
P23819
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdMlIfNdQlEvRqLlVvNvEvFlMqEvLlVlQqVpDfSaEaTaKlFqEqApEpIsCvKvVvLlTcKvKlFlTvDvLlGvVkEdVwFdEfDdDdTcMcAvVvTpGvHgGnAgGaNkLiIkCiTkLdPaAfTpKdDpGpVfDfTeIeYeFeTeSaHeMsDhTaVhVpPpGrNhGrIwKdPwSdIdKdDpGqYkIiVaStDpGlTpTtIfLrGpAvDrDpKsAlGlLvAsSlMvFsErAlIsRvVsLcKvEvKvNvIfPgHfGhTmIyEiFyIiIyTfVgGcEqEvSpGqLlVvGnAlKvApLdDdRlEvRvIdTrAgKqYa...
GMINQERLVNEFMELVQVDSETKFEAEICKVLTKKFTDLGVEVFEDDTMAVTGHGAGNLICTLPATKDGVDTIYFTSHMDTVVPGNGIKPSIKDGYIVSDGTTILGADDKAGLASMFEAIRVLKEKNIPHGTIEFIITVGEESGLVGAKALDRERITAKYGYALDSDGKVGEIVVAAPTQAKVNAIIRGKTAHAGVAPEKGVSAITIAAKAIAKMPLGRIDSETTANIGRFEGGTQTNIVCDHVQIFAEARSLINEKMEAQVAKMKEAFETTAKEMGGHADVEVNVMYPGFKFADGDHVVEVAKRAAEKIGRTPSLHQSG...
3GB0_1_k12
0
-3.3
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
Q01782
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
CdPdRqFwLdKwVwKaNqWqEpTvErVdViLfTiDfTrLlHqLvKqSfTdLdEdTpGlCaTdEpYpIgCdMdGlSvIpMpHdPsDqVaAdTfKlDvQvLqFlPvLlAlKlEvFqIlDqQvYvYcSvSvIvKvRqFhGpShKpAvHsMvEvRvLsEvEvVqNnKvEcIcDvTvTqSvTgYdQdLdKdDpTvEsLvIlYvGqAqKlHvAqWlRlNaApSqRlCdVlGqRnIvQcWsSvKqLeQaVeFaDeAaRqDvCdTaTdAqHvGsMvFlNvYqIvClNvHvVlKqYqAqTpNvKqGqNaLgRgSkAyIkTyIfFyPhQw...
CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSL...
5VV3_1_k12
0
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