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
s48
P9WGV3
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
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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HMMKKTALITGFTGQVGSQMADFLLENTDYDVIGMMRWQEPMDNIYHLSDRINKKDRISIFYADLNDYSSLQKLFESQRPDVIFHLAAQSYPKTSFDIPIETLQTNIIGTANILENIRILKAKEGYDPVVHICSSSEVYGKAKVGVKLNEETAFHGASPYSISKIGTDYLGKFYGEAYNIRTFVTRMGTHSGPRRSDVFFESTVAKQIALIEAGYQEPVIKVGNLSSVRTFQDCRDAIRAYYLLSLESEKGNIPCGEAFNIAGEEAFKLPEVIDILLNFSDMGRGIEVRQVEDRMRPIDADYQMFDNSKIKSFIDWKAEI...
7US5_2_k12
1
-12.2
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176
Q6P9V9
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5M45_2_k12
0
-2
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174
P20171
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4IBQ_1_k12
0
-2.8
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753
P45073
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5G6H_1_k12
0
-2.6
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s547
Q8ZKF6
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CCCO[P@@](=O)(O)OC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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1PG4_3_k12
1
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174
P31224
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ZOB_10_k12
0
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A8AWU7
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Q97U28
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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RPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQS...
5R9X_1_k12
0
-2
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439554
Q57834
[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][C][CH3][OH0][Ring1][#C]
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
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IENSAIALSGIVSVANNADNRLEVFGVSTDSAVWHNWQTAPLPNSSWAGWNKFNGVVTSKPAVHRNSDGRLEVFVRGTDNALWHNWQTAADTNTWSSWQPLYGGITSNPEVCLNSDGRLEVFVRGSDNALWHIWQTAAHTNSWSNWKSLGGTLTSNPAAHLNADGRIEVFARGADNALWHIWQTAAHTDQWSNWQSLKSVITSDPVVINNCDGRLEVFARGADSTLRHISQIGSDSVSWSNWQCLDGVITSAPAAVKNISGQLEVFARGADNTLWRTWQTSHNGPWSNWSSFTGIIASAPTVAKNSDGRIEVFVLGLDKA...
7B7F_2_k12
0
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46153
Q5SID2
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][OH0][CH0][=Branch1][C][=OH0][CH1][=CH1][CH0][Ring1][#Branch1][=CH1][Ring1][=C]
Nc1ccc2oc(=O)ccc2c1
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4YRQ_4_k12
2
-6.4
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444655
P9WGM1
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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KAPTAEELAAAGLTLTIDGEVARITLSRPHRRNAMTGRMWTELARIGHTLPQAVRIVVITGEGPTFSSGIDLDMFQAGKVDGEPTPFTLLAAALDQVIASYQEGFLWLRRADIVSIAAVRGHAIGAGFQLALSCDIRILSDTAQLAMKEPALGLVPDLTGTQPLVELVGVNRAIELCLTARTIDAAEAAQLRLAERVVADAELDAAVDALVAQLLAVPAAAARATKELLLQAGRNDLATQARVERTAQLARLAEL
4OMR_2_k12
2
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s95
P30376
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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TGPMRVFAIGNPILDLVAEVPSSFLDEFFLKRGDATLATPEQMRIYSTLDQFNPTSLPGGSALNSVRVVQKLLRKPGSAGYMGAIGDDPRGQVLKELCDKEGLATRFMVAPGQSTGVCAVLINEKERTLCTHLGACGSFRLPEDWTTFASGALIFYATAYTLTATPKNAFEVAGYAHGIPNAIFTLNLSAPFCVELYKDAMQSLLLHTNILFGNEEEFAHLAKVHNLVTANKEHAVEVCTGALRLLTAGQNTGATKLVVMTRGHNPVIAAEQTADGTVVVHEVGVPVVAAEKIVDTNGAGDAFVGGFLYALSQGKTVKQC...
1DGM_1_k12
1
-7.3
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753
Q96IY4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7QK9_4_k12
0
-3.8
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753
P45024
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SALRVGTDGIYPPHSFHAQDGRGELTGFDIDLIKEVAHRLNLKVEFFETAVSGLITGLDTNRYDVLVNVAITPERQKKYDFSIPYIAHRVLLVVRSDQQDIRSFKDLTDKTVAQILGTDLSRFAKELKSHLVFSHNFEQSLQLLLSKRTDATMIPDIPFFNFLERRPHDGNLFKIADRMKDNSAVAFMMRKGNNKLTRSINEILCAIHLDGTYKKIFDRYFDKNIISSVPGCSSSALRVGTDGIYPPHSFHAQDGRGELTGFDIDLIKEVAHRLNLKVEFFETAVSGLITGLDTNRYDVLVNVAITPERQKKYDFSIPYI...
6A80_2_k12
0
-3.4
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447904
P16442
[CH2][Branch1][=N][CH2][CH2][C@@H1][Branch1][Ring1][CH1][=OH0][NH0][Branch1][C][H][H][NH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][H]
NC(=[NH2+])NCCC[C@H](N)C=O
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1DX5_1_k12
2
-5.2
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753
B8M9J8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdSqClSpEvYpCdSpNdRgChPcSvClDpGdQdTdQpTvQsYsTvLcCcCcIpNvIpCvCpPd
DSCSEYCSNRCPSCDGQTQTQYTLCCINICCP
5NGN_3_k12
0
-3
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449005
P00415
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7XMA_4_k12
2
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439352
P0A741
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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4PYD_2_k12
0
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444205
P02699
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2X72_7_k12
0
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753
P08168
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6K0Z_1_k12
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53997070
Q99835
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH3]
CCCC=CCCCCCCCC(=O)O
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4JKV_3_k12
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90655273
P0DTD1
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OS(O)(O)CCN1CCOCC1
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7R1U_3_k12
0
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3CV7_1_k12
2
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679
P00918
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5SZ1_1_k12
0
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356
Q8TDS4
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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7ZLY_2_k12
0
-4.4
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444205
P12821
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4UFA_4_k12
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4DI0_1_k12
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445318
P11838
[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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GLTTLFWLGAIGMLVGTLAFAWAGRDAGSGERRYYVTLVGISGIAAVAYVVMALGVGWVPVAERTVFAPRYIDWILTTPLIVYFLGLLAGLDSREFGIVITLNTVVMLAGFAGAMVPGIERYALFGMGAVAFLGLVYYLVGPMTESASQRSSGIKSLYVRLRNLTVILWAIYPFIWLLGPPGVALLTPTVDVALIVYLDLVTKVGFGFIALDAAATLRAE
2F93_1_k12
2
-6.8
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s756
P03369
[CH3][CH0][=CH0][Branch2][Ring1][=Branch1][CH2][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][SH0][CH2][NH0][Ring2][Ring1][C][CH2][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][C][CH3][NH0][Branch1][C][H][CH2][Ring1...
CC1=C(CCO[P@](=O)(O)OP(=O)(O)O)SCN1CC1=C(N)NC(C)NC1
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AMITGGELVVRTLIKAGVEHLFGLHGAHIDTIFQACLDHDVPIIDTRHEAAAGHAAEGYARAGAKLGVALVTAGGGFTNAVTPIANAWLDRTPVLFLTGSGALRDDETNTLQAGIDQVAMAAPITKWAHRVMATEHIPRLVMQAIRAALSAPRGPVLLDLPWDILMNQIDEDSVIIPDLVLSAHGARPDPADLDQALALLRKAERPVIVLGSEASRTARKTALSAFVAATGVPVFADYEGLSMLSGLPDAMRGGLVQNLYSFAKADAAPDLVLMLGARFGLNTGHGSGQLIPHSAQVIQVDPDACELGRLQGIALGIVAD...
2UZ1_1_k12
1
-11.6
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174
Q04771
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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APSYRVRRADISGHGEEAVVNAANAKGTVSDGVCRAVAKKWPSSFKGAATPVGTAKMIRADGMTVIHAVGPNFSTVTEAEGDRELAAAYRAVASIISTNNIKSVAVPLLSTGTFSGGKDRVMQSLNHLFTALDATDADVVIYCRDKNWEKKIQEAIDRR
6R0P_2_k12
0
-2
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s141
B0V8G0
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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SLEKRWSLEGTTALVTGGTKGIGHAIVEELVGFGARVYTCSRNEAELRKCLQEWENLKYDVTGSVCDVSSRTEREKLAEEVSSVFNGKLNILINNAGGYVNKPIDGFTAEDFSFLVAVNLESAFHLCQLAHPMLKASGTGSIVHISSCCAQIAIPGHSIYSSTKGAINQLTRNLACEWAKDNIRTNSIAPGAIRTPGTDREVSRVPFGRIGEPEEVASLAAFLCMPSASYITGQVICVDGGRTING
5FEU_1_k12
1
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s966
P0A094
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NC(=O)C1=CC=CN([C@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C1
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1MJT_1_k12
1
-7.3
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s388
P00760
[CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][=C][CH2][NH0][Branch1][C][H][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring2][Ring1][=Branch1]
NC(=[NH2+])c1ccc(CNOCC(=O)O)cc1
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3A8D_2_k12
2
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6581
Q05769
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH1][=CH2][OH0][H]
C=CC(=O)O
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5JVZ_3_k12
0
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679
Q8IU60
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7G10_2_k12
0
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679
P27598
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8R49_2_k12
0
-1.9
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174
A0A7U9P668
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8BYU_2_k12
0
-3.4
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131411
Q91MA7
[CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][CH3][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][BrH0][=CH1][CH0][=CH0][Ring1][=N][CH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][=CH0][Branch1][O][CH2][SH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring2][Ring1][C][CH3]
CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
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PGATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGVHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEKGL...
5T6N_2_k12
1
-8.2
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1195
P55245
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8A7J_1_k12
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s710
P16893
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5EXX_1_k12
1
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753
P00519
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
CdPqLeMkVeKaVeLaDaAqVvRvGgSaPaApIaNqVwAkVkHwVkFfRfKqAdApDvDrTdWtEhPtFqAfSiGdKgThShErSrGrEmLdHpGdLgTdTdEqEvEsFdVdEwGgIkYmKkViEwIiDaTdKqScYvWcKvAvLvGvIdSgPaMpHdErHtAdEmVdViFdTgApNcDpSpGhPrRwRhYwTyIwAyAwMhLdSdPrYySdYiSdTiTdAiVdVtTgNd
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPMHEHAEVVFTANDSGPRRYTIAAMLSPYSYSTTAVVTN
3GPS_1_k12
0
-2.5
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s623
P00749
[NH0][Branch1][C][H][CH0][Branch1][P][CH0][=CH1][CH0][=CH0][Branch1][Ring2][OH0][Ring1][Branch1][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][FH0][=CH0][Branch1][#Branch2][NH0][CH2][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring2][Ring1][N][CH0][=Branch...
NC(=[NH2+])NC(=O)C1=C(N)NC(N2CCCCCC2)=C(c2cc3c(F)cccc3o2)N1
IdIaGdGfEdFfTdTfIlElNvQvPqWqFkAkAwIkYwRfRaHdRdGvGgSdViTaYtVqCeGiGwSgLaIaSdPqCfWkVtIkSfAfTlHvCsFcIvDvYpPvKdKqEqDrYmIkViYkLgGlRaSfRfLgNpSdNgTdQpGpEiMdKiFwEgVfEpNdLkIaLhHdKpDpYwSdAdDdTpLfAaHiHpNsDgImAiLmLtKgItRaShKpEvGgRgCtAdQdPdSdRsTsIhQdThIaAaLaPdSaMaYpNdDdPdQdFfGfTaSkCwEkIaTkGfFqGaKdEnQfSlTpDdYpLdYtPdEgQgLiKgMmTdViVwKt...
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT
5ZC5_1_k12
1
-10.3
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753
P31206
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdEvLvAvAvLvKvQvEvLvAvAvLvKvWvEvLvAvAvLvKvEvEvLvAvAvLvKvYpGd
GELAALKQELAALKWELAALKEELAALKYG
8BFE_4_k12
0
-2.3
[0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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90655273
Q6P9V9
[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
MdRwEaCeIaSeIeHaVkGaQqAqGsVlQvIlGvNvAlCqWvEvLqYvCcLvEvHqGvIaQaPlDlGqQaMhPpSpDdKpTdIaGqGdGdDdDaSlFqNvTnFqFwSgEhThGnAvGrKgHtVaPgRrAyVaFyVeDfLqEdPcTpVrIcDvEcVcRcTvGdTsYnRvQnLrFyHdPpElQrLyIyTyGhKhEdDhAqAlNqNfYlAlRcGqHaYfTvIpGlKvEvIcIlDvLsVvLvDvRsInRvKvLsAvDvQvCiTpGhLhQqGaFyLeVyFeHaSeFqGrGrGsTtGrSqGnFnTvSlLnLnMlEvRvLcScVvDv...
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5S5M_2_k12
0
-4.8
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439315
P11838
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O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
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HLLSAKATLPVYDRNNLAPRIVHLGFGAFHRAHQGVYADILATEHFSDWGYYEVNLIGGEQQIADLQQQDNLYTVAEMSADAWTARVVGVVKKALHVQIDGLETVLAAMCEPQIAIVSLTITEKGYFHSPATGQLMLDHPMVVADVQNPHQPKTATGVIVEALARRKAAGLPAFTVMSCDNMPENGHVMRDVVTSYAQAIDVKLAQWIEDNVTFPSTMVDRIVPAVTEDTLAKIEQLTGVRDAAGVACEPFRQWVIEDNFVAGRPEWEKAGAELVSDVLPYEEMKLRMLNGSHSFLAYLGYLAGYQHINDCMEDEHYRHA...
4IM7_2_k12
2
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284
Q8P9V9
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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5IMV_1_k12
0
-1.1
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s904
P29274
[CH1][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH1][NH0][Branch1][=C][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][=Branch1][H][NH0][Branch1][C][H][CH1][Branch1][Branch2][CH0][=CH1][CH1][=CH1][O...
NC1NC(NCCc2ccc(O)cc2)NC2NC(c3ccco3)NN12
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3VG9_3_k12
1
-9.1
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679
Q45072
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GDO_1_k12
0
-1.8
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444205
O94923
[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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1UC0_3_k12
2
-5.6
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176
P21189
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2BB0_1_k12
0
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174
O52547
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8BTM_1_k12
0
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174
P63018
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5M3A_1_k12
0
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176
Q89VT8
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4H2U_2_k12
0
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445318
P69052
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OCCO
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4C4O_1_k12
0
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176
O60885
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4FU9_2_k12
0
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447053
P22557
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5K70_2_k12
0
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s658
Q06528
[ClH0][CH0][=CH0][Branch2][Ring1][Branch2][CH0][=CH0][Branch1][C][FH0][CH1][=CH0][Branch1][#Branch2][OH0][CH2][CH2][CH2][NH0][Branch1][C][H][CH3][CH1][=CH0][Ring1][=C][FH0][CH1][Branch1][P][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][CH1][Branch1][=Branch1][NH0][Ring2][R...
CNCCCOc1cc(F)c(C2=C(Cl)NC3NCNN3C2N[C@@H](C)C(F)(F)F)c(F)c1
MdRaEaCeIeSeIeHaVkGaQlAqGsVlQlIlGvNvAlCqWvEvLqYvCcLvElHqGvIaQaPlDlGaQaMrPvSvDdKpTdIaGqGaGdDdDaSlFlNvTsFqFwSgEhThGnAvGrKgHtVaPgRsAyVaFyVeDfLaEdPcTvVrIvDvEcVcRcTvGdTsYnRnQnLrFyHdPpElQsLyIyTyGhKhEdDhAqAqNqNaYlAlRcGqHaYpTvIsGvKvEvIcIqDvLsVnLvDvRvInRvKvLsAvDvQpCdTpGhLhQqGeFyLeVyFeHaSeFqGgGgGnTnGrSqGnFnTvSlLnLnMlEvRvLcScVvDv...
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
7DP8_5_k12
1
-7.7
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174
P40805
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdGaSqVwRdVwVdRdGdRqGlLeLiReAtVeLrDeRpPvEvRqRlNsPeIdDdApGrLsLlTvSvLlAvRvAsLlDvQvAqElSvDpQqDsCrRaVaFyVeLySaSyTdGyEqDhFrCyAaGyThDrLpScEdPdLaPdDpGlArEfLpPsYlWlTvLvLlEvRcLqTlRqSpPlLhAqTyVeAyVwVfDaGhReAqTeAaGsGsVlGlLnArAlAsCgDpLaVyLfAaGaEqRhAyRkFyRwLyTcEqVvLlAlGvLaVdPsAqMsAsLqPvFsVqAcRvRfTqGpEdQvRcAsFvAvAsTnLvRvArEdEmFdDhAq...
PGSVRVVRGRGLLRAVLDRPERRNPIDAGLLTSLARALDQAESDQDCRVFVLSSTGEDFCAGTDLSEPLPDGAELPYWTLLERLTRSPLATVAVVDGRATAGGVGLAAACDLVLAGERARFRLTEVLAGLVPAMALPFVARRTGEQRAFAATLRAEEFDAGAAHRVGLADLAGPRAEDLLPPVLAGLGRTDRSTTAALKEYRARLFPRDARLGHDASRLLIERFAGTGQLLARLREAG
8AHQ_2_k12
0
-2.6
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679
O34453
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDcMqLaNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgArGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GFI_1_k12
0
-2
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753
Q6B0I6
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5DSO_2_k12
0
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311
P0DTC1
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5A3M_4_k12
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2360625
Q7JYX0
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7DAX_1_k12
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444205
P23677
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6AOQ_2_k12
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s171
B1JQ60
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5GM2_2_k12
1
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s1139
Q3KHX7
[OH0][C@][Branch1][Ring2][CH2][OH0][H][Branch1][#C][CH2][OH0][CH0][=Branch1][C][=OH0][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][CH0][=Branch2][Ring1][C][=CH1][CH2][C@H1][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][Ring2][Ring1][O][=OH0]
CC(C)CC(CC=C1C[C@@](CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
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HRFKVYNYMSPTFCDHCGSLLWGLVKQGLKCEDCGMNVHHKCREKVANLC
7LEO_1_k12
2
-5.7
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8117
P00760
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7VF7_1_k12
0
-3.4
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21307
Q9YHT2
[CH0][=Branch1][C][=OH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH0][Branch1][C][CH3][OH0][CH2][CH2][SH0][Ring1][#Branch1]
CC1=C(C(=O)Nc2ccccc2)SCCO1
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2FBW_2_k12
2
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753
P54764
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4W4Z_2_k12
0
-2.6
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174
P27882
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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Q9I0I4
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6FU4_1_k12
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s572
P26789
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1NKZ_1_k12
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s492
P35817
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8BDO_1_k12
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447315
829730
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5KW4_1_k12
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753
Q4D3W2
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4FIK_2_k12
0
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71113
P63786
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2CJP_1_k12
2
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753
Q9KNX6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4ODO_1_k12
0
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753
O15865
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4MVF_1_k12
0
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s194
P80385
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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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4EAJ_1_k12
1
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753
P54191
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4PPD_1_k12
0
-2.7
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107883
P50120
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CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
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2XXY_1_k12
1
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s667
P00760
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O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
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8U1W_2_k12
1
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178
P07550
[NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][Branch1][C][H][H]
CC(N)=O
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5X7D_5_k12
0
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221493
P12689
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2DYR_1_k12
1
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78058
P60026
[CH2][Branch1][#Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCOCCO
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2FHJ_4_k12
2
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280
Q57IS0
[CH0][=Branch1][C][=OH0][=OH0]
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7C0L_3_k12
0
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s223
P80457
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3BDJ_2_k12
1
-12.8
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8058
B0YN54
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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6LM0_2_k12
0
-4.1
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4369116
P13750
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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3N6A_3_k12
1
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52946595
P09147
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CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1
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8HFV_1_k12
1
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445184
P0ABN4
[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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8OK4_3_k12
0
-3.9
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s646
P00734
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=N][NH0][Branch1][C][H][CH2][CH2][SH0][...
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
TdVkTdIkKdPfIdRdAlEvHqVlEvSlFvHlRvAlLqDqAqVvSlRcEvRvKpYkLdSqFhLnEgArPdPdLsEvAvVsRnAvFvVsLvDvMcIvEvNvDvHfPqQkFmVfAiIdAdDpGnDhVtIfGkWiCkDgIwRdRaQdDdRdAvTvRrArHlCeGtTeLiGdMmGdIgLhPvAvYpRpNpKpGcLvGcAvRvLrMvRvRvTsLvDvAsAsHvEvFvGpLrHfRkIyEkLySkVtHwApDpNpAvRrAvIvAvLsYcEvKvIsGpFwAaHwEdGdRkAaRwDqApVdSdIgDpGvHdYgItDiSiLtNmMtAmId...
TVTIKPIRAEHVESFHRALDAVSRERKYLSFLEAPPLEAVRAFVLDMIENDHPQFVAIADGDVIGWCDIRRQDRATRAHCGTLGMGILPAYRNKGLGARLMRRTLDAAHEFGLHRIELSVHADNARAIALYEKIGFAHEGRARDAVSIDGHYIDSLNMAIIFGDTVTIKPIRAEHVESFHRALDAVSRERKYLSFLEAPPLEAVRAFVLDMIENDHPQFVAIADGDVIGWCDIRRQDRATRAHCGTLGMGILPAYRNKGLGARLMRRTLDAAHEFGLHRIELSVHADNARAIALYEKIGFAHEGRARDAVSIDGHYIDSL...
2GE3_1_k12
1
-9
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s241
P00760
[NH0][Branch1][C][H][Branch2][Ring1][N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][CH1][=CH1][Ring1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][CH1][...
NC(=[NH2+])c1ccc(NNNc2ccc(C(N)=[NH2+])cc2)cc1
IdVaGqGfYaTfCcGpAqNlTvVqPqYqQwVkSfLkNdSqGpYhHgFfCeGiGwSgLaIaNfSqQfWkVtVkSfAfAlHvCpYdKdSpGwIiQwViRwLtGsEdDfNqIqNvVdVcEpGdNrEiQdFiIfStAfSpKdSkIaVqHpPpSpYqNdSvNvTlLrNaNsDgImMmLmItKtLtKpSdAgAhSdLdNdSsRsVhAhSgIfShLaPdTlSaCfAdSdAfGfTfQkCwLkIqSkGfWqGaNaThKdSlSpGdTgSdYgPdDrVgLmKtCiLdKiAwPtIwLhShDvSvSlCqKcSvAlYpPpGpQrIdTdSpNqMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3GY8_2_k12
1
-8.6
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s711
P04278
[C@@H1][Branch2][Ring1][=Branch2][NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][OH0][CH2][C@@H1][C@@H1][CH2][CH2][C@@H1][Branch1][Ring2][CH2][Ring1][Branch1][CH2][Ring1][#Branch1][H][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][C@@H1][Branch1][#C][CH2][C@H...
CC(C)C[C@@H](NC(=O)OC[C@H]1C[C@H]2CC[C@@H]1C2)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
FdRdKfMdAaFpPdScGvKlVqElGlCfMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRqHcVnIlCdTdSpEvDcMqLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNrFmLwViQdAdGdNpVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKmLtKgVtDpTgAtNrPpKsThPfKaYeKeFfVdRaIdQdPaGlQdTkFwSkVwLqAfCdYaNnGrShPtSdGdViYgQmCwAgMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIdDdYdDrCyVtSyFtChYwMt...
FRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQ
7LKS_3_k12
1
-7.9
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8117
P29274
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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