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
8117
Q9UQQ1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4TWE_3_k12
0
-3.6
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s919
Q9X248
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Cc1c(C2=C([C@H](OC(C)(C)C)C(=O)O)C(C)NC3C=C(c4ccccc4)NN23)cc(F)c2c1CCCO2
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6UM8_3_k12
1
-9.6
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444205
P06276
[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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6AH4_3_k12
0
-3.6
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446996
P01857
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444205
P05027
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4RET_3_k12
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176
P17174
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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124080831
O94923
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5TKP_1_k12
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12000813
P0AEG4
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DKICLGHHAVSNGTKVNTLTERGVEVVNATETVERTNIPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKEAMGFTYSGIRTNGATSSCRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRKNPALIVWGIHHSGSTAEQTKLYGSGNKLVTVGSSNYQQSFVPSPGARTQVNGQSGRIDFHWLMLNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSGVQVDADCEGDCYYSGGTIISNLPFQNIDSRAVGKCPRYVKQRSLLLATGMKNVPE
4LKG_1_k12
2
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174
P61589
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1NIW_1_k12
0
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439357
P20171
[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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3VZW_1_k12
0
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s694
P29476
[CH2][C@H1][Branch2][Ring1][Ring2][CH2][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][Ring1][#Branch2][C@H1][Branch1][N][NH0][Branch1][C][H][CH2][CH2][NH0][Branch1][C][H][H][CH2][NH0][Ring2][Ring1][#Branch1][H]
NCCN[C@@H]1CNC[C@@H]1CC1C=CC=C(N)N1
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3DQR_3_k12
1
-7.6
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174
Q7WTU0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RVLDVEVYSSRSKVYVAVDGTTVLEDEAREQGRGIHVIVLNQATGHVMAKRVFDTYSPHEDEAMVLFLNMVAPGRVLICTVKDEGSFHLKDTAKALLRSLGSQAGPALGWRDTWAFVGRKGGPVFGEKHSKSPALSSWGDPVLLKTDVPLSSA
5GGK_2_k12
0
-3
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753
Q91ZR5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VQPLARDAMAYVLAGGRGSRLKELTDRRAKPAVYFGGKARIIDFALSNALNSGIRRIGVATQYKAHSLIRHLQRGWDFFRPERNESFDILPARTQWYEGTADAVYQNIDIIEPYAPEYMVILAGDHIYKMDYEYMLQQHVDSGADVTIGCLEVPRMEATGFGVMHVNEKDEIIDFIEKPADPPGIPGNEGFALASMGIYVFHTKFLMEALRRDAADPTSSRDFGKDIIPYIVEHGKAVAHRFADSCVRSDFEHEPYWRDVGTIDAYWQANIDLTDVVPDLDIYDKSWPIWTYAEITPPAKFVHDDEDRRGSAVSSVVSGD...
5W5T_1_k12
0
-3.2
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131750128
Q05769
[CH2][Branch2][Ring1][Ring2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC
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5WKE_2_k12
1
-9
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s634
P19821
[C@@H1][Branch1][#Branch2][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][#Branch1][NH0][CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][N][CH2][CH2][Ring2][Ring1][Branch2]
NC1C=CN([C@H]2CC[C@H](COP(O)O)O2)C(O)N1
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ALEEAPWPPPEGAFVGFVLSRKEPMWADLLALAAARGGRVHRAPEPYKALRDLKEARGLLAKDLSVLALREGLGLPPGDDPMLLAYLLDPSNTTPEGVARRYGGEWTEEAGERAALSERLFANLWGRLEGEERLLWLYREVERPLSAVLAHMEATGVRLDVAYLRALSLEVAEEIARLEAEVFRLAGHPFNLNSRDQLERVLFDELGLPAIGKTEKTGKRSTSAAVLEALREAHPIVEKILQYRELTKLKSTYIDPLPDLIHPRTGRLHTRFNQTATATGRLSSSDPNLQNIPVRTPLGQRIRRAFIAEEGWLLVALDYS...
3SYZ_3_k12
2
-5.5
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8761
P70949
[NH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
O=C(O)CN(CCO)CCO
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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
4Q6D_1_k12
0
-3.2
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
GdSlGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGpThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDqMfLaNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgArGpNnVrQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNrGrSgPgSdGdViYgQmCwAtMcRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIdDdYpDgCyViSyFt...
GSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
8DOX_2_k12
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Q9WYT0
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3S28_1_k12
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444205
P10480
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5XW6_1_k12
0
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259994
Q04771
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
NdTdKdYaNdKpEvFvLlLlYvLvAlGvFqVcDlSpDqGkSaIwIaAkQdIwKaPaNaQdSvVaKdFlKrHtRdLiQwLtTkFtDkVgTkQdKfTvQvRvRcWvFvLlDvKvLvVcDvErIlGvVhGfYdVkAdDdSdGpSrVmSiKmYtRmLdStEpIlKpPsLlHlNvFvLlTvQnLnQlPvFnLhKdLlKcQnKlQsAsNvLlVsLnKvIlIsEvQcLvPvSvAlKrEpSdPlDvKsFvLlEvVnClTvWsVnDvQvIsAcAvLsNdDpSdKdTpRdKdTdTgSsEvTnVsRvAvVsLvDvSd
NTKYNKEFLLYLAGFVDSDGSIIAQIKPNQSVKFKHRLQLTFDVTQKTQRRWFLDKLVDEIGVGYVADSGSVSKYRLSEIKPLHNFLTQLQPFLKLKQKQANLVLKIIEQLPSAKESPDKFLEVCTWVDQIAALNDSKTRKTTSETVRAVLDS
6FB0_2_k12
0
-2.8
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11036532
P07550
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
RdDdEpVcWvVlVvGvMlGvIvVvMlSvLvIlVlLvAlIlVqFvGlNlVvLlVlIvTvAlIcAvKpFdEpRvLnQvTaVlTlNsYvFlIvTnSlLlAsCvAlDlLnVcMlGsLpAqVaVsPvFqGlAsAvHcIvLsMvKvMwWhTdFpGfNlFvWsClElFvWsTqSlIsDlVlLlCsVlTlAlSnIlWlTsLlClVvIsAlVvDqRlYlFcAlIcTvSdPpFvKnYlQhSgLpLdTdKpNvKvAsRvVvIvIsLvMvVsWsIvVvSsGsLcTlSrFnLvPcIsQvMvHvWvYfRfAdTdHdQpEvAgIvNvCqYsApEd...
RDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIWTLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPS...
6PS6_3_k12
1
-8
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176
P0DTE8
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
AdVaKeIeGeIeIeGpGlTvGpLcDpDdPpEvIfLfEpGpRwTdEwKdYwVdDaTdPlFlGgKtPaSqDeAiLwIiLwGgKdIgKvNrVhDtCyVtLyLgAyRfHqGyRpQpHhTdIdMdPlSlKpVgNsYlQlAnNsIlWvAvLcKvEvEvGvChTqHaVyIeVyTeTeAeCwGaSfLlRdEpEvIqQdPfGlDeIkVeIfIeDfQaFeIdDeRaTaTdMrRdPdQqSeFpYdDpGcSpHgSvCvArRdGfVdCfHdIfPdMvApEgPlFaCqPvKvTlRlEvVlLlIvEvTlAcKvKvLvGvLgRrCyHhSsKyGfTy...
AVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLLARHGRQHTIMPSKVNYQANIWALKEEGCTHVIVTTACGSLREEIQPGDIVIIDQFIDRTTMRPQSFYDGSHSCARGVCHIPMAEPFCPKTREVLIETAKKLGLRCHSKGTMVTIEGPRFSSRAESFMFRTWGADVINMTTVPEVVLAKEAGICYASIAMATDYDCWKEHEEAVSVDRVLKTLKENANKAKSLLLTTIPQIGSTEWSETLHNLKNMAQFSVLLPAVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDC...
6DZ3_3_k12
0
-3.5
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174
Q51658
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4FA9_2_k12
0
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s38
P37063
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch2][Ring1][Branch1][C@H1][Branch1][Ring1][OH0][H][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][H]
CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCCCCCC
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6CQ8_3_k12
2
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444205
P00734
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3P6Z_2_k12
2
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O46043
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5VQA_1_k12
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311
Q09472
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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1EMD_1_k12
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753
V5BCL0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKKIAVLTSGGDSPGMNAAVRAVVRTAIYNEIEVYGVYHGYQGLLNDDIHKLELGSVGDTIQRGGTFLYSARCPEFKEQEVRKVAIENLRKRGIEGLVVIGGDGSYRGAQRISEECKEIQTIGIPGTIDNDINGTDFTIGFDTALNTIIGLVDKIRDTASSHARTFIIEAMGRDCGDLALWAGLSVGAETIVVPEVKTDIKEIADKIEQGIKRGKKHSIVLVAEGCMTAQDCQKELSQYINVDNRVSVLGHVQRGGSPTGADRVLASRLGGYAVDLLMQGETAKGVGIKNNKIVATSFDEIFDKFDYSLYELANKLS
5XZ8_2_k12
0
-3.4
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174
Q9UKK9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QJL_2_k12
0
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444205
P00157
[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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GPRVTVLVREFEAFDNAVPELVDSFLQQDPAQPVVVAADTLPYPPLALPRIPNVRLALLQPALDRPAAASRPETYVATEFVALVPDGARAEAPGLLERMVEALRAGSARLVAAPVATANPARCLALNVSLREWTARYGAAPAAPRCDALDGDAVVLLRARDLFNLSAPLARPVGTSLFLQTALRGWAVQLLDLTFAAARQPPLATAHARWKAEREGRARRAALLRALGIRLVSWEGGRLEWFGCNKETTRCFGTVVGDTPAYLYEERWTPPCCLRALRETARYVVGVLEAAGVRYWLEGGSLLGAARHGDIIPWDYDVDL...
6L7S_1_k12
0
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s644
P55245
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5ZTO_1_k12
1
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753
P00178
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6WGR_2_k12
0
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86566720
O96650
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Cc1ccc(C2CC2)c(-c2ccc3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
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8CBS_2_k12
1
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14418576
P24941
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445184
P01857
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5D4Q_4_k12
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s636
510758
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4L89_2_k12
1
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s558
P81371
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CN1CNC(Nc2ccc(CCN)cc2)=C(Cl)C1=O
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8F6G_1_k12
1
-7.3
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62356
O49686
[C@@][Branch1][C][FH0][Branch1][C][FH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C(F)(F)C(F)(F)F
MdVdGdGdVdVd
MVGGVV
8T82_1_k12
0
-1.9
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3776
356947
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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AEAQRSQLTSECEKLMRFLDQEERAAFSRLEDEEMRLEKRLLDNIAALE
7UG2_2_k12
0
-2.1
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174
P13369
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4Q62_1_k12
0
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8134
Q7VEV3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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7JTJ_1_k12
0
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174
P11309
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PCB_1_k12
0
-2.9
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174
P30656
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMGWLHPNDKVMGPGVSYLVRYMGCVEVLQSMRALDFNTRTQVTREAISLVCEAVPGAKGASRPLSSILGRSNLKFAGMPITLTVSTSSLNLMAADCKQIIANHHMQSISFASGGDPDTAEYVAYVAKDPVNQRACHILECPEGLAQDVISTIGQAFELR
4XWX_1_k12
0
-2.4
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8117
P50128
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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KNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTAKIWHLCAISLDRYVAIQNPSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEAQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLNSAVNPLVYTLFNKTYRSAFSRYIQCQYKEADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDADILVGQ...
8JT8_2_k12
0
-3.2
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444205
P03437
[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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STATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGIHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEKQT...
1HA0_1_k12
0
-4.4
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193758
P04746
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3OLG_3_k12
0
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176
Q9NZ08
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6VB6_2_k12
0
-3.7
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753
P9WQA9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6FDF_1_k12
0
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7AS3_1_k12
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s519
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7KDA_3_k12
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s611
Q9NRG4
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4C9H_2_k12
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92209620
Q3YU01
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Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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3D4D_1_k12
1
-7.4
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882019
P45481
[CH0][Branch1][Branch2][NH0][CH1][=CH1][CH1][=CH1][Ring1][Branch1][=CH1][CH1][=CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][CH1][=CH1][Ring1][P]
c1ccn(-c2ccc(N3CCOCC3)cc2)c1
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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRAL...
7BCC_1_k12
1
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s644
P00374
[CH3][CH0][=CH1][CH0][=CH0][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][Branch1][C][H][CH1][Ring2][Ring1][C][CH1][=CH1][Ring2][Ring1][=Branch1]
CC1=CC2=C(N3CCNCC3)C=C(C(F)(F)F)NC2C=C1
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4D4V_2_k12
1
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174
P0C0Y9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVTKVLLVLELQGLQKNMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGRDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRAPREPGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVDISSNTPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEA...
5IED_4_k12
0
-3.1
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s693
Q869N6
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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
TdKqPpLaDaGqIaNeVeLeDqFaTeHaVqAfAfGsPlAlCqTvQvMqMsGlFlLsGhAyNaVaIeKyIeEaRaRpGpScGgDhMvTqRqGpWpLpQaDpKdPpNpVgDgSrLpYsFqTwMqFsNfCwNsKyRaSfIaEyLfDdMlKlTdPpEvGnKvEvLvLvElQlMsIlKlKsAhDqVeMyVeEyNeFdGfPpGcAvLcDvRvMsGvFdTdWpEvYvIsQcEvLsNhPfRrVyIaLyAeSyVeKfGqYdAdEdGvHdApNcErHrLdKhVdYdEqNpVvAlQcCvSlGqGcAnAqAqTaTaGaFdWqDqGdPgPrTd...
TKPLDGINVLDFTHVAAGPACTQMMGFLGANVIKIERRGSGDMTRGWLQDKPNVDSLYFTMFNCNKRSIELDMKTPEGKELLEQMIKKADVMVENFGPGALDRMGFTWEYIQELNPRVILASVKGYAEGHANEHLKVYENVAQCSGGAAATTGFWDGPPTVSGAALGDSNSGMHLMIGILAALEIRHKTGRGQKVAVAMQDAVLNLVRIKLRDQQRLERTGILAEYPQAQPNFAFDRDGNPLSFDNITSVPRGGNAGGGGQPGWMLKCKGWETDADSYVYFTIAANMWPQICDMIDKPEWKDDPAYNTFEGRVDKLMDIF...
2VJO_3_k12
1
-8.1
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753
A0A096P8D3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6FUZ_1_k12
0
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8117
Q9I163
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6D0P_3_k12
0
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10218498
Q58085
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5UWA_1_k12
1
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s478
Q3UZZ6
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][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][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=C...
NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
2B36_2_k12
1
-10
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s143
P29474
[C@@H1][Branch2][Ring2][C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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GEAPNQALLRILKETEFKKIKVLGSFGTVYKGLWIPEGEKVKIPVAIKEATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDEDMDDVVDADEYLI
3VJO_1_k12
1
-7.4
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138550006
Q62005
[OH0][=CH0][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Branch2][CH2][CH0][Branch2][Ring1][C][NH0][C@@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][CH2][Ring1][O][=OH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Branch2][Ring1][Ring1][CH0][Branch1][#C][NH0][Branch1][C][H][CH2]...
O=C1CCc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)N1
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TTIVALKYPGGVVMAGDRRSTQGNMISGRDVRKVYITDDYTATGIAGTAAVAVEFARLYAVELEHYEKLEGVPLTFAGKINRLAIMVRGNLAAAMQGLLALPLLAGYDIHASDPQSAGRIVSFDAAGGWNIEEEGYQAVGSGSLFAKSSMKKLYSQVTDGDSGLRVAVEALYDAADDDSATGGPDLVRGIFPTAVIIDADGAVDVPESRIAELARAIIESRSTTIVALKYPGGVVMAGDRRSTQGNMISGRDVRKVYITDDYTATGIAGTAAVAVEFARLYAVELEHYEKLEGVPLTFAGKINRLAIMVRGNLAAAMQGL...
6WNK_3_k12
1
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149747430
O34453
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH2][CH2][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)CCC=C(C)C=CC1=C(C)CCCC1(C)C
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3HAR_1_k12
1
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s1
P02699
[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][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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7FJK_3_k12
2
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62551
P29274
[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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SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGEAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVN...
6FLD_4_k12
0
-4.9
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753
Q6WY08
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
5AL3_1_k12
0
-3.9
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2331
P0A2F8
[CH1][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0]
NC(=O)c1ccccc1
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EQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDY...
6SNX_1_k12
2
-6
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445184
P11609
[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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1JU2_5_k12
0
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446996
P09386
[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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2BOS_2_k12
0
-4.3
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174
P18670
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5MI4_1_k12
0
-3.1
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Q8Y8D7
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1D8E_1_k12
0
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5288834
Q60053
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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2D0H_2_k12
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76146
P00592
[CH1][=CH1][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][Ring1][=Branch2][=OH0]
COC1=CC(=O)C=CC1=O
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3HSW_1_k12
2
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s537
P18946
[ClH0][CH0][=CH0][Branch1][N][CH0][=CH0][Branch1][C][FH0][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][CH1][=CH0][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][P][NH0][CH2][CH2][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][CH2][CH2][Ring1][#Branch2][=CH0][Ring2][Ring1][C][CH2][Ring2][Ring1][=N]
CCC(=O)N1CCN(C2=C3CC(Cl)=C(c4ccccc4F)C=C3NCN2)CC1
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5V71_1_k12
1
-8.6
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174
P45857
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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HHHHMLLTDTQEQIREAARDFAQERLAPGAAARDREHAFPRAELTEMGALGFLGMLAPEEWGGSDLDMVAYALALEEIAAGDGACSTIVSVHSSVGCMPILRFGTEDQKRRFLPKMACGEWIGGFALTEPLKTRARLDGDHYVIDGSKQFITSGKNGNVVIVFAVTDPAAGKKGISAFIVPTDTPGYEVMSVEHKLGQHSSDTCALGFTNMRVPVENRLGAEGEGYKIALANLEGGRIGIAAQAVGMARAAFEAARDYARERITFGKPIIEHQAVAFRLADMATRIETARQMVLHAAALREAGKPCLTEASMAKLVASEM...
4U83_1_k12
0
-2.1
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8117
P11609
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3ARB_2_k12
0
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7QMF_1_k12
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984
P02699
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6PGS_1_k12
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B3PEE6
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3777159
P79800
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[NH3+]C(CO)(CO)CO
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s642
P82993
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NC1=C2NCN([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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4YAL_3_k12
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2787703
Q8Z8T1
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Cc1ccccc1NC(N)=S
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5ENB_2_k12
2
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914268
Q8IXJ6
[ClH0][CH0][=CH1][CH0][=CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH2][CH2][CH2][CH2][C@@H1][Ring1][#Branch1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][CH1][=CH1][Ring2][Ring1][Ring2]
NC(=O)[C@H]1CCCCc2c1[nH]c1ccc(Cl)cc21
HdMfEdRfLqLfDpEdLqTaLlElGsVvAlRvYsMcQvSdEpRlCqRqRaVeIeCeLeVeGeAdGlIqScTvSvAqGpIdPaDdFaRdSdPdSpTrGhLqYqDnNpLlEvKvYvHpLdPpYgPsElAlIlFqEaIvSvYsFcKqKvHpPvEqPsFvFlAvLvAcKlEvLpYvPvGdQdFtKaPgTaIlClHlYlFlMvRvLvLcKvDvKvGnLhLyLpRaCyYeTyQcNdIqDpTcLnEnRvIlAsGpLdEdQpEnDrLyVdEnAfHqGaTyFqYqTkSkHfCfVpSdApSvCpRtHdEiYdPgLnSvWlMvKvEvKcIs...
HMERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDA
5D7Q_2_k12
1
-10
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176
Q8TF76
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
SdLvLvEcFlGqRvMlIlLcElEqTaGvKdLgAcIpPqSqYfSlSfYfGfCqYpCtGnWhGhGaKfGaTdPqKdDdAqTlDsRvClCsFnVqHlDvCvCqYvGvNvLcPvDvCdNdPlQvSdDdRdYfKdYwKdRaVdNpGnAaIiVgCgEdKdGdTdSpChEsNrRsIsCvEvCsDsKsAsAsAsInCsFcRnQvNvLvNvTvYrSdKnKvYgMgLvYhPdDnFvLvCgKdGhEhLdKpCd
SLLEFGRMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPQSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC
1OYF_1_k12
0
-2.1
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
Q7KZF4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdVkQaRkGfIaIfKlMfVaLaSfGfCrAqItIwVgRwGnPvPgPdEiRaQtIeNhLeSpNqIkRtAaGwNgLaAwRdRdAdApKhDtTdPwDtEaPfWlArFvPvAlRrEvFvLcRlKvKvLgIhGgKaEmVkCmFwTdIfEpNdKaTdPpQvGgRhEtYyGtMwIiYaLrGdKdDdTpNpGhErNtIvAvElSvLcVlAlEqGvLsAmTaRgRpNpNdPdEvQnNvRsLsSvEvCsEnEvQnAnKlAvAvKqKhGgMpWnShEpGdNrGrSpHvTvIiRaDpLaKaYaTfIdEdNdPfRqHvFvVlDvSvHcHvQqKd...
TVQRGIIKMVLSGCAIIVRGPPPERQINLSNIRAGNLARRAAKDTPDEPWAFPAREFLRKKLIGKEVCFTIENKTPQGREYGMIYLGKDTNGENIAESLVAEGLATRRNNPEQNRLSECEEQAKAAKKGMWSEGNGSHTIRDLKYTIENPRHFVDSHHQKPVNAIIEHVRDGSVVRALLLPDYYLVTVMLSGIKCPTFRTPEPFAAEAKFFTESRLLQRDVQIILESCHNQNILGTILHPNGNITELLLKEGFARCVDWSIAVYTRGAEKLRAAERFAKERRLRIWRDYV
7KNX_2_k12
0
-4
[0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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s597
O81395
[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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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EKNVSIVVAASVLSSGIGINGQLPWSISEDLKFFSKITNNKCDSNKKNALIMGRKTWDSIGRRPLKNRIIVVISSSLPQDEADPNVVVFRNLEDSIENLMNDDSIENIFVCGGESIYRDALKDNFVDRIYLTRVALEDIEFDTYFPEIPETFLPVYMSQTFCTKNISYDFMIFEKQEKKLKSIDDTVDLLGEIFGIRKMGNRHKFPKEEIYNTPSIRFGREHYEFQYLDLLSRVLENGAYRENRTGISTYSIFGQMMRFDMRESFPLLTTKKVAIRSIFEELIWFIKGDTNGNHLIEKKVYIWSGNGSKEYLERIGLGHR...
6PF7_4_k12
1
-10.6
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8172
O05394
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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TTFVALYDYESRTETDLSFKKGERLQIVNNTEGNWWLAHSVTTGQTGYIPSNYVAPSTTFVALYDYESRTETDLSFKKGERLQIVNNTEGNWWLAHSVTTGQTGYIPSNYVAPS
7NET_2_k12
0
-4.8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0]
s703
P0DTC1
[OH0][=CH0][CH0][Branch1][#C][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][NH1][NH0][Branch1][C][H][H][=CH0][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][Branch1][Branch2][CH1][=CH0][Branch1][C][CH3][CH1][=CH2][SH0][Ring2][Ring1][#Branch1]
C=CC(C)=C[C@@]1(C)SC(=O)C(CCCCNNN)=C1O
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SQPSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAVIGLQLGARAGVMTPVSAQSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPADIDHVNAHGTATPIGDAA...
4C71_4_k12
1
-7.9
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE
4NUC_1_k12
0
-2.5
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174
Q06486
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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LRVGNRYRLGRKIGSDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
6RU6_1_k12
0
-2.1
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s786
P0C0Y9
[C@H1][Branch2][Ring1][#Branch1][CH0][=CH1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H][C@H1][Branch2][Ring1][#Branch1][CH0][=CH1][CH1][=CH1][CH0][Branch1][=N][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2][=CH1][Ring1][=C][C...
COc1cccc(-c2cccc([C@@H]3C[C@H]3C3=CC(=O)N(C)C(N)N3)c2)c1
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GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEFPDGFWLGEQLVCWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVV...
3VV7_2_k12
1
-9.1
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6503
Q16875
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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2ZPI_1_k12
0
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709
O60885
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COc1cc(C=CC(=O)O)ccc1O
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6HOV_2_k12
2
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