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
7457723
O52792
[C@@H1][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)[C@H](O)C(F)(F)F
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YVSLADLERAARDVLPGEIFDFLAGGSGTEASLVANRTALERVFVIPRMLRDLTDVTTEIDIFGRRAALPMAVAPVAYQRLFHPEGELAVARAARDAGVPYTICTLSSVSLEEIAAVGGRPWFQLFWLRDEKRSLDLVRRAEDAGCEAIVFTVDVPWMGRRLRDMRNGFALPEWVTAANFEFAPATWESVEAVRAHTDLPVVLKGILAVEDARRAVDAGAGGIVVSNHGGRQLDGAVPGIEMLGEIVAAVSGGCEVLVDGGIRSGGDVLKATALGASAVLVGRPVMWALAAAGQDGVRQLLELLAEEVRDAMGLAGCESV...
6A0B_2_k12
0
-4.9
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56955946
P9WFX1
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O=C(O)c1cccc(O[C@@H](CC2CC2)C(=O)O)c1O
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3RV8_2_k12
1
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174
Q9UKK9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QK5_2_k12
0
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8117
P10733
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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174
Q86TU7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6V63_1_k12
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443658
Q02761
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2QJP_2_k12
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HKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEA...
2BXQ_2_k12
2
-6.6
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24801866
P56470
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CO[C@]1(C(=O)O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)COC(C)=O)O1
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KPITPHYGPGHITPDWCGFGDARSDCGNKHTPKSLDIPQELCPKFSSRTGSSMFISMHWNNGSGFDAFDYSNCGVEKVFYEGVNFSPHRNYTCYQEGSSGWVSNKVGFYSKLYSMASTSRCIKLINLDPPTNFTNYRNGTCVGNGGTAKMPDNPQLVIFDAVTKLSTQFVLPNSSDGVSCTKHLVPFCYIDGGCFEMSGVCHPFGYYYESPSFYHGFYTNGTAGLHSYICDYLEMKPGVYNATTFGKFLIYPTKSYCMDTMNYTVPVQAVQSIWSENRQSDDAIGQACKSPYCIFYNKTKPYLAPNGADENHGDEEVRQM...
3I1L_3_k12
2
-5.4
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793474
P01584
[CH0][Branch1][Ring2][OH0][CH2][CH3][=CH1][CH1][=CH0][Branch1][#Branch2][C@@H1][Branch1][C][CH3][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=C]
CCOc1ccc([C@@H](C)N)cc1
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APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVS
5R8I_1_k12
0
-4.7
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176
P00525
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1VF4_1_k12
0
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s19
C3LNA0
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CSC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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1PR4_1_k12
2
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s299
P0AB88
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1AHH_1_k12
1
-9.9
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753
P9WFU3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7BEO_4_k12
0
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753
Q14145
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVATATWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPSR
8PKU_2_k12
0
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447053
Q45589
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6RUV_2_k12
0
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753
Q16620
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MSVPAGSVSCLANALLNLRSSTDYNADHGVKNSILNFSNSKDASRFDGSESWSSSVLDKNQFIVAGSDSVKHFVAISTQGRGDHDQWVTSYKLRYTLDNVNWVEYNNGEIINANKDRNSIVTINFNPPIKARSIAIHPQTYNNHISLRWELYALPVKSYSNPSVQVGEVSIGDRSLNSGTGSRTIVRHVKFPVEFLSVPIVSIGCKKVDAHTDNGQMRWEGKSENITTKGFDLTFITWGNNAVYDLTFDYVAVEFN
2VME_1_k12
0
-3.7
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s932
P20813
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NC1NC(=O)C2=NC(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CNC2N1
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1CD2_2_k12
1
-9.6
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5288834
P02768
[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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1XMC_1_k12
0
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12000813
P03452
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1RVZ_2_k12
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s647
Q7WUL4
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CC1N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2S1
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1HP5_1_k12
2
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444205
Q04609
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7A59_3_k12
2
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753
Q9BRQ3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3KZV_1_k12
0
-2.8
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447053
Q45697
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4JZJ_6_k12
0
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445184
P01857
[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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5D4Q_1_k12
0
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7250
P00431
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Cc1ccc(N)c(C)c1
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5CIB_1_k12
2
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s68
P42212
[CH0][=Branch1][=C][=CH1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH1][Branch1][#C][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][CH3][OH0][H][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][#Branch2][H]
C[C@@H](O)[C@H](N)C1NC(=Cc2ccc(O)cc2)C(=O)N1CC=O
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5DPG_2_k12
2
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444885
P31206
[C@][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][N]
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O
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GSHHHHHHGSMQEVTMWGDSHGVAPNQVRRTLVKVALSESLPPGAKQIRIGFSLPKETEEKVTALYLLVSDSLAVRDLPDYKGRVSYDSFPISKEDRTTALSADSVAGRRFFYLAADIGPVASFSRSDTLTARVEEVAVDGRPLPLKELSPASRRLYRGYEALFVPGDGGSRNYRIPAILKTANGTLIAMADRRKYNQTALPEDIDIVMRRSTDGGKSWSDPRIIVQGEGRNHGFGDVALVQTQAGKLLMIFVGGVGLWQSTPDRPQRTYISESRDEGLTWSPPRDITHFIFGKDCADPGRSRWLASFCASGQGLVLPSG...
8T27_2_k12
1
-7.3
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174
P19549
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5FSD_1_k12
0
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8134
A0A0B4J1U3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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3MOF_1_k12
0
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753
Q04957
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6F4V_4_k12
0
-2.1
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753
P28861
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2XNJ_1_k12
0
-3.2
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8117
P15090
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5ZGS_3_k12
0
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753
O34340
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4LS7_1_k12
0
-3.7
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s57
Q46E80
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2GET_1_k12
1
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121595978
O14230
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CCCCCCCCCCOc1cc(O)cc(COc2cc(Cl)c(S(N)(=O)=O)cc2C(=O)O)c1
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5HNA_1_k12
1
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174
P0C0Y9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
NdFpDdLpAvSvLvAvIvYvSvFvWvIvFvLvAvGvLvIvYlYvLvQvTlEvNvMqRqEpGdYdPdLdEaNfEpDvGrThPgAdApNdQsGdPpFrPdLhPdKdPwKdTkFdIqLdPpHpGpRpGgTiLdTiVtPpGdPdEdSdEqDpRaPdIqAqLwAaRdTdAdVpSdEpGdFdPdHtAgPgTnGdDqPcMlKlDrGaVdGdPlAlShWfVgAqRdRdDqLaPaEdLaDdGpHvGrHhNhKqIkKwPwMvKvApAqAvGpFdHdVdSdAdGdKdNdPqIaGqLaPfVeRaGeClDlLrEdItAfGfKgVfVpDtIfWi...
NFDLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRAEYQNIFTQVQVRGPADLGMTEDVNLANRSGVGPFSTLLGWFGNAQLGPIYLGSLGVLSLFSGLMWFFTIGIWFWYQAGW...
6Z27_5_k12
0
-2.2
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174
Q9WU82
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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YQDDAELATRAIPELTKLLNDEDQVVVNKAAVMVHQLSKKEASRHAIMRSPQMVSAIVRTMQNTNDVETARCTAGTLHNLSHHREGLLAIFKSGGIPALVKMLGSPVDSVLFYAITTLHNLLLHQEGAKMAVRLAGGLQKMVALLNKTNVKFLAITTDCLQILA
3SL9_1_k12
0
-2
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8180
P0C2U2
[CH2][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC(=O)O
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3NY8_4_k12
0
-4
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1567
P29597
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
SdHvMvEvAvVlQvNvRlIlVqEvAqAlEvRvVqPpGfVfRpGgVwIpHdLkRdAwRdYdVpGdQqDaIiWaAiDeMtIeItGeVgDaPpEpNdTdVpEvQvAqHvEvIsCqEvAvVsQvAcArVnCcGvKvIdRvRrIyEpShLyDhVyShAyEdAhRdEd
SHMEAVQNRIVEAAERVPGVRGVIHLRARYVGQDIWADMIIGVDPENTVEQAHEICEAVQAAVCGKIRRIESLDVSAEARE
6H9T_1_k12
0
-2.1
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753
P15121
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NINEILKKLINKSDLEINEAEELAKAIIRGEVPEILVSAILVALRMKGESKNEIVGFARAMRELAIKIDVPNAIDTAGTGGGGLGTVNVSTASAILLSLVNPVAKHGNRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLSAQYYHPAMKNVANVRKTLGIRTIFNILGPLTNPANAKYQLMGVFSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLD...
3GBR_1_k12
0
-3.4
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s888
O05581
[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][C...
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
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GARVEDLAGMDVFQGCPAEGLVSLAASVQPLRAAAGQVLLRQGEPAVSFLLISSGSAEVSHVGDDGVAIIARALPGMIVGEIALLRDSPRSATVTTIEPLTGWTGGRGAFATMVHIPGVGERLLRTARQRLAAFVSPIPVRLADGTQLMLRPVLPGDRERTVHGHIQFSGETLYRRFMSARVPSPALMHYLSEVDYVDHFVWVVTDGSDPVADARFVRDETDPTVAEIAFTVADAYQGRGIGSFLIGALSVAARVDGVERFAARMLSDNVPMRTIMDRYGAVWQREDVGVITTMIDVPGPGELSLGREMVDQINRVARQV...
4AVB_5_k12
1
-8.7
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176
Q96MU7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SMTRIIGGVAGGRRIAVPPRGTTDRVRESLFNIVTARRDLTGLAVLDLYAGSGALGLEALSRGAASVLFVESDQRSAAVIARNIEALGLSGATLRRGAVAAVVAAGTTSPVDLVLADPPYNVDSADVDAILAALGTNGWTREGTVAVVERATTCAPLTWPEGWRRWPQRVYGDTRLELAERL
3P9N_1_k12
0
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92332561
O14965
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O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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5WFG_1_k12
1
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77620522
P58154
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C[C@H](CO)OC[C@@H](C)OC[C@H](C)OC[C@@H](C)O
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8Q17_1_k12
2
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679
P15207
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSlEvDcMqLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgAdGpNnVdQtLwRgVfIdGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGsSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYdDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFSGFRKMAFPSGKVEG...
7GMO_1_k12
0
-2.6
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1031
O34453
[CH2][Branch1][Ring1][OH0][H][CH2][CH3]
CCCO
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EEKEILWNEAKAFIAACYQELGKAAEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQAEEAGR...
4D3T_3_k12
0
-2.6
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8629
Q9ULK0
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][C@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1]...
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
QdRaPaHeVeAeVeFePfCqAaGdMpGlHrLpLpPlYrLlRlLvAqAvMvLqHvSvRlGtChAqVySeVyIeSeAeHpPdThIqSaDvAvEvSvRvSvLvSvSvFsFcSvLlYpPvQrIyRhSyLhEyIhQyLfLdPdDvPsFsFvIvQsRlEvSsIcGlNvSvIvHvLsLvRqPvLvLqAvSpLdSpPrPhLhSqAeIyFeVyDeFlPlVcLlTlEsFcSvPvIvAcAvDvFvSvLhPaTyYeTyLeIaVsTfSdAlRvFvFvSlLcMlAlHcLlPvRvLqLlEvQdEpDqDlIvSpKpKfSqEwVdCdVrPpHqLdDd...
QRPHVAVFPCAGMGHLLPYLRLAAMLHSRGCAVSVISAHPTISDAESRSLSSFFSLYPQIRSLEIQLLPDPFFIQRESIGNSIHLLRPLLASLSPPLSAIFVDFPVLTEFSPIAADFSLPTYTLIVTSARFFSLMAHLPRLLEQEDDISKKSEVCVPHLDPIQVSSIPPQMLDRRHFFVETITSNVASLSYLKGVLINTFTWLEPEAVEALKRNGVDHILPIGPLEAIKAEESDLPWLEEQAPKSVLFISFGSRGAHTKEQLREFAAALEKSGWRFLWVLKSGKVDREDKEETEDILGSSFLERTKNRGVVIKGWADQER...
6LFZ_1_k12
1
-10.7
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6027
Q9KB30
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O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O
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6G09_1_k12
2
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445318
Q9Y2J8
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1B4W_1_k12
2
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s624
P46237
[C@@H1][Branch2][Ring1][Branch1][OH0][CH2][CH2][C@][Branch1][Ring1][OH0][H][Branch1][=Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH3][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][Ring2][Ring1][=N]
CCC(=O)OCC(O)(O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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ETPDKAKEQHPKLETYRCTKASGCKKQTNYIVADAGIHGIRQKNGAGCGDWGQKPNATACPDEASCAKNCILSGMDSNAYKNAGITTSGNKLRLQQLINNQLVSPRVYLLEENKKKYEMLHLTGTEFSFDVEMEKLPCGMNGALYLSEMPQDGGKSTSRNSKAGAYYGAGYCDAQCYVTPFINGVGNIKGQGVCCNELDIWEANSRATHIAPHPCSKPGLYGCTGDECGSSGICDKAGCGWNHNRINVTDFYGRGKQYKVDSTRKFTVTSQFVANKQGDLIELHRHYIQDNKVIESAVVNISGPPKINFINDKYCAATGA...
4OVW_2_k12
1
-7.3
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s665
A5K3U9
[NH0][Branch1][C][H][C@H1][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@@H](C)NC=C1COP(=O)(O)O
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6CZZ_1_k12
1
-7.2
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5288834
P00327
[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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STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDQVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
8G41_1_k12
0
-4.2
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753
Q02567
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdTwAdVaCeSpDvGgThRtVdSpNdAcVvClCnDlFvVlSvLvGlQvDcLcQcSvMfVfLvQvGlDaClGaEdDlAlHlElIlIlRvLvTlFlHvDqAaVlAqIaSfRqKvLvGpPpSqAqGhGqGgAlDqGlSqMcLqLvFvPvLvVpEdPcEaFfAvAqSnNfGpIsDvDqSnVsNqNsLqInPvFvLcSvLvHrPvTvIaSaAsGsDlLsVsQvFlAsGnAqVqAsLqSlNsCaPaGlAaPdRlVaQwFhLwAgGqRrPdNnHdTdIhAhAhIdDpGdLlIdPdEhPlQlDdNaVpTvSvIvLqEvRsFvDcDrAq...
PTAVCSDGTRVSNAVCCDFVSLGQDLQSMVLQGDCGEDAHEIIRLTFHDAVAISRKLGPSAGGGADGSMLLFPLVEPEFAASNGIDDSVNNLIPFLSLHPTISAGDLVQFAGAVALSNCPGAPRVQFLAGRPNHTIAAIDGLIPEPQDNVTSILERFDDAGGFTPFEVVSLLASHTIARADKVDPTLDAAPFDTTPFTFDSQIFLEVLLKGVGFPGLDNNTGEVSSPLPLGDTSTGGKDTGLMRLQSDFALAHDPRTACFWQGFVDQQEFMSQSFASAFAKLAVLGHNTDDLIDCSEVVPVPKPAVDKPTTFPATTGPQD...
4CZP_1_k12
0
-3.6
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753
P00760
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EGETLYIQVLGAGCEVGRSCVVVSFKGRSVMFDCGIHPAFSGIGSLPVFDAIDVSTIDLCLITHFHLDHSGATPYFVSLTDFNGKVFMTEPTKAICKLVWQDYARVNKFSAGSIESEEAPLSSINLYTEKDIEKAINMTEIIDFRQQVELDGIRFSCYGAGHVLGACMFLVEIGGVRILYTGDYSREDDRHVPRAEIPPIDVHVLICESTYGTRIHEPRIDREKRFLGGVQSIITRKGKCLLPVFAIGRAQELLLILEEHWSRTPSIQNVPIIYASPMSIKCMRVFETYINQCGESVRRQADLGINPFQFNYIKTVNSLN...
6Q5A_3_k12
0
-3.7
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s939
Q10QA5
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C[C@@H]1CN(CC(=O)N2CC(C)(C)C3NC(CO)=C(Cc4ccc(F)cc4)C=C32)[C@@H](CN2CCOC[C@H]2C)C[NH2+]1
NdFaPwNdSlTdNpLaPfRqNqPvScMlApDdYlEvAsRqIlFvTqFqGpTdWpIpYdSlVdNdKsEsQqLlAsRvAlGqFwYhAqLpGpEpGaDrKwViKaChFrHrCgGrGdGiLdTdDdWdKdPnSpEdDgPnWlElQvHcAlKvWrYpPvGsCgKvYvLnLcEvQpKpGnQvEvYvIsNvNvIsHvLvTvHvSvLvEvEvCvLvVvRdMdNqFfPwNdSlTdNpLaPwRqNaPpScMlApDdYlEvAsRqIlFvTqFcGpTdWdIdYpSlVdNdKsEsQqLlAsRvAlGqFwYhAqLpGnEpGaDrKwViKaCrFr...
NFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVRMNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVR
5OQW_1_k12
1
-9
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54294271
Q3Z3M7
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5DIR_2_k12
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s56
P27338
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5T5T_2_k12
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O66490
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8FU4_1_k12
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1567
P00437
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
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3PCA_2_k12
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s573
P0C0Y8
[CH0][Branch1][C][CH3][=Branch2][Ring1][#C][=CH1][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][C@@][Branch1][C][CH3][Bra...
COC(C)(C)CCCC(C)CCCC(C)=CCCC(C)=CCCCC(C)CCC=C(C)CCC=C(C)CCCC(C)C
AdEdYdQlNpIqFfSdQpVdQaVdRdGdPdAdDdLqGdMdTqEqDqVdNdLvAvNqRwSdGdVwGdPdFfSqTvLpLvGrWrFhGdNgArQtLhGdPgIdYgLaGdSpLlGnVvLlSlLvFvSlGlLvMvWlFvFvTlIqGvIvWqFlWcYvQvAqGvWvNdPpAvVsFcLvRvDcLqFqFvFrSwLaEaPaPaAdPvEvYcGfLaSdFcApAgPdLcKsEhGhGnLsWvLvIsAsSvFvFsMnFvVsAnVlWvSsWvWlGvRvTlYqLvRvAcQvAsLvGvMhGdKsHlTvAsWvAlFsLvSlAvIvWlLlWvMcVlLq...
AEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLLGWFGNAQLGPIYLGSLGVLSLFSGLMWFFTIGIWFWYQAGWNPAVFLRDLFFFSLEPPAPEYGLSFAAPLKEGGLWLIASFFMFVAVWSWWGRTYLRAQALGMGKHTAWAFLSAIWLWMVLGFIRPILMGSWSEAVPYGIFSHLDWTNNFSLVHGNLFYNPFHGLSIAFLYGSALLFAMHGATILAVSRFGGERELEQIADRGTAAERAALFWRWTMGFNATMEGIHRWAIWMAVLVTLTGGIGILLSGTVVDNWYVWGQNH
1RY5_6_k12
1
-9.5
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53932567
P32882
[C@H1][Branch2][Ring1][#C][CH2][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch2][Ring1][=C][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][C...
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
IdTvGvRdPlElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAsFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTvIsLvAlLlVnGvAlDsGnIlMlIsGvTlGlLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSpMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5H2K_7_k12
2
-5.9
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s142
Q6SW62
[OH0][=CH0][NH0][Branch2][Ring2][#C][C@H1][Branch2][Ring1][S][CH0][=CH0][Branch1][#Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH3][NH0][Branch1][C][H][NH0][Branch1][Branch2][C@@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][CH2][Ring2][Ring1][C][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1...
Cc1ccc([C@@H](C2=C(c3ccccc3C)NN(C3CCCC3)C2)n2cccc(N3C[C@H](C(=O)N[C@]45CC[C@H](CC4)NC5=O)N(C)C3=O)c2=O)cc1
TdPkVkYkVkGkGwFaLqAaRwYqDpQdSdPaDpEdApEvLpLdLdPhRdDvVnVvEvHvWvLvHvAdQdVvAfLaPfLeNaIaNpHpDdDqTqAgVtVqGfHgVwAqAdMwQdSaVdRvDgGhLiFmCtLmGtCmVgThSaPpRqFvLlEvIqVqRvRvAvSlEvKpSdEvLqVlSvRvGaPaVdSdPpLdQdPrDdKsVsVqElFsLlSlGqSaYqAqGfLkShLwSdSfRpTvPrFgKrHhVmAhLrCySlVyGyRsRhRaGlTgLgAmVaYmGgRhDdPrEvWlVvTvQvRlFfPpDrLdTdAvAvDrRvDvGrLs...
TPVYVGGFLARYDQSPDEAELLLPRDVVEHWLHAQVALPLNINHDDTAVVGHVAAMQSVRDGLFCLGCVTSPRFLEIVRRASEKSELVSRGPVSPLQPDKVVEFLSGSYAGLSLSSRTPFKHVALCSVGRRRGTLAVYGRDPEWVTQRFPDLTAADRDGLRAQWQRSGDPFRSDSYGLLGNSVDALYIRERLPKLRYDKQLVGVTERESYVKATPVYVGGFLARYDQSPDERDVVEHWLHALPLNINHDDTAVVGHVAAMQSVRDGLFCLGCVTSPRFLEIVRRASEKSELVSRGPVSPLQPDKVVEFLSGSYAGLSLST...
8J3T_1_k12
1
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243
O60885
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5232593
Q5DRA9
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7ZRP_2_k12
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445184
P05164
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7LAN_4_k12
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5288845
Q9ZUB3
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1QWU_1_k12
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s587
P0DTC1
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3CNE_1_k12
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12000813
Q2G0X7
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5I4D_7_k12
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137088
P31224
[CH1][Branch1][Ring1][OH0][H][=CH1][OH0][H]
OC=CO
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7GAO_1_k12
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753
P49321
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8B9W_1_k12
0
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6386
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3AFN_1_k12
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s724
I6Y9J2
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5XPL_1_k12
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8117
A7XUK7
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2X2T_2_k12
0
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
174
P08164
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMdNdPdPdPdPdEdTqSdNdPvNvKaPdKfRdQdTdNlQlLlQvYlLcLqRpVpVlLlKvTvLlWcKpHdQpFlAqWvPvFqQqQdPwVdDpAcVvKvLvNvLnPvDcYlYcKvIfIqKvTpPtMaDgMsGvTsIlKnKsRnLsEvNvNrYvYdWpNdApQvEvCsIvQvDrFlNvTsMnFlTvNsCqYpIrYpNdKdPpGpDpDvInVnLvMsAsEvAvLsEvKvLsFnLvQvKsIvNvEpLrPdTdEd
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE
8QAR_2_k12
0
-2.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s671
Q5U780
[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][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
RdFcTvQqAcLcVqIlAvYcVlIcGcYpVcCcVnYpNvKvGlYlQwDdTkDfTkVkLdSkSfVkTdTkKdVkKfGdIkAaLwTfKcTdSdEhLvGgEtRdIiWaDtVlAvDrYfIwIvPvPnQdEdDtGqSkFtFwVgLfTwNaMkIqIkTdTfNfQwTaQfSdKkCdAfEwNpPdTdPpAqSwTfCdTdSaHlRvDsCwKdRaGqFdNdDdApRpGtDqGaVgRfTnGfRgCwVaSdYpSdApSvVtKtTtCgEmVhLgShWrCpPpLdEgKdIdVdDaPiPdNvPqPgLrLrApDvAlEqRqFmTkVmLqImKkNmNw...
RFTQALVIAYVIGYVCVYNKGYQDTDTVLSSVTTKVKGIALTKTSELGERIWDVADYIIPPQEDGSFFVLTNMIITTNQTQSKCAENPTPASTCTSHRDCKRGFNDARGDGVRTGRCVSYSASVKTCEVLSWCPLEKIVDPPNPPLLADAERFTVLIKNNIRYPKFNFNKRNILPNINSSYLTHCVFSRKTDPDCPIFRLGDIVGEAEEDFQIMAVRGGVMGVQIRWDCDLDMPQSWCVPRYTFRRLDNKDPDNNVAPGYNFRFAKYYKNSDGTETRTLIKGYGIRFDVMVFGQAGKFNIIPTLLNIGAGLALLGLVNVI...
4DW1_2_k12
2
-6.5
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333703
P9WJF1
[NH0][Branch1][C][H][CH0][=CH0][Branch1][O][CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH1][Ring1][Branch2][CH1][=CH1][Ring1][N]
O=Cc1cccc2[nH]ccc12
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GCY_2_k12
0
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s1094
P9WIM3
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8C9W_4_k12
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P03367
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6VOD_2_k12
0
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6CD4_1_k12
0
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13148255
Q9UR08
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3MQI_1_k12
0
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4369116
P56817
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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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5FVT_3_k12
1
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8117
Q1BHA4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4C8E_1_k12
0
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s1051
P11838
[CH0][Branch1][#C][CH0][=CH0][Branch1][C][CH3][OH0][NH0][Branch1][C][H][CH1][Ring1][#Branch1][CH3][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=C][CH2][CH2][C@][Ring1][#Branch1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][OH0][H]
CC1=C(c2ccc3c(c2)[C@](O)(c2ccccc2)CC3)C(C)NO1
SdMdNdPdPdPdPdEdTqSdNdPvNpKdPdKfRdQdTwNlQlLlQvYlLcLqRpVpVlLlKvTvLlWcKpHdQpFlAqWvPcFqQlQdPwVdDpAcVpKvLvNvLpPvDcYlYcKvIqIqKvTpPtMaDgMvGvTsIlKnKsRnLsEvNvNrYvYhWhNdApQvEvCsIvQvDrFlNvTsMnFlTvNsCqYpIrYvNdKdPpGpDdDpInVnLvMsAsEvAvLsEvKvLsFnLvQvKsIvNvEpLrPdTdEtEd
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
4GPJ_1_k12
1
-9.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
174
P23457
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSlEvDcMqLqNpPhNpYsEvDvLsLpIvRvKdSdNqHvNrFmLwViQgAdGpNhVdQtLwRrVfIdGdHwSdMdQqNaCrVmLiKmLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGiFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
8P57_2_k12
0
-2
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445318
Q16539
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
RdPaTdFwYdRwQdEdLdNpKnTdIiWdEiVdPgEpRqYwQaNdLwSaPwVdGfYcGwStVwCtAwAtFaDrTnKvTvGrLaRtVkAiVkKtKkLrSdRfPqFlQvSaIlIvHsAlKlRvTlYlRvEvLlRvLvLqKlHqMdKdHaEqNaVaIwGhLfLqDaVkFdTdPpAdRpSdLlEvEpFdNtDiViYiLtVmTtHgLdMqGpAdDwLqNcNvIqVlKvSlQdKaLdTdDlDvHlVlQlFvLlIlYlQsIvLlRlGsLlKqYaIcHvSlAlDvIhIaHpRqDdLdKaPrSvNqLwArVaNdEnDvSrErLiKhIgLd...
RPTFYRQELNKTIWEVPERYQNLSPVGYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKSQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGTRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSLESRDLLIDEWKSLT...
3GCS_2_k12
1
-7.1
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90655273
P72156
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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1IA2_1_k12
0
-3.7
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s850
Q9S3U8
[C@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch2][Ring2][#Branch2][NH0][Branch1][C][H][CH0][Branch2][Ring1][P][NH0][Branch1][C][H][CH2][CH0][=CH0][Branch1][#C][NH0][CH2][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Ring1][#Branch1][H][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1...
NC1=C2C=CC(C3=C(Cl)N[C@@H]([C@@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4N4CNNN4)N3)=C[C@@H]2NN1
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
4X6N_2_k12
1
-11.9
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s626
P35968
[C@@H1][Branch2][Ring1][#C][NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][NH0][Branch1][=C][CH0][=Branch1][C][=OH0][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][H][H][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH...
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4QLQ_1_k12
1
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s936
P01031
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][#Branch2][NH0][CH0][=CH0][Branch1][=C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][H][NH0][Branch1][C][H][CH2][Ring1][=N][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][O][OH0][H]
O=C1NCNC2=C1NCN2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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TKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNSGGLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTS
3KHJ_2_k12
1
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174
P17618
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GFCQPISIPLCTDIAYNQTILPNLLGHTNQEDAGLEVHQFYPLVKVQCSPELRFFLCSMYAPVCTVLDQAIPPCRSLCERARQGCEALMNKFGFQWPERLRCENFPVHGAGEICVGQHHMGSELGTRLIRAALDGNKDRVKDLIENGADVNASLMSGATPLHAAAMNGHKEVVKLLISKGADVNAQSVAGSTPLDAAAFSGHKEVVKLLISKGADVNAVNAAGLTPLHAAADNGHKEVVKLLISKGADVNAKADHGMTPLHFAAQRGHKEVVKLLISKGADLNTSAKDGATPLDMARESGNEEVVKLLEKQL
6NE2_2_k12
0
-2.4
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444205
O75385
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8CWF_1_k12
2
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s751
A0A0A1HA03
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COC1NC(C2=CCNC(NC(=O)C3CC3)=C2)NC=C1C(N)=O
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4PTG_1_k12
1
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8172
Q02127
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5D05_3_k12
0
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76550301
P16218
[CH1][=Branch1][N][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][SH0][CH3]
CSC=C(O)C(=O)O
MdKeVeAeVeLePqGaDfGfIcGsPvEvVlTlEvAlAlLvKvVvLvRvAvLcDcEvAvEpGpLdGpLdAdYyEdVyFdPyFaGfGpAsAcIcDvApFpGvEaPgFcPdEvPvTnRvKvGsVqEqEpAgEqAaVyLqLtGgSfVyGaGdPpKvWfDpGpLdPdRpKcIgRhPrEvTvGrLvLvScLsRcKvSvQqDvLfFqAkNkLkRkPwAqKaVqFfPdGpLlEqRvLqSfPpLaKhEsEvIqAlRpGqVqDtVeLiIeViReEgLaTdGfGfIqYvFdGdEpPpRwGdMdSdEpAvEdAtWdNtTdEtRdYdSdKlPv...
MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVDKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALL...
2ZTW_1_k12
0
-4
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s597
P11838
[C@H1][Branch2][Ring1][#Branch2][CH2][CH1][Branch1][C][CH3][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][CH2][C@H1][Branch1][P][CH2][C@@H1][OH0][C@H1][Ring1][Ring1][C@@H1][Branch1][C][CH3][C@H1][Branch1][C][CH3][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H...
CC(CC(=O)OCCCCCCCCC(=O)O)C[C@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
MdEpYpKpDvTvLwLqMfPfKdTdEpFqPdMlRdGpNpLfPlNpRvElPvKvMlQlEvQvWcAvEvMvNvIvYlEvKvVlQlKvRlTlEvGpRfPaLeFfVeLaHeDaGfPaPaYeAlNdGdDeIdHaMpGqHvAlLlNqKlIlLlKvDlFlIqVqRlYqKqSsMqSaGrFyCrAyPaYyVaPhGeWhDeTqHfGdLdPvIlElTvAcLvTcKpNpKpKvVnNdRpKvEvMdTfVlAlEvFsRqKvLvCsEvQvYsAsWvEvQsVlNvGnQhRlEvQlFsKvRqLlGvVrRdGhDpWsDvNhPhYyVyTlLqQaPlQlYl...
MEYKDTLLMPKTEFPMRGNLPNREPKMQEQWAEMNIYEKVQKRTEGRPLFVLHDGPPYANGDIHMGHALNKILKDFIVRYKSMSGFCAPYVPGWDTHGLPIETALTKNKKVNRKEMTVAEFRKLCEQYAWEQVNGQREQFKRLGVRGDWDNPYVTLQPQYEAQQIKVFGDMAKKGYIYKGLKPVYWSPSSESALAEAEIEYYDKRSASIYVAFNVKDGKGVLEQDEKFIIWTTTPWTMPANQGIAVNPELQYSVVEADGAKYVVATELIETVAKEIEWADYKTLRTVKGSELERVVAEHPIYKRDSLVVLGDHVTTDAGT...
8C9G_1_k12
1
-8.1
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174
P24627
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdPdSpFvKcLvEvHdPpLlEvRvRlQlAvEvAlAvRvIvRcEvKvYpPvDqRwIaPwVeIfVeEfKeAdEvRpSfDpIaPfDtIaDdKdKgKtYdLgVhPgAqDaLqTfVqGlQvFvVqYvVvVrRcKvRrIrKvLtSpAdEpKwAdIkFfIkFdVfKpNpIdLgPdPdTrArAhMgMnSnAvIcYqEvEvHgKpDdEpDsGsFhLtYyMmTyYmShGtEpNd
GPSFKLEHPLERRQAEAARIREKYPDRIPVIVEKAERSDIPDIDKKKYLVPADLTVGQFVYVVRKRIKLSAEKAIFIFVKNILPPTAAMMSAIYEEHKDEDGFLYMTYSGEN
5L83_1_k12
0
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