Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
753
P08709
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4NDI_2_k12
0
-3.9
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174
P0A017
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4WHW_1_k12
0
-2.5
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12290
Q9NUW8
[NH0][Branch1][C][H][CH1][=CH1][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][Branch2]
O=c1cc[nH]cc1
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6MO3_1_k12
0
-4.5
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s710
Q02127
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][CH1][Branch1][#Branch1][CH1][=CH1][NH0][Ring1][=Branch2][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
NC1=C2C=CC=CC2C=CN1
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92209481
Q9WYW0
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753
Q8CHT0
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OCC(O)CO
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6AYY_1_k12
0
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444205
Q30W70
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2ODQ_1_k12
0
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s603
C0R4Y0
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CC[C@@H]1C(=O)N(C)C2=CNC(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)NC2N1C1CCCC1
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4OGI_2_k12
1
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753
Q9HAB8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4GDA_1_k12
0
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s143
P22832
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5T9U_1_k12
1
-11.8
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8117
Q92Z29
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7NXT_2_k12
0
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445184
G1K3N4
[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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GFSVDGNTLYDANGQPFVMRGINHGHAWYKDTASTAIPAIAEQGANTIRIVLSDGGQWEKDDIDTIREVIELAEQNKMVAVVEVHDATGRDSRSDLNRAVDYWIEMKDALIGKEDTVIINIANEWYGSWDGSAWADGYIDVIPKLRDAGLTHTLMVDAAGWGQYPQSIHDYGQDVFNADPLKNTMFSIHMYEYAGGDANTVRSNIDRVIDQDLALVIGEFGHRHTDVDEDTILSYSEETGTGWLAWSWKGNSTSWDYLDLSEDWAGQHLTDWGNRIVHGADGLQETSKPSTVFT
2WHL_1_k12
0
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s2
Q8TF76
[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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PVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATDLL...
6G38_1_k12
0
-3.9
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445184
P35270
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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2NWJ_3_k12
0
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s636
O14965
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CC(=O)N[C@H]1CCN(C2=C(Cl)CNC3=C2NC(C2=C(C)NN(C)C2)N3)C1
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4BYJ_1_k12
1
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s1088
P11309
[NH0][Branch1][P][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][#Branch2][NH0][Branch1][C][H][CH1][=CH1][CH1][Ring1][S][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2]
Nc1ccc(C2C=CNN2c2ccc(C(=O)O)cc2)cc1
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PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIGGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHRKRRRHPSG
8R25_1_k12
1
-7.6
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s150
P07607
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PRANTKIIVVGGGGTMGSSTALHLLRAGYTPSNITVLDTYPIPSAQSAGYDLNKIFGIRLRNKPDLQLYLEALDMWKNDPLFKPFFHNVGQMDVSSTEEGIKKLRMRYQSLLDAGIGLEKTNFLLESEDEILAKAPHFTREQIKGWKGLFCGDGGWLAAAKAINAIGQFLKEQGVKFGFGEAGTFKKPLFADADEKTCIGVETVDGTKYYADKVVLAAGAWSSTLVDLEEQCVSKAWVFAHIQLTPAEAAAYKNTPVIYDGDYGFFIEPDENGIIKVCDEFPGFTHFKMHQPYGSPVPKLISVPRSHAKHPTDTYPHASE...
6A6S_3_k12
1
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753
Q9HTJ1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7CGZ_1_k12
0
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s987
P00720
[NH0][Branch1][C][H][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][O][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][C@@H1][OH0][C@H1][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][Branch2][OH0][H]
C[C@H]1O[C@@H](N2CNC3=C2N[C@H](N)NC3=O)[C@H](O)[C@@H]1O
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6D9M_3_k12
2
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5288834
C3LNL5
[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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2BHP_1_k12
0
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138756833
O14649
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CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCCCCCC
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6RV3_1_k12
0
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174
989846
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7TEM_2_k12
0
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5CX8_4_k12
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A4Q9E8
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7FZI_1_k12
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s735
A0A2U7QU15
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CC(C)NC(=O)C1C=CNN1
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RRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFGGSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERIGVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHLGLQGPNYALTTAATTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLGGFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARGARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYINAHGTSTPAGDIAEIAAVKSV...
8CNE_2_k12
2
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75715
B2Z3V8
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH0][Ring1][=Branch2][OH0][CH2][CH3]
CCOc1cc(C)ccc1O
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7UFJ_1_k12
2
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446996
P29563
[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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QAGFDLLNDGRPETLWLGIGTLLMLIGTFYFIARGWGVTDKEAREYYAITILVPGIASAAYLAMFFGIGVTEVELASGTVLDIYYARYADWLFTTPLLLLDLALLAKVDRVTIGTLIGVDALMIVTGLIGALSKTPLARYTWWLFSTIAFLFVLYYLLTSLRSAAAKRSEEVRSTFNTLTALVAVLWTAYPILWIVGTEGAGVVGLGIETLAFMVLDVTAKVGFGFVLLRSRAILGETEAPEQAGFDLLNDGRPETLWLGIGTLLMLIGTFYFIARGWGVTDKEAREYYAITILVPGIASAAYLAMFFGIGVTEVELASG...
2Z55_5_k12
0
-4.6
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s669
A5A6P1
[CH1][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][CH2][NH0][Branch1][S][CH2][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch1][H][CH2][CH2][Ring1][P]
CC1=C(CN2CCc3ccccc3C2)NCN1
NdQeIkDeLwNeVwTfCwRfYfAqGqVkFiHwViEdKiNpGnRfYfSqIdSfRpTqEnAqAqDlLqClQvAlFqNvSwTgLfPaTdMlDvQsMvKqLnAsLlSvKlGpFdEfTdCqRwYwGaFdIhEvGpNfVtVwItPaRaIdHaPqNdAcInCrAlArNrHdThGgVtYgItLdVdTdSdNpTdSgHtYtDiThYmCtFgNdAnSpAdPdPrEgEiDgCgTdSdVdTaDgLsPrNrSfFaDaGaPaVyTwIyTwIyVaNyRpDvGgTdRiYhStKdKhGgEhYrRrTdHdQpEvDsId
NQIDLNVTCRYAGVFHVEKNGRYSISRTEAADLCQAFNSTLPTMDQMKLALSKGFETCRYGFIEGNVVIPRIHPNAICAANHTGVYILVTSNTSHYDTYCFNASAPPEEDCTSVTDLPNSFDGPVTITIVNRDGTRYSKKGEYRTHQEDI
4NP2_2_k12
2
-6.2
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[0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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s1059
Q9NR97
[NH0][Branch1][C][H][CH1][CH0][=Branch2][Ring2][#C][=CH0][NH0][Branch2][Ring1][C][CH2][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][#Branch2][CH1][Branch1][Branch1][CH2][CH2][CH2][CH3][NH0][Branch1][C][H][CH0][Ring2][Ring1][Branch1][=CH0][Ring2][Ring1][#Branch2][NH0][Branch1][C...
CCCCC1NC2=C(N)NC3C=CC=CC3=C2N1Cc1ccc(CN)cc1
SdRqSaYpPdCwDdEwKdKdQpScViIeAtEhCqSdNdRlRqLdQqEaVqPdQpTrVdGdKqYsVrTqEeLyDeLhSdDaNhFaIhTaHeIqTaNlEvSrFqQvGsLhQlNsLhTqKeIyNhLhNhHcNhPpNcNpGfLhNhIyTaDaGqAsFpLqNsLnKqNnLhRaEyLyLeLhEeDqNgQqLdPcQaIqPhShGnLdPhElSnLyTqEyLySaLhIhQhNyNqIhYqNeIdTdKlErGrIaSlRsLvIqNnLhKaNeLyYhLdAeWqNnCaYaFfNpKdVpChEdKaThNdIyEpDqGqVsFaElTsLnTqNnLhEa...
SRSYPCDEKKQSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESFQGLQNLTKINLNHNPNNGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIEDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDLSFNYIKGSYPQHINISRNFS...
5AWD_4_k12
2
-6.9
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679
Q7Z2E3
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGpKlVfElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSlEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQqAqGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPqGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAgMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GCM_1_k12
0
-2
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679
P83793
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GDB_1_k12
0
-2.1
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445184
Q9BXW4
[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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TATYSGNPFVGVTPWANAYYASEVSSLAIPSLTGAMATAAAAVAKVPSFMWLDTLDKTPLMEQTLADIRTANKNGGNYAGQFVVYDLPDRDCAALASNGEYSIADGGVAKYKNYIDTIRQIVVEYSDIRTLLVIEPASLANLVTNLGTPKCANAQSAYLECINYAVTQLNLPNVAMYLDAGHAGWLGWPANQDPAAQLFANVYKNASSPRALRGLATNVANYNGWNITSPPSYTQGNAVYNEKLYIHAIGPLLANHGWSNAFFITDQGRSGKQPTGQQQWGDWCNVIGTGFGIRPSANTGDSLLDSFVWVKPGGECDGTS...
4AX7_2_k12
0
-3.4
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6503
C3LNL5
[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
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NDPKVIVALDYDNLADALAFVDKIDPSTCRLKVGKEMFTLFGPDFVRELHKRGFSVFLDLKFHDIPNTCSKAVKAAAELGVWMVNVHASGGERMMAASREILEPYGKERPLLIGVTVLTSMESADLQGIGILSAPQDHVLRLATLTKNAGLDGVVCSAQEASLLKQHLGREFKLVTPGIRPARRIMTPAQAIASGSDYLVIGRPITQAAHPEVVLEEINSSL
3UWQ_5_k12
0
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s40
A3D8P6
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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6ZVG_1_k12
1
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679
Q01063
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3SL6_2_k12
0
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679
Q9X192
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4DUX_1_k12
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5232593
O08342
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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4KNL_2_k12
0
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12000813
Q8IU60
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6XT1_4_k12
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62551
Q95M18
[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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5D7N_4_k12
0
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168355729
O60885
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Cn1cc(-c2ccc(C(=O)Nc3ccccc3N)cc2)c2cc[nH]c2c1=O
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8P9I_2_k12
1
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s687
Q04957
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NC1=CCN([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)C(=O)N1
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4E0D_4_k12
2
-6.1
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439357
P48981
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6IK5_2_k12
2
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679
P00491
[OH0][=S@@][Branch1][C][CH3][CH3]
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6B71_1_k12
0
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Q9JHK4
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8BUL_1_k12
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25113134
Q6GJI9
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2CCJ_2_k12
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753
Q9Y253
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5KFG_2_k12
0
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G5EBR3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MFLAQEIIRKKRDGHALSDEEIRFFINGIRDNTISEGQIAALAMTIFFHDMTMPERVSLTMAMRDSGTVLDWKSLNLNGPIVDKHSTGGVGDVTSLMLGPMVAACGGYVPMISGRGLGHTGGTLDKLEAIPGFDIFPDDNRFREIIQDVGVAIIGQTSSLAPADKRFYATRDITATVDSIPLITGSILAKKLAEGLDALVMDVKVGSGAFMPTYELSEALAEAIVGVANGAGVRTTALLTDMNQVLASSAGNAVEVREAVQFLTGEYRNPRLFDVTMALCVEMLISGQLAKDDAEARAKLQAVLDNGKAAEVFGRMVAAQ...
4YEK_2_k12
0
-4
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753
P11838
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5HCO_4_k12
0
-2.4
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753
Q8BHN3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PPYPASPQVPLVEDHFGEKVSDPWRWLEADVRTDAKVAAWVQAQSAYTAAYLKQLPERAALEKRMKALIDYERFGLPQRRGASVFYSWNSGLMNQSQLLVRPADAPVGTKGRVLLDPNTWATALDAWAASDDGRLLAYSVQDGGSDWRTVKFVGVADGKPLADELKWVKFSGLAWLGNDALLYSRFAEPLNYNQTVWLHRLGTPQSADQPVFATPELPKRGHGASVSSDGRWVVITSSEGTDPVNTVHVARVTNGKIGPVTALIPDLKAQWDFVDGVGDQLWFVSGDGAPLKKIVRVDLSGSTPRFDTVVPESKDNLESV...
1YR2_1_k12
0
-3.3
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s849
Q09472
[CH1][CH0][=Branch2][Ring1][Ring2][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][NH0][Ring1][N][H][CH2][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][CH2][CH2][Ring2][Ring1][Branch1]
CCC(=O)N1CCC2NNC(c3ccccc3)=C2C1
SdMdRdKfKlIpFdKqPlElEvLlRlQvAlLcMvPvTlLlEvAlLlYvRpQdDpPpElSqLvPvFqRaQdPwVdDdPcQvLvLvGvInPvDcYlFcDvIqVlKvNdPtMaDgLsSvTvIlKvRvKcLsDvTvGsQvYdQrEdPnWvQvYsVvDvDrVlWvLsMnFlNvNsAqWcLrYpNdRdKcTpSdRpVnYnKvFsCsSvKvLsAvEvVsFsEvQvEvIvDpPvVsMvQvSvLvGd
SMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
5TB6_1_k12
1
-7.8
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14389436
P00396
[C@@H1][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][P@@][=Branch1][C][=OH0][Bra...
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
3ASO_5_k12
2
-6.3
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57889181
O75469
[CH0][Branch2][Ring1][S][NH0][CH2][CH2][C@@][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][Branch1][Ring1][OH0][H][C@][Branch1][C][CH3][Branch1][C][CH3][CH2][Ring1][P][=Branch1][C][=OH0][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][CH...
CC(C)[C@@H](NC(=O)CC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
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4NY9_2_k12
1
-9.2
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51604979
P32357
[NH0][Branch1][=C][CH0][=Branch1][C][=OH0][CH2][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][Branch1][C][H][CH2][CH2][N@+1][Branch1][C][H][Branch1][C][H][H]
[NH3+]CCNC(=O)CC1CCCCC1
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MNTVPFTSAPIEVTIGIDQYSFNVKENQPFHGIKDIPIGHVHVIHFQHADNSSMRYGYWFDCRMGNFYIQYDPKDGLYKMMEERDGAKFENIVHNFKERQMMVSYPKIDEDDTWYNLTEFVQMDKIRKIVRKDENQFSYVDSSMTTVQENELSDPAHSLNYTVINFKSREAIRPGHEMEDFLDKSYYLNTVMLQGIFKNSSNYFGELQFAFLNAMFFGNYGSSLQWHAMIELICSSATVPKHMLDKLDEILYYQIKTLPEQYSDILLNERVWNICLYSSFQKNSLHNTEKIMENKYPELL
7FON_1_k12
0
-4.4
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s184
D4Z2G1
[CH3][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C]
CN1CNC2=C(N)NCNC21
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GPHMATGQDRVVALVDMDCFFVQVEQRQNPHLRNKPCAVVQYKSWKGGGIIAVSYEARAFGVTRSMWADDAKKLCPDLLLAQVRESRGKANLTKYREASVEVMEIMSRFAVIERAAIDEAYVDLTSAVQERLQKLQGQPISADLLPSTYIEGLPQGPVQKEGMRKQGLFQWLDSLQIDNLTSPDLQLTVGAVIVEEMRAAIERETGFQCSAGISHNKVLAKLACGLNKPNRQTLVSHGSVPQLFSQMPIRKIRSLGGKLGASVIEILGIEYMGELTQFTESQLQSHFGEKNGSWLYAMCRGIEHDPVKPRQLPKTIGCSK...
7M7Q_1_k12
0
-3.9
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753
Q57913
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
4I4T_2_k12
0
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s720
P09467
[C@H1][Branch2][Ring1][Branch1][CH0][=CH1][NH0][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=C][Ring1][=Branch1][CH2][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][=N][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Ring1][Branch2][OH0][H][OH0][Ring2][Ring1][=N]
CCCCCn1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)c2ccccc21
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ISGSCKGRCFELQEAGPPDCRCDNLCKSYTSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLARGDCCTNYQVVCKGESHWVDDDCEEIKAAECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHSPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVKAGTFFWSVVIPHERRILTILQWLTLPDHERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKIVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTEFLS...
8C3O_2_k12
1
-10.3
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6420160
Q06124
[CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH1][NH0][Branch1][S][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][C][CH2][CH0][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][SH0][CH1][=CH1][Ring1][=Branch2]
Cc1cn(C[C@H](N)C(=O)O)c(=O)n(Cc2ccsc2C(=O)O)c1=O
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RTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGN
2F34_2_k12
1
-7.6
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444205
P10533
[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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5VVX_1_k12
2
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444205
P42330
[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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8UKW_1_k12
0
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753
P22891
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MIKKAVLPVAGLGTRFLPASKSIPKEMVTVVDRPAIEYVVREAVEAGIEQIILVTHSSKASIENYFDRNFELETTLEQKKKFDLLAEITQIVPEHVSVISVRQPQPLGLGHAVLCAKSVVGEDDFAVLLPDVLVKDGSGQNDLSRMISRYNSSQAAQIMVEAVPDHLVDQYGIVDVAQSPNEGESIAMQGIVEKPPVGAAPSNLSVVGRYVLPAKIMQLLENTPKGAGNEIQLTDAIAMLQDTDTVEAYRMQGQTFDCGSKLGYLKAVLHYGLEHPKLGMEFKQLILELK
6IKZ_2_k12
0
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s264
Q9KWS3
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Cc1cc2c([nH]c1=O)C(N[C@@H]1CCNC[C@H]1OCC1CCS(=O)(=O)CC1)NC=C2
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SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR
5A82_1_k12
1
-8.4
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s496
Q8IX03
[C@H1][Branch2][Ring1][P][OH0][P@][=Branch1][C][=OH0][Branch2][Ring1][#Branch1][OH0][CH2][C@H1][Branch1][=Branch2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][O][OH0][P@@][=Branch1][C][=O...
CCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCC
SdGdAfTkRkIwQkIwAkLwKwYaDdEqKvNqKqQkFiAkIiLwItIfQkLiSaNqLvSvAvLlLdQpQdQaDfQfKwVkNkIkRwVkAaVkLpPpCdSdEpSpTwTdCgLiFdRmTfRdPiLdDgAdSdDnTiLdVtFgNgEdVmFdWmVgShMhShYpPvArLqHlQvKiTkLmRwVmDfVmCwTtTdDdRpSvHrLdEtErCgLrGwGtAdQiIgSrLrAnEpVhAdRhSpGtEdRmSdTmRdWmYdNtLiLdSd
SGATRIQIALKYDEKNKQFAILIIQLSNLSALLQQQDQKVNIRVAVLPCSESTTCLFRTRPLDASDTLVFNEVFWVSMSYPALHQKTLRVDVCTTDRSHLEECLGGAQISLAEVARSGERSTRWYNLLS
6FJD_2_k12
0
-4.5
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2810167
P07834
[CH1][=CH1][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch2][Ring1][#Branch1][CH0][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH0][=CH0][Ring1][#Branch2][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Ring2][Ring1][Branch2][CH1][=CH1][Ring2][Ring1][N]
O=C(O)c1ccc2ccccc2c1-c1c(C(=O)O)ccc2ccccc12
NdLpKdRdDdLdIlTvSpLdPdFlEvIvSnLlKvIvFvNlYvLdQdFvEvDvIvIvNvSqLcGvVpSdQpNvWsNvKvIsIqRlKvSdTlSvLsWlKvKvLnLcIvSvEvNpFvVdSdPpKvGgFvNvSvLvNqLvKvLqScQvKvYpPvKpLdSdQsQsDvRsLsRvLvSvFnLvEqNqIvFlIlLlKvNlWlYqNaPlKpFrVfPwQdRkTdTwLaRaGdHdMpTaSfVaIwTqCdLwQdFdEdDdNqYwViIwTtGwAfDfDvKqMwIiRwViYaDgSqIpNvKgKgFtLqLdQiLeShGdHgDpGgGgVwWqAdLk...
NLKRDLITSLPFEISLKIFNYLQFEDIINSLGVSQNWNKIIRKSTSLWKKLLISENFVSPKGFNSLNLKLSQKYPKLSQQDRLRLSFLENIFILKNWYNPKFVPQRTTLRGHMTSVITCLQFEDNYVITGADDKMIRVYDSINKKFLLQLSGHDGGVWALKYAHGGILVSGSTDRTVRVWDIKKGCCTHVFEGHNSTVRCLDIVEYKNIKYIVTGSRDNTLHVWKLPKEYPLVFHTPEENPYFVGVLRGHMASVRTVSGHGNIVVSGSYDNTLIVWDVAQMKCLYILSGHTDRIYSTIYDHERKRCISASMDTTIRIWDL...
3MKS_2_k12
1
-8.7
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4KEU_1_k12
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7S43_2_k12
1
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174
P33981
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4BI0_2_k12
0
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5232593
778331
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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6IZK_1_k12
0
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679
P11309
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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2XIY_1_k12
0
-2
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5494385
P22411
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NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@H](N)Cc1ccccc1F
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2BUC_2_k12
1
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5288834
P0DTC1
[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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1KBI_1_k12
0
-3.1
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19598174
Q55480
[CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][Ring2][H]
NC1NC(N)NC(c2ccccc2)N1
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MTRFDVLTVGNAIVDIISRCNDQFLIDNQITKAAMNLIDAERAELLYSRMGPALEASGGSAGNTAAGVANLGGKAAYFGNVAADQLGDIFTHDIRAQGVHYQTKPKGAFPPTARSMIFVTEDGERSMNTYLGACVELGPEDVEADVVADAKVTYFEGYLWDPPRAKEAILDCARIAHQHGREMSMTLSDSFCVDRYRGEFLDLMRSGKVDIVFANRQEALSLYQTDDFEEALNRIAADCKIAAVTMSENGAVILKGRERYYVNAIRIREVVDTTGAGDLFASGFLYGYTQGRSLEDCGKLGCLAAGIVIQQIGPRPMTSL...
4KBE_2_k12
2
-6.8
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8ECP_1_k12
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8200
196852
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7KYR_2_k12
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P03367
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2F8G_2_k12
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s626
P78356
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3MG2_1_k12
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753
P08709
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DE8_1_k12
0
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753
Q9JZ55
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OCC(O)CO
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AAPANAVTADDPTAIALKYNQDATKSERVAAARPGLPPEEQHCANCQFMQANVGEGDWKGCQLFPGKLINVNGWCASWTLKAG
5WQQ_1_k12
0
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s645
Q15303
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CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1Nc2c(cccc2-c2ccccc2)S1)C1CCCCC1
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3GTA_1_k12
1
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s484
P07949
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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4XJE_2_k12
1
-7.5
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284
B7NH49
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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6Z9H_2_k12
0
-2.2
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753
P0A1F6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5WER_1_k12
0
-3.1
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6167
P58154
[CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][=CH0][Ring1][N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][#Branch2][C@@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][CH2][CH2][Ring2][Ring1]...
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
8CLH_3_k12
1
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16402
Q59140
[CH2][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCCCN
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MACTIQKAEALDGAHLMQILWYDEEESLYPAVWLRDNCPCSDCYLDSAKARKLLVEALDVNIGIKGLIFDRKKVYITWPDEHYSEFQADWLKKRCFSKQARAKLQRELFFPECQYWGSELQLPTLDFEDVLRYDEHAYKWLSTLKKVGIVRLTGASDKPGEVSKLGKRMGFLYLTFYGHTWQVQDKIDANNVAYTTGKLSFHTDYPALHHPPGVQLLHCIKQTVTGGDSEIVDGFNVCQKLKKNNPQAFQILSSTFVDFTDIGVDYCDFSVQSKHKIIELDDKGQVVRINFNNATRDTIFDVPVERVQPFYAALKEFVDL...
4C5W_2_k12
0
-3
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5288834
Q8ZNT7
[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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GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKG...
5N1E_3_k12
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444205
P0A988
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7K8M_1_k12
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s704
A0A2N6JFX7
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O=C1NC(O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1O
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753
Q08210
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPHMATGQDRVVALVDMDCFFVQVEQRQNPHLRNKPCAVVQYKSWKGGGIIAVSYEARAFGVTRSMWADDAKKLCPDLLLAQVRESRGKANLTKYREASVEVMEIMSRFAVIERASIDEAYVDLTSAVQERLQKLQGQPISADLLPSTYIEGLPQGPTVQKEGMRKQGLFQWLDSLQIDNLTSPDLQLTVGAVIVEEMRAAIERETGFQCSAGISHNKVLAKLACGLNKPNRQTLVSHGSVPQLFSQMPIRKIRSLGGKLGASVIEILGIEYMGELTQFTESQLQSHFGEKNGSWLYAMCRGIEHDPVKPRQLPKTIGCS...
7U7F_1_k12
0
-2.7
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s746
P03372
[NH0][Branch1][C][H][CH2][NH0][CH0][=Branch1][#Branch2][=CH1][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][NH0][Ring1][O][H]
C1=CN2CNNC2=CN1
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MGPGFDFAQAIMKKNTVIARTEKGEFTMLGVYDRVAVIPTHASVGEIIYINDVETRVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRCEDDYNDAVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAGQCGGVVTTTGKVIGIHVGGNGAQGFAAMLLHSYFTD
7GO2_1_k12
0
-3.9
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8117
P79800
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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YFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEYFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGHSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAK...
5OCT_1_k12
0
-4
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8117
P56601
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
LdRdYvPvPdEpMlPpGqAfEdVwKdVfYlKdKqVpDpNnVdDgLkKiLkYgIkYaKaPaApDpWdKdPqAqDaRaRaSaAeIeVeFeFeFeGdGdGpWlQaSdGgSyPlAvQqFcRsPvQvCqEvYvFvAnGpRqGgMyVtAyMiAyAiDdYaRhVgGcSnRpHrNvVdKaVqAlDrCrVlAlDrAlKlSsAvIlRqWsVcRlQvHcAvArErLsGsVhDnPnQlKrIyVeAySeGyGaSaAsGrGlHlLsAsAlCcTlVfMfVaPdDnLpEdAdPpEpEdDpHpTvIgSgSsQhAhNqAeAyIeLyFeNpPyVqLaIa...
LRYPPEMPGAEVKVYKKVDNVDLKLYIYKPADWKPADRRSAIVFFFGGGWQSGSPAQFRPQCEYFAGRGMVAMAADYRVGSRHNVKVADCVADAKSAIRWVRQHAAELGVDPQKIVASGGSAGGHLAACTVMVPDLEAPEEDHTISSQANAAILFNPVLILSREGLRQDWEERLRERLGTEPKAVSPYHHIRAGLPPMIIFHGTADNTVPFETIRLFAEAMKKAGNRCELVPFEGAAHGFFNFGRGDNLAYQKTLELADEFLVEIGFLAPKG
5AOA_3_k12
0
-3.5
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174
B6JNP2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdGdPdVfWdRpKdHqYeIfTeYeReIeNpNdYdTfPpDlMdNdRdEvDlVvDvYvAlIqRvKvAlFvQvVqWlSvNvVlTfPvLhKdFySdKyIdNdTdGdMdAgDqIeLyVeVeFeAdRaGaAdHdGpDdDpHdAgFdDdGaKeGdGdIdLaAwHaAaFaGePgGdSpGdIsGqGlDyAiHyFgDyEsDnEwFrWeTdTcHaSdGpGtTaNdLsFnLlTvAnVnHqErInGcHrSsLgGpLdGaHaSdSpDdPpKlAaVsMrFhPpTdYdKdYhVdDdIpNvTvFdRhLhSdApDvDsIsRcGrIsQvSvLvYgGd
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
5I0L_4_k12
0
-2.4
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[0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
174
Q06187
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdLfGlYdGdSdWqEqIaDdPcKvDqLwTdFfLdKaEwLpGaTaGdQqFqGgVtVkKtYwGiKdWgRnGpQdYaDiVkAiIkKhMfIgKhEpGpSfMwSpEpDvEvFvIvEvEcAvKvVvMlMsNpLdSdHdEpKqLaVwQhLwYgGhVkChTvKpQdRpPgIiFiItIiTtEhYdMaApNqGaCfLqLlNvYvLlRqEpMcRvHvRvFdQdTvQlQlLlLlEqMqClKlDsVaClEvAqMlElYsLcEvSvKvQqFfLaHqRqDdLdAaArRrNqCwLgVhNhDpQvGrVrViKhVgSyDnFrGpLrSvRvYtVgLpDp...
GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
8EJB_2_k12
0
-2.5
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s71
Q8DIF8
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CC(C)N1C2=C(CN[C@@H](Oc3c(F)cccc3F)N2)N[C@H]1Nc1ccccc1F
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2GTN_1_k12
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