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
12842
O95393
[CH1][=CH0][Branch1][#Branch2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH0][Ring1][=N][OH0][H]
Oc1cccc(Oc2ccccc2)c1
GdAdMdAaQaNeIaTeAaReIfGfEaPkLdVkLaKdCfKpGaAfPdKqKfPdPpQwRdLkEwWkKwLwNdTwGlRpTdEdAgWiKdViLaSdPqQvGgGdGdPpWcDvSqVaAwRhVqLdPrNrGrSiLiFmLgPhAgVdGaIqQrDrEfGgIkFmRkCmQwAtMqNhRpNvGgKdEiTdKmShNiYyRgVyRhVyYkQyIdPwGpKfPkEdIwVdDdSaAdSqEeLaTeAaGqVdPkNdKwVgGtTkCiVkStEwGfSiYpPpAaGfTdLkSwWkHdLkDpGpKhPtLdVdPdNpEpKqGfVkShVkKdEkQdTwRdRa...
GAMAQNITARIGEPLVLKCKGAPKKPPQRLEWKLNTGRTEAWKVLSPQGGGPWDSVARVLPNGSLFLPAVGIQDEGIFRCQAMNRNGKETKSNYRVRVYQIPGKPEIVDSASELTAGVPNKVGTCVSEGSYPAGTLSWHLDGKPLVPNEKGVSVKEQTRRHPETGLFTLQSELMVTPARGGDPRPTFSCSFSPGLAPIQPRVWEGAMAQNITARIGEPLVLKCKGAPKKPPQRLEWKLNTGRTEAWKVLSPQGGGPWDSVARVLPNGSLFLPAVGIQDEGIFRCQAMNRNGKETKSNYRVRVYQIPGKPEIVDSASELTA...
6XQ6_2_k12
2
-6.4
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s74
Q5FAC0
[CH1][=CH0][Branch1][=Branch1][C@H1][CH2][CH2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][NH0][Ring1][#Branch2][H][NH0][Branch1][C][H][CH1][=CH0][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][C@@][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
C[C@@H](NC(=O)c1c[nH]c2c1NC(C1CC1)=CN2)C(C)(C)O
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PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGS
4HVH_1_k12
1
-7.4
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2093
Q5XLE4
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH1][=CH1][CH0][=Branch1][Ring1][=CH1][CH3][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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QAGFDLLNDGRPETLWLGIGTLLMLIGTFYFIARGWGVTDKEAREYYAITILVPGIASAAYLAMFFGIGVTEVELASGTVLDIYYARYADWLFTTPLLLLDLALLAKVDRVTIGTLIGVDALMIVTGLIGALSKTPLARYTWWLFSTIAFLFVLYYLLTSLRSAAAKRSEEVRSTFNTLTALVAVLWTAYPILWIVGTEGAGVVGLGIETLAFMVLDVTAKVGFGFVLLRSRAI
3WQJ_4_k12
1
-10.6
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6971003
P10901
[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
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7XSH_3_k12
2
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444205
P15144
[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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4FYT_1_k12
0
-4.2
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s165
O75581
[C@@H1][Branch2][Ring1][=C][NH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][H][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][Branch2][Ring1][=N][NH0][Branch1][C...
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(F)cc1
SdGaFdRdKqMdAaFpPdScGpKlVqElGlCqMwVkQwVkTaCaGvThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDpMfLaNpPnNpYsEvDvLsLvIvRvKdSdNqHvNrFiLfViQgAaGvNnVhQtLwRgVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsTnPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMlRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIqDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTSGFRKMAFPSGKVEGC...
7MB1_1_k12
1
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P47929
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3RHG_2_k12
2
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5288845
B5BLW5
[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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3AIM_1_k12
0
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62551
Q5U780
[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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5CE5_3_k12
0
-4.3
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s708
P09467
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O=C(N[C@H]1NC=C(Br)S1)NS(=O)(=O)c1ccc(C2C=CON2)s1
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5Q02_1_k12
1
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8200
P14779
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5ELF_5_k12
0
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444205
P0DTC1
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5I75_2_k12
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s142
P80457
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3PGX_1_k12
1
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3776
Q08881
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
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3CRV_2_k12
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2093
P01859
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH1][=CH1][CH0][=Branch1][Ring1][=CH1][CH3][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
EdTaWqWlYdNdPpSfIaVdVdHdPpHlWqRrEpFdDdQaVdPdDlAvVvYlYqSvLlGlIvFlIlGqIvClGlIvIlGlClGvGlNlGvIlVlIlYvLlFlTvKpTpKpSvLnQpTfPlAlNcMvFlIvInNqLlAsFvSlDlFnTqFlSsLnVlNqGhFpPpLqMqTnIvScCsFnLvKlKhWrIdFpGhFdAvAsCqKlVvYsGqFlIsGnGqIlFsGlFlMlSnIlMlTsMlAlMvIsSlIvDlRlYcNqVqIaGlRdPdMpAvArSrKdKhMdShHnRvRvAsFvIvMsInIvFvVsWnLvWqSsVnLvWlAsIv...
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2Z73_3_k12
1
-12.2
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s777
P20871
[CH0][=CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Ring1][O][=OH0][NH0][Branch1][C][H][CH1][=CH1][NH0][Ring1][P][H]
NC1NC(=O)C2=C(NC=CN2)N1
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TPRNIAVLNFGTNDKKNCVTILETALYLTEKYLGKIINSSYIYETVPEYIIGEVTEGERDISWIGDLIPTVENSRYEESEDLIYECKELEVFLKNEKINESIIREVSVEDYENEARRIIKRNDEIMKKNLEQDKYYTSYFFNLTVVVRTFVEDPLAMLVILKYIEQIMKNRMIDIDILFFNNYTIFEKSISLKGEDIYKIITKYIHINHTSDQNRLDIIQNLGDKIEFLCIPHVYTKYRYSILLCLNDIIPEYKHSTFEEAIRSTYNSYVESFEEKYHINIRKNNKRLYVLKDKVSYLKERTHIVGILNVNYDSFSDGGL...
5Z79_1_k12
1
-7.2
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s579
Q13627
[C@@H1][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][Branch2][Ring1][#Branch1][CH2][CH0][=CH1][CH1][=CH0][CH0][=Branch1][#Branch2][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][CH2][OH0][Ring1][#Branch2][CH2][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][NH0][Branch1][C][H][H][H]
CC(C)C[C@@H](CNC(=O)CCCN)Cc1ccc2c(c1C(=O)O)OCO2
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SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDISSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDI
4CK3_2_k12
1
-7.2
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8117
O75844
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5SYT_4_k12
0
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64960
Q39547
[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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3H5C_2_k12
0
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6386
P0DJU1
[C@@][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
CC(C)(C)O
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VTGEEVLQNACAACHVQHEDGRWERIDAARKTPEGWDMTVTRMMRNHGVALEPEERAAIVRHLSDTRGLSLAETEERRYILEREPVAWDEGPDTSMTQTCGRCHSYARVALQRRTPEDWKHLVNFHLGQFPTLEYQALARDRDWWGIAQAEIIPFLARTYPLGEAPDAYADDASGAYVLAGRQPGRGDYTGRLVLKKAGEDYEVTMTLDFADGSRSFSGTGRILGAGEWRATLSDGTVTIRQIFALQDGRFSGRWHDADSDVIGGRLAAVKADAAPQVLAVAPARLKIGEETQLRVAGTGLGSDLTLPEGVAGSVESAGN...
1PBY_1_k12
0
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174
P0DUM6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MNIVLMGLPGAGKGTQAERIVEKYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVRERLSKSDCERGFLLDGFPRTVAQAEALEEILEEMGRPIDYVINIQVDKEELMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVTKRLEVNMKQTAPLLAFYDSKEVLVNVNGQQDIQDVFADVKVILGGLKQ
3DKV_1_k12
0
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s656
B2RWS6
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CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
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SKFSAKRLPSTRLGTFLENRVNDFLRRQNHPESGEVTVRVVHASDKTVEVKPGMKARFVDSGEMAESFPYRTKALFAFEEIDGVDLCFFGMHVQEYGSDCPPPNQRRVYISYLDSVHFFRPKCLRTAVYHEILIGYLEYVKKLGYTTGHIWACPPSEGDDYIFHCHPPDQKIPKPKRLQEWFKKMLDKAVSERIVHDYKDIFKQATEDRLTSAKELPYFEGDFWPNVLEESIKEQKLYATMEKHKEVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMDGRDAFLTLARDKHLEFSSLRRAQWSTMCMLVELHTQS
6V8K_2_k12
1
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79025
P45122
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5DNF_4_k12
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33032
Q05769
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7FT0_6_k12
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444205
P08473
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1DMT_1_k12
0
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10313
Q86X55
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O=C(NO)c1ccccc1
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1HSR_1_k12
2
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s23
Q9KGN8
[C@@H1][Branch1][C][CH3][Branch2][Ring1][=Branch2][OH0][CH0][=CH0][CH0][=Branch1][#Branch1][=CH1][CH1][=CH1][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][=N][CH0][=CH1][NH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][NH1][NH0][Ring1][N][H]
C[C@H](OC1=C2CC=CC=C2NC(O)=C1)C1=CN(c2ccc(Cl)cc2)NN1
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NAMWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNIPLISAGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSGGLLVGAAVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKYPSLNIIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQLTAVYDCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVAESPGETEIYQGRQFKVYRGMGSVGAMEKKKLVPEGIEGRVPYKGPLADTVHQLVGGLRAGMGYCGAQDLEFLRE...
4MYA_3_k12
1
-8.6
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8117
A0A2I2F2J7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7WUP_2_k12
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s216
P40999
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6FDF_2_k12
1
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753
Q9C8W3
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OCC(O)CO
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6YI1_3_k12
0
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176
Q01782
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3GEM_1_k12
0
-3.3
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679
P15121
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GGO_2_k12
0
-2.7
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284
Q5XLE4
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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5DBY_3_k12
0
-2.6
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311
P39849
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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5TNX_1_k12
2
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s63
P07511
[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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1RVY_1_k12
2
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78225875
P0DOX5
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s85
Q9HTK9
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RAPLVIIGTGLAGYNLAREWRKLDGETPLLMITADDGRSYSKPMLSTGFSKNKDADGLAMAEPGAMAEQLNARILTHTRVTGIDPGHQRIWIGEEEVRYRDLVLAWGAEPIRVPVEGDAQDALYPINDLEDYARFRQAAAGKRRVLLLGAGLIGCEFANDLSSGGYQLDVVAPCEQVMPGLLHPAAAKAVQAGLEGLGVRFHLGPVLASLKKAGEGLEAHLSDGEVIPCDLVVSAVGLRPRTELAFAAGLAVNRGIVVDRSLRTSHANIYALGDCAEVDGLNLLYVMPLMACARALAQTLAGNPSQVAYGPMPVTVKTPA...
2V3B_1_k12
1
-12.5
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174
Q6B0I6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PJX_1_k12
0
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753
P10901
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2ZTV_2_k12
0
-2.7
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2Z77_1_k12
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24128252
Q92Z29
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7NXT_1_k12
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s39
Q28175
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7T8S_5_k12
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5288834
D1A7C3
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C[C@H](O)CC(C)(C)O
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5NYY_1_k12
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s33
Q4WY53
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2Z8J_1_k12
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s306
O94925
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8BSM_1_k12
2
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155899142
P00742
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7AOU_1_k12
1
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s684
Q8T9Z7
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CSC[C@@H]1N[C@@H](c2c[nH]c3c2NCNC3=O)[C@H](O)[C@@H]1O
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1Q1G_2_k12
1
-9
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446996
P24941
[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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1G1R_3_k12
0
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8172
P0DTC1
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6FMD_3_k12
0
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444205
P00396
[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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GLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAVQEGFNFDNQAAIFATYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVVQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFLFQGVAAGCTQV...
5OXU_1_k12
0
-4.3
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8T51_1_k12
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s852
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8629
P00374
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5LOR_1_k12
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174
Q6J8F6
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4FQI_1_k12
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s747
P0DTC1
[NH0][Branch1][C][H][CH0][Branch1][#C][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][Branch2][=CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH0][Ring2][Ring1][Ring1][CH1][CH1][=CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1...
Cc1ccc(Cl)cc1-c1[nH]c(C2C=CNC(N)N2)cc1C(N)=O
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4D0W_1_k12
1
-8.8
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753
P11597
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4HGJ_1_k12
0
-2.9
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s645
P62975
[NH0][Branch1][C][H][CH1][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][=Branch1][NH0][OH0][OH0][Ring1][Ring1][=CH1][CH1][=CH1][Ring1][=Branch2][NH0][Branch1][C][H][CH1][Branch2][Ring1][Branch1][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][SH0][Rin...
CC1=C(C2C=CNC(Nc3cccc(-n4oo4)c3)N2)SC(N)N1
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2X4F_3_k12
1
-8.4
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8117
P01034
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4UC5_1_k12
0
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s94
P23368
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1PJ3_1_k12
1
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61503
Q44467
[C@@H1][Branch1][C][CH3][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
C[C@@H](O)C(=O)O
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7F20_2_k12
0
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P45040
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1032
Q05769
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][CH3][OH0][H]
CCC(=O)O
HdHdPqCcClSvNvPqCaQfNqRpGfEdCwMdSaTpGdFrDnQrYiKaCtDhCcTpRpTsGqFaYdGdErNrCrTpThPhEdFpLvTrRvIvKvLvLvLpKdPdTdPpNlTvVvHlYvIvLqTqHdFpKlGvVvWlNvIvVqNqNpIpPvFvLsRlSlLvIvMlKlYvVlLlTvSvRlSfYvLqIaDdSvPlPaTaYaNfVlHvYdGqYgKgSdWpEcAqFnSpNdLlSfYfYfTtRaAsLhPgPfVnAdDpDpCaPqTdPlMqGgVpKdGfNdKsEyLfPfDdSlKvElVlLcEvKqVwLfLaRaRpEdFfIaPfDqPl...
HHPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLLKPTPNTVHYILTHFKGVWNIVNNIPFLRSLIMKYVLTSRSYLIDSPPTYNVHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPGFTRGLGHGVDLNHIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQVEMIYPPHIPENLQFAVGQEVFGLVPGLMMYATIWLREHNRVCDILKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQH...
3TZI_3_k12
0
-3.4
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3776
695733
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
AdAvLvAvQvIvKvKvEvIvAvYvLvLvAvKvIvKvAvEvIvLvAvAvLvKvKvIvKvQvEvIvAd
AALAQIKKEIAYLLAKIKAEILAALKKIKQEIA
1RH4_1_k12
0
-2.1
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8172
P02699
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
GdIpTpAfRdTfAdPaAaGfGaEaVeReHeLaKeMkYeAwEdKaLdApDvGgQfMiGfYmGeFsEdKvGvKpAgSaVfPqGgPdLeIaEeVgNeEaGnDyTkLyHkIyEwFyTfNyTqMyDqVaRkAkSfLkHdVkHpGlLwDdYfEdIvScSrDhGqTfAvMvNsKpSnDiVaEhPhGrGgTiRdTiYgTmWtRhTwHhKpPwGdRaRdDpDvGgTdWiRrPhGtSsAaGfYkWiHkYmHfDiHqVpVpGpThErHgGcTqGvGrIvRlNrGrLgYmGhPiVyIgVyRhRyKgGgDhVgLdPfDpAeTeHdTeIwVeFa...
GITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGY
4NAJ_4_k12
0
-3.2
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s168
P36639
[NH0][C@H1][Branch2][Ring2][N][CH0][=CH0][Branch1][=C][CH0][=Branch1][C][=OH0][OH0][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][NH0][Branch1][C][H][CH2][NH0][Ring1][=N][CH0][=CH0][Branch1][=Branch1][CH0][Ring2][Ring1][C][=OH0][CH0][Branch1][C][BrH0][=CH1][CH1][=CH1][Ring1][=Branch2][CH2][CH2][CH2][Ring2][Ring1][O]
CC(C)(C)OC(=O)C1=C2[C@@H]3CCCN3C(=O)c3c(Br)cccc3N2CN1
PdEvGvDvVvTvVvIlLvNvNvLlLqEpGpYaDdNqKpLdRdPaDcIvGvVnKfPaTwLeIkHaTkDaMkYeVwNaSaIwGaPdVqNdAlIqNqMqEwYtTkItDkImFwFiAkQiTkWtYaDhRpRsLnKaFdNdSdTdIdKfVkLdRwLdNaSpNpMcVvGsKrIhWhIdPfDqTkFdFwRpNfSfKpKdAkDdAfHdWqIpTpThPgNqRwMiLwRmIaWgNnDrGrRmViLmYiTiLgRiLmTmItDiAgEhChQnLdQpLqHaNqFpPvMlDdEkHdSkCgPkLtEkFmSwSgYdGqYqPaRpEgEhIyVdYyQd...
PEGDVTVILNNLLEGYDNKLRPDIGVKPTLIHTDMYVNSIGPVNAINMEYTIDIFFAQTWYDRRLKFNSTIKVLRLNSNMVGKIWIPDTFFRNSKKADAHWITTPNRMLRIWNDGRVLYTLRLTIDAECQLQLHNFPMDEHSCPLEFSSYGYPREEIVYQWKRSSVEVGDTRSWRLYQFSFVGLRNTTEVVKTTSGDYVVMSVYFDLSRRIGYFVIQTYLPCIMTVILSQVSFWLNRESVAARTVFGVTTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNYFTKSQPARAAKIDRLSRIAFPLL...
8BHG_2_k12
1
-10.9
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68255
Q6RUF5
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Nc1ccccc1C=O
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2HU8_1_k12
0
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753
P03372
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3CIM_1_k12
0
-2.3
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702
Q8YC41
[OH0][Branch1][C][H][CH2][CH3]
CCO
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3PAM_1_k12
0
-3.3
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s46
Q8RQE8
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5X21_1_k12
1
-9.1
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s676
P15116
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NNRKLRVCVATCNRADYSKLAPIMFGIKTEPEFFELDVVVLGSHLIDDYGNTYRMIEQDDFDINTRLHTIVRGEDEAAMVESVGLALVKLPDVLNRLKPDIMIVHGDRFDALALATSAALMNIRILHIEGGEVSGTIDDSIRHAITKLAHYHVCCTRSAEQHLISMCEDHDRILLAGCPSYDKLLSAKNKDYMSIIRMWLGDDVKSKDYIVALQHPVTTDIKHSIKMFELTLDALISFNKRTLVLFPNIDAGSKEMVRVMRKKGIEHHPNFRAVKHVPFDQFIQLVAHAGCMIGNSSCGVREVGAFGTPVINLGTRQIGR...
4ZHT_1_k12
1
-7.4
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s198
O30973
[C@@H1][Branch1][#C][NH0][Branch1][O][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][C][H][H][H][C@H1][Branch2][Ring1][S][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][C@@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][NH0][Ring1][=C][H][OH0][C@H1][Branch1][Ring2][C...
NCC(=O)N[C@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC1N[C@@H]2[C@H](O)CNC(=O)[C@H]2N1
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QTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGL...
7XXR_2_k12
1
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s676
Q6P9V9
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4DEA_2_k12
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s675
P00880
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CC1=C(O)[C@H](C)NC=C1COP(=O)(O)O
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3A9X_1_k12
2
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89229834
Q6DN04
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SCNCc1ccco1
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4PKK_3_k12
2
-5
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439352
Q32S26
[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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7VRH_2_k12
0
-3
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s798
O06961
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H]...
NC1=CCN([C@@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
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FPVVLVINCGSSSIKFSVLDVATCDVLMAGIADGMNTENAFLSINGDKPINLAHSNYEDALKAIAFELEKRDLTDSVALIGHRIAHGGELFTQSVIITDEIIDNIRRVSPLAPLHNYANLSGIDAARHLFPAVRQVAVFDTSFHQTLAPEAYLYGLPWEYFSSLGVRRYGFHGTSHRYVSRRAYELLDLDEKDSGLIVAHLGNGASICAVRNGQSVDTSMGMTPLEGLMMGTRSGDVDFGAMAWIAKETGQTLSDLERVVNKESGLLGISGLSSDLRVLEKAWHEGHERARLAIKTFVHRIARHIAGHAASLHRLDGIIF...
4FWS_1_k12
1
-7.6
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5281708
A9CH39
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O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
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7EBU_1_k12
1
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2093
P31224
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CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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5F7G_2_k12
1
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75316
P02768
[CH3][CH0][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][=N]
Cc1ccc(C(=O)O)c(N)c1
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5EIF_1_k12
0
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5288834
P0DUJ7
[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
SdSdGaSwAdNdFdApGhVdEiYfPfLqLdPkLaDaQlHqTfPeLeLeFeQeWeFeEdRlNcPqSvRvFdGdElNqQdIqPsIhIdNcTdQpQlNcPrYlLvNvNqIqIvNqAvAcIvIqEsKvEnRyTaIyGeVyLeVyDhGdNdFhShApGnQnKvKvAnLvAvKvLvEcKvQvYrEvNrIyKdVyIhYyNlSvDlLdDdYlSvMvYlDkKdKfLlSlDvIlYlLvEvNvIlAvKvIlEvApQdPdApNvVpRrDpEvYvLvLnGvEvIsKvKvSvLcNvEvVcLvKvNpNpPrErEdSmLpVlSnSvHlDvKpRdLr...
SSGSANFAGVEYPLLPLDQHTPLLFQWFERNPSRFGENQIPIINTQQNPYLNNIINAAIIEKERTIGVLVDGNFSAGQKKALAKLEKQYENIKVIYNSDLDYSMYDKKLSDIYLENIAKIEAQPANVRDEYLLGEIKKSLNEVLKNNPEESLVSSHDKRLGHVRFDFYRNLFLLKGSNAFLEAGKHGCHHLQPGGGCIYLDADMLLTGKLGTLYLPDGIAVHVSRKGNSMSLQNGIIAVNRSEHPALKKGLEIMHSKPYGDPYIDGVCGGLRHYFNCSIRHNYEEFCNFIEFKHEHIFMDTSSLTISSWR
6DUS_2_k12
0
-3.2
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8117
P55245
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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HHHHHENLYFQSFETATNAVKNMGVGWNLGNTLDANDATKTWTTTVQHETCWGQPVTKPELFKMMKEAGFGAIRVPVTWYQEMDANGKVNEAWMKRVKEVVDYVVAQDMYCIINVHHDTGADKDAFKSWIKADEANYNQNKAKYEYLWRQIAEAFKDYGDKVLFESYNEMLDKLNSWCFASFAASGQYDATVATSAYNAINGYARSFVNAVRGTGGNNVRRNLIVNTYAAANGSGNWNAHLKDPLSKLVIPQGERDHIAVQVHAYPTIAGKTISAIRTDTRDLMNGLNTYFVSKGIPVIIGEWSTSNVDAKETDYDARKS...
6XSO_2_k12
0
-2.9
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s531
P67998
[CH0][=Branch1][C][=OH0][Branch2][Ring1][O][CH0][=CH0][CH1][Branch1][S][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch1][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][#C][OH0][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][...
NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2=C3C=CC=CC3NC3=C2CCCCC3)cc1
KdIdRdPpEvCqFwEdLfLdRaVwLpGaKdGaGqYfGwKtVkFtQwViRaKgVcTdGdApNrThGgKaIiFwAiMkKtVkLgKwKvAvMsIaVvRvNdApKvDqTvAvHlTaKvAvElRvNvIvLlEvEvVdKdHaPpFqIaVwDhLwIdYdAwFdQaTdGpGtKiLtYiLtItLtEhYdLaSlGqGfEfLlFvMvQvLcEvRvEvGlIaFdMdElDvTqAlClFlYqLlAlElIvSlMvAvLlGvHsLqHvQvKvGqIhIaYpRqDdLdKdPrEnNqIwMtLaNhHqQqGgHhVtKyLgTdDdFsGhLdCdKrEdShId...
KIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAMIVRNAKDTAHTKAERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGELFMQLEREGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQGHVKLTDFGLCKESIHDGTVTHTFCGTIEYMAPEILMRSGHNRAVDWWSLGALMYDMLTGAPPFTGENRKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAASRLGAGPGDAGEVQAHPFFRHINWEELLARKVEPPFKPL
3WF8_2_k12
1
-10.6
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s598
P01903
[CH0][Branch2][Ring1][#Branch2][CH0][=CH1][CH1][=CH1][CH0][Branch1][S][NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH2][CH2][NH0][Branch1][C][CH3][CH3][H][=CH1][Ring1][#C][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][OH0][CH1][CH0][Ring2][Ring1][#Branch2][=CH0][Branch2][Ring1][Ring1][NH0][Bra...
CN(C)CCC(=O)Nc1cccc(C2=C(c3ccccc3)OC3NCNC(N[C@H](CO)c4ccccc4)=C23)c1
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GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDDMDDVVDADEYLIP
4JQ8_1_k12
1
-9
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s710
Q04771
[CH0][Branch2][Ring1][Branch1][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N][=CH0][Branch1][C][CH3][CH0][Branch2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][C@H1][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH1][Ring...
COc1cc(C2=C(C)C(c3ccc(C4CCN(C)CC4)cc3)=CNC2)cc(OC)c1OC
RdTdVdAqRpDdIkTaLfLdEdCwVpGdKqGdRqYqGgEtVwWtRfGiSdWdQpGnEaNtVkAiVkKgIkFgSdSpRsDqEvKlSlWlFvRqEvTvEvLqYcNvTqVpMvLdRdHdEpNqIaLfGhFwIdAdSwDdMwTdSdRdHpSpSdTiQiLtWiLtIiTtHhYdHaEvMcGaSfLqYvDvYvLlQqLpTaTfLdDaTlVvSlClLlRqIaVlLlSsInAlSvGqLlAlHlLqHqIdEqIqFpGpGhKfPfArIkAfHqRqDaLdKaSrKnNqIwLgVaKhKpNvGsQyCiChIgAhDrLsGsLvAmVdMgHvRvVh...
RTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S86_1_k12
1
-7.1
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102303746
O75636
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@H]1O[C@@H](O)[C@H](O)C[C@H]1O
QdEdGaPaRlNfCqRvErLvLvSvQvGpApTqLdSwGaWwYdHwLhCaLfPpEvGgRdAtLaPiVfFtCwDaMrDdTpEpGnGtGgWkLtVwFqQwRkRfQaDaGqSpVdDqFqFqRdSdWlSvScYqRqAcGkFdGdNdQsEvShEtFiWhLnGhNlEvNvLqHqQrLsTvLpQdGdNfWkEkLkRkVkEwLfEaDaFlNvGgNdRiTkFiAwHiYwArTgFwRhLfLhGdEvVvDqHqYrQaLiAaLtGhKdFtSdEdGmTpAqGdDdSwLcSpLvHlShGrRaPhFkTfThYpDvArDaHrDeSqSdNpSdNrCvAc...
QEGPRNCRELLSQGATLSGWYHLCLPEGRALPVFCDMDTEGGGWLVFQRRQDGSVDFFRSWSSYRAGFGNQESEFWLGNENLHQLTLQGNWELRVELEDFNGNRTFAHYATFRLLGEVDHYQLALGKFSEGTAGDSLSLHSGRPFTTYDADHDSSNSNCAVIVHGAWWYASCYRSNLNGRYAVSEAAAHKYGIDWASGRGVGHPYRRVRMMLR
2J60_1_k12
0
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174
P0DTD1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4MCW_2_k12
0
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174
P29274
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5GIR_1_k12
0
-2.4
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753
A7LXU3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HHAADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIM...
6K6V_3_k12
0
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14257
P02945
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5H2N_2_k12
0
-3.6
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5288834
P50033
[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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2W7D_1_k12
0
-3.6
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