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
679
Q8CM25
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
5V67_3_k12
0
-2
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162952739
P27708
[C@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=...
CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
3ASO_3_k12
2
-6.2
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8172
P00509
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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ENPYERGPDPTESSIEAVRGPFAVAQTTVSRLQADGFGGGTIYYPTDTSQGTFGAVAISPGFTAGQESIAWLGPRIASQGFVVITIDTITRLDQPDSRGRQLQAALDHLRTNSVVRNRIDPNRMAVMGHSMGGGGALSAAANNTSLEAAIPLQGWHTRKNWSSVRTPTLVVGAQLDTIAPVSSHSEAFYNSLPSDLDKAYMELRGASHFVSNTPDTTTAKYSIAWLKRFVDNDLRYEQFLCPAPDDFAISEYRATCPF
7E31_1_k12
0
-3.7
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447053
Q9Y233
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4D6F_1_k12
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9859136
O24313
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CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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2ZMK_1_k12
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174
Q06187
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5FZM_1_k12
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6503
Q9NRG4
[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
RdAdEdLqGpGqLkEdRwFdCqSdPpGpKfGgRiGaLmRaAgLqQaPkFaQaVqGqDdLwLsFdSkCaPfAfYlAfYkVaLwTdVqNvEcRaGqNqHaCqEgYqCqFrTdRgKdEhGdLwSdKaCdGpRqCqKrQrAgFtYhCnNdVvEvCsQvKvEvDcWcPlMlHcKvLlEcCrSvPlMcVvVvFcGpEvNpWpNdPqSpElTlVlRsLrTvAvRrInLqAsKsQcKvIvHpPvEdRdTdPsSlEaKrLpLfAdVlKvEpFaEdSlHcLlDvKvLdDdNvEvKvKvDvLvIlQvSvDsIvAvAsLnHcHvFrYrSvKv...
RAELGGLERFCSPGKGRGLRALQPFQVGDLLFSCPAYAYVLTVNERGNHCEYCFTRKEGLSKCGRCKQAFYCNVECQKEDWPMHKLECSPMVVFGENWNPSETVRLTARILAKQKIHPERTPSEKLLAVKEFESHLDKLDNEKKDLIQSDIAALHHFYSKHLEFPDNDSLVVLFAQVNCNGFTIEDEELSHLGSAIFPDVALMNHSCCPNVIVTYKGTLAEVRAVQEIKPGEEVFTSYIDLLYPTEDRNDRLRDSYFFTCECQECTTKDKDKAKVEIRKLSDPPKAEAIRDMVRYARNVIEEFRRAKHYKSPSELLEICE...
5WCG_1_k12
0
-3.6
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174
P01857
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdAwRqIkGfEwVdKwRdEdTdKlEfTkNtVkSiVkKiIkNtLlDqGaHqGlVaSqDaSdSdTqGvIdPvFlLvDsHvMlLsDsQlLlAsSvHqGlLvFmDrViHhVmRdAmTdGgDdTcHvIvDpDcHqHvTsNlElDvVhAlLlArIlGlTqAgLlLqKrAsLcGpElRvKfGqIfNpRqFkGfDwFdTwAfPfLdDvEfAwLiIkHiVkSiLkDgLlSpGlRaPfYdLeGaYdNdLdEdIqPpTdQqRqVdGpTnYdDgTvQvLsVlEvHsFsFnQnSsLsVsNvTsSnGsMmThLmHyImRdQtLpAgGdKhNhSn...
SARIGEVKRETKETNVSVKINLDGHGVSDSSTGIPFLDHMLDQLASHGLFDVHVRATGDTHIDDHHTNEDVALAIGTALLKALGERKGINRFGDFTAPLDEALIHVSLDLSGRPYLGYNLEIPTQRVGTYDTQLVEHFFQSLVNTSGMTLHIRQLAGKNSHHIIEATFKAFARALRQATESDPRRGGTIPSSKG
5EKW_1_k12
0
-1.9
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s1081
P74102
[CH1][=Branch2][Ring2][C][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH2][CH2][C@][Ring1][Branch2][Branch1][C][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH2][CH1][=CH1][CH1][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][C...
CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)CC=CC(C)C=CC1=C(C)CCCC1(C)C
FdTdIqDvSvAlRvGcIpFpPvNvTfLaAfAqDcVvVlPvAvTlIlAvRlFlSlQvLfNqAlElDlQnLvAvLlIvWlFvAlYvLvEvMvGvKvTqLfTdIfAdAaPqGdApAqSlMcQvLlAcEvNvAvLlKvEvIlQlApMdGdPqLvQvQnTvQvAlMsCsDcLqAlNnRqAhDdTdPpLsClRlTsYlAlSqWeSfPlNsIsKlLvGnFsWvYvRvLvGsEvLcMlEvQvGpFsVhArPhIsPdAdGpYdQdLhSdApNsAsNvAvVsLsAvTvIlQvGpLaEaSpGlQsQnIvTsVsLvRsNvAsVsVnDpMtGg...
FTIDSARGIFPNTLAADVVPATIARFSQLNAEDQLALIWFAYLEMGKTLTIAAPGAASMQLAENALKEIQAMGPLQQTQAMCDLANRADTPLCRTYASWSPNIKLGFWYRLGELMEQGFVAPIPAGYQLSANANAVLATIQGLESGQQITVLRNAVVDMGFTGKRIAEPVVPPQDTASRTKVSIEGVTNATVLNWMDNLNANDFDTLIELFTSDGALQPPFQRPIVGKENVLRFFREECQNLKLIPERGVTEPDGFTQIKVTGKVQTPWFGGNVGMNIAWRFLLNPEGKIFFVAIDLLASPKELL
6T6K_2_k12
1
-17.1
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174
P02879
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6OCD_1_k12
0
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174
F4J469
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4EV1_1_k12
0
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174
P0DP35
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PJ1_1_k12
0
-3.4
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s80
P02945
[P@][=Branch1][C][=OH0][Branch1][C][OH1][Branch2][Ring2][P][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][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][=CH1][CH1][=CH1][Rin...
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
AdDdTdPpLdRdLdLdSdSdVdHdYdLdTdDlGvErLvPcQvLlYdDaYdPdDpDdGfTfWaLeReAeNeFaIeSdSeLpDvGqGfArTdVdDpGpThSnGpAvMqAdGdPpGcDpRvFsVvFvNlLvLlRqElLrAfDqVeIeVeVeGeVpGvTvVlRcYdSaGaVdRdMdGdVpVvQsRqQvHvRqQvAvRvGvQhShEsVgPhQaLyAeIyVeTdRaSvGlRpLdDaRlDdMgArVnFqTpRrTyEpMdAqPhLeVyLeTyTfTqAvVcAqDvDvTsRcQvRrLnApGpLrAhEhVyIhAhCaSdGdDpDpPrGrTg...
ADTPLRLLSSVHYLTDGELPQLYDYPDDGTWLRANFISSLDGGATVDGTSGAMAGPGDRFVFNLLRELADVIVVGVGTVRYSGVRMGVVQRQHRQARGQSEVPQLAIVTRSGRLDRDMAVFTRTEMAPLVLTTTAVADDTRQRLAGLAEVIACSGDDPGTVDEAVLVSQLAARGLRRILTEGGPTLLGTFVERDVLDELCLTIAPYVVGGLARRIVTGPGQVLTRMRCAHVLTDDSGYLYTRYVKT
4XRB_1_k12
1
-9.9
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174
O05234
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdQcQvLlNvRvLvLqLlEqWlIvGlAvWlDcPpFpGvLpGhKsDpApYcDpVpElAsAvSqVlLsQvAvVlYvEvTdElDdAlRlTsLsAlAvRsIsQqSvIsYvEcFvAvFpDvEdPgIdPpFsPvHsCsLsKvLsAsRvRvLsLsEvLsKvQvAvAvSd
GQQLNRLLLEWIGAWDPFGLGKDAYDVEAASVLQAVYETEDARTLAARIQSIYEFAFDEPIPFPHCLKLARRLLELKQAAS
1U84_1_k12
0
-2.2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0]
s773
O96017
[CH0][Branch1][S][CH0][Branch1][N][NH0][Branch1][C][H][CH1][=CH1][NH0][Branch1][C][CH3][CH3][=OH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][CH0][Branch1][S][CH0][=CH0][CH0][=Branch1][Branch1][=CH1][SH0][Ring1][Branch1][OH0][CH2][CH2][OH0][Ring1][Branch2][=CH1][Ring2][Ring1][N]
CN(C)C=CNC(=O)C1=C(N)NCC(c2scc3c2OCCO3)=C1
MdSdVdYdPdKvAvLvRvDvEfYwIdMwSdKdTaLpGdSdEhVkKtLwAiFaEgRpKvTvCrKdKiVkAiIkKdIkIaSaKdPpAcLvNlVvEvTvEqIqEvIvLlKdKpLdNdHdPqCqIaIkKhIwKdNdFwFdDdAdEnDiYiYiItViLtEhLdMqEaGqGaEfLqFcDvKcVlVpGpNlKrRaLdKdEpAlTlClKlLlYaFlYlQsMvLlLvAqVlQvYsLqHvEvNqGqIkIaHqRlDdLdKdPrEnNqVwLgLfSnShQvEpEsDlCtLgIiKhIgTgDdFsGsHvSmKdIgLhEcTvSvLlMvRvTvLvCv...
MSVYPKALRDEYIMSKTLGSEVKLAFERKTCKKVAIKIISKPALNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
2WTJ_2_k12
1
-8
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753
O60885
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5CY9_2_k12
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174
Q05957
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4WKW_1_k12
0
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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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3ZRB_2_k12
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Q9UIF8
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s661
P36837
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8CLQ_1_k12
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O07535
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SGLNIKENDLPGIGKKFEIETRSHEKMTIIIHDDGRREIYRFNDRDPDELLSNISLDDSEARQIAAILGGMVYKPQALESIEMAFSDLIIEWFKVEKGAKSIGRTLGELDVRQNYDVTVIAIIKHNQEKLLNPGADSIIEENDTLVLSGERKHLKKLIHDGLNIKENDLPGIGKKFEIETRSHEKMTIIIHDDGRREIYRFNDRDPDELLSNISLDDSEARQIAAILGGMVYKPQALESIEMAFSDLIIEWFKVEKGAKSIGRTLGELDVRQNYDVTVIAIIKHNQEKLLNPGADSIIEENDTLVLSGERKHLKKLIHDF
7AGV_2_k12
1
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139592523
P0AEG4
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O=C(O)Cc1coc2cc(Oc3ccccc3)ccc12
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6POI_1_k12
1
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6914651
P02945
[CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][=C]
N[C@H]1CO[C@H](CO)[C@@H](O)C1
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2GRX_5_k12
0
-3
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8631
Q8L0X4
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O=C(O)c1cc(I)cc(I)c1O
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4LUH_3_k12
2
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679
P11838
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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3PI0_2_k12
0
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s755
P24941
[CH0][Branch1][Ring1][CH2][CH3][=CH0][NH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][Ring1][Branch2][CH0][Branch2][Ring1][C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][NH0][Branch1][Ring1][OH0][H][CH2][Ring1][Branch2][=CH1][CH1][Branch1][=N][NH0][CH2][CH2][CH2][CH2][C@H1][Ring1][=Branch1][CH2][CH2][OH0][H][NH0][Ri...
CCC1=C2NC(N3CCCC[C@H]3CCO)C=C(NCC3=CC=CN(O)C3)N2NC1
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8FOW_3_k12
1
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46936292
Q8CM25
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5H2F_10_k12
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971
P14618
[CH0][=Branch1][C][=OH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
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8HMU_2_k12
0
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445184
P03442
[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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STATLCLGHHAVPNGTIVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGRACTLIDALLGDPHCDVFQNETWDLFVERSNAFSNCYPYDIPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSSACKRGPANGFFSRLNWLTKSESAYPVLNVTMPNNDNFDKLYIWGVHHPSTNQEQTNLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGQPGRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEK
1MQN_5_k12
0
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174
Q8Y8D7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3GGD_1_k12
0
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445184
Q70KY3
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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2IH8_2_k12
0
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679
P11914
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
GdAaMpAfPaSaYeRaVeKdRaMdDqIlAlKpNdDpEfEqCeVeVeNaAlAaNaPqRqGlLdPcGdDdGdVnCsKvAsVcYcKvKnWqPvEvSqFsKpNpSqAhThPdVqGlTaAwKdTwVrMqCrGpTnYhPiVyIiHyAfVyGqPaNqFcSvNpYdTpEpSvEvGsDlRvEsLlAlAsAsYlRlEnVvAlKvEvVcTvRvLsGpVtNqSaVyAeIyPeLqLhScTqGpVnYsSvGsGpKdDhRcLlTvQsSsLvNvHsLnFcTvArMcDvSpTpDrAhDhVyVyIyYyChRhDdKpEvWsEnKvKvIsSrEvAvIrQv...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRTGAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISE...
7H72_1_k12
0
-1.6
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174
P11712
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdLvLdApEdFdPdTqCaPdRaDdEpKvDrRhPhRfVaFwTdAdAfSwGfAqWwLtTaDtEpSvGrFdRiWfIgDaFqDcNlAvRpGqSlIqLfLaGgHpGpDpPpVqVlAvEvAlVlAvRcAlAvTvGqAvDqGhTdAlTvGdWdSgRcRlVvDvAlVlLfEvRlLqHcAvLfCaGnGaEdVgVkGdLkFdRqSaGqTlAvAaVvRvAlAlVlLvAlVlRcEvAlTlGvRaPqLaLeLeSeAfGfYdHrGdYdDdPpMcWpYdPdSqEpAdPaLpEdPaNhApDrGrVyVhDyFpFqFlDdLvGvLsLvRvEvLvLlRv...
SLLAEFPTCPRDEKDRPRVFTAASGAWLTDESGFRWIDFDNARGSILLGHGDPVVAEAVARAATGADGTATGWSRRVDAVLERLHALCGGEVVGLFRSGTAAVRAAVLAVREATGRPLLLSAGYHGYDPMWYPSEAPLEPNADGVVDFFFDLGLLRELLRAPERVAAVVVSPDHMHLSPGWYRELRRLCSAAGVVLVADEVKVGLRYAPGLSTAELLAPDVWVVAKGMANGHAVSAVGGSRRLLKPLKEVSFTSFFEPTILAAADAALARVATGEPQRAVREAGDRFLRHARKALDDASLPVEIAGDGTFFQFVPATEEL...
6CBN_1_k12
0
-3.1
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174
P29475
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdNpPlIqFdTfDpVfFfTwAfAqPwAeAwLdVdHdKpGqRkViYkLiYkAtGwRtDfEdAdPpDaNfTpTdFdFtVdMtNfEfWiLwViYwSmSdDnDfMvArNdWiEdAtHpGgPtGqLgRtAqKvDlFqTvWqAfKpGgDdAfWdAhSwQyVwIdEdRdNpGqKkFiYkWiYwVtTwVtRqHgDpDpTvKqPgGaFiAfIiGfViAwVmGaDnSdPsIsGgPnFiKhDgApLpGsKdAtLqIgTtNqDvMvTdTpDpTdPpIdDrWhDfDhIgDaPwSeVwFdIqDdDpDvGrQwAiYkLiFwWfGtNaTpRwPtRw...
ENPIFTDVFTAAPAALVHKGRVYLYAGRDEAPDNTTFFVMNEWLVYSSDDMANWEAHGPGLRAKDFTWAKGDAWASQVIERNGKFYWYVTVRHDDTKPGFAIGVAVGDSPIGPFKDALGKALITNDMTTDTPIDWDDIDPSVFIDDDGQAYLFWGNTRPRYAKLKKNMVELDGPIRAIEGLPEFTEAIWVHKYQDNYYLSYAMGFPEKIGYAMGKSIKGPWVYKGILNEVAGNTPTNHQAIIEFNNKHYFIYHTGAGRPDGGQYRRSVSIDELFYNPDGTIKRIVMTTEGVAPNKS
3QEF_2_k12
0
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3JTX_2_k12
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440552
F2Z266
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3QDW_1_k12
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867
Q9EVR0
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7NAY_4_k12
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9899398
P22557
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753
O07608
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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Q01782
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA
1E92_3_k12
0
-2.3
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s215
P62994
[C@@H1][Branch2][Ring1][Ring1][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Branch1][Ring2][CH2][OH0][H][CH2][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH0][Ring1...
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
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FRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRAVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
8E4R_1_k12
1
-7.4
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174
P30363
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7K6R_2_k12
0
-2.5
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753
Q8L940
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SPFSVKVGLAQMLRGGVIMDVVNAEQARIAEEAGACAVMALERVPADIRAQGGVARMSDPQMIKEIKQAVTIPVMAKARIGHFVEAQILEAIGIDYIDESEVLTLADEDHHINKHNFRIPFVCGCRNLGEALRRIREGAAMIRTKGEAGTGNIIEAVRHVRSVNGDIRVLRNMDDDEVFTFAKKLAAPYDLVMQTKQLGRLPVVQFAAGGVATPADAALMMQLGCDGVFVGSGIFKSGDPARRARAIVQAVTHYSDPEMLVEVSCGLGEAMVGISPFSVKVGLAQMLRGGVIMDVVNAEQARIAEEAGACAVMALERVPA...
5LNW_2_k12
0
-3
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s526
P0DOX7
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CC1=C(c2ccccc2)C(C2NNNN2)=C(N(C)C(C)C)NC1C1CCCC1
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DAFVGTWKLVSSENFDDYMKELGVGFATRKMGGMAKPNCIISVNGDVITIKTESTLKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVQVQKWDGKSTTIKRKREDDKLVVECVMKGVTCTRVYERA
7FWV_1_k12
1
-8.8
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156613438
P51955
[CH0][=Branch1][C][=OH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][SH0][H][C@@H1][Branch1][P][C@][Branch1][C][CH3][Branch1][C][CH3][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][H]
CC(C)(COP(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
AdDfPlLlDvHvLvAdDvKqLfFfHdSdMpGpSfDfGqVdYtAdRgTdApLlYlEvSlIqVlEvRlLvAvAvLlIvTvSvHpRdEdApGqTaEaAeLdReFdPePqVkMdSfRpAvQlLvEvKlSlGcYcLcKqSfFcPvNqLfLwGaCfVdCkGdLqHpGdTdEpRvElIqNvAvAlVvSvRcFvDvAvGvGhDhWsTcTvSnLiSdPtAdDrLmVtLgSaPaAaAfCpYsPvVvYlPlIvAlAlSvRvGaPaLaPdKpGlGfLhRkFyDwVyAkAyDfCgFaRtRpEdPgSdKnHdLqDlRhLhQrStFfRiMkRiEk...
ADPLDHLADKLFHSMGSDGVYARTALYESIVERLAALITSHREAGTEALRFPPVMSRAQLEKSGYLKSFPNLLGCVCGLHGTEREINAAVSRFDAGGDWTTSLSPADLVLSPAACYPVYPIAASRGPLPKGGLRFDVAADCFRREPSKHLDRLQSFRMREYVCIGTPDDVSDFRERWMVRAQAIARDLGLTFRVDYASDPFFGRVGQMKAVSQKQQQLKFELLIPLRSEEQPTACMSFNYHREHFGTTWGIQDANGEPAHTGCVAFGMDRLAVAMFHTHGTDLSAWPAKVRDILGLDVRNRIIKLVKGILEQNALAADVT...
4H2T_1_k12
2
-6.1
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447905
P43496
[NH0][Branch2][Ring1][Branch1][CH2][C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch2][Ring1][Branch1][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH0][Ring1][#Branch2][ClH0][CH2][CH2][...
O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
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KKGPAPKMLGHELCRVCGDKASGFHYNVLSCEGCKGFFRRSVVRGGARRYACRGGGTCQMDAFMRRKCQQCRLRKCKEAGMREQCVLSEEQIRKKKIRKQQQQESQSQSQSPVGPQGSSSQGSGEGEGVQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRI...
4NQA_2_k12
1
-12.9
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s690
P03116
[CH1][Branch2][Ring1][C][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][Ring1][=Branch1][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][N][H]
C[C@@H](O)[C@H](N)C1NC(Cc2c[nH]c3ccccc23)C(=O)N1CC=O
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MVSKGEELFGGIVPILVELEGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKQHDFFKSVMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYISHNVYITADKQKNGIKANFKARHNITDGSVQLADHYQQNTPIGDGPVILPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGI
4H47_2_k12
0
-4
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6228
P9WHU1
[NH0][Branch1][C][CH3][Branch1][C][CH3][CH1][=OH0]
CN(C)C=O
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MEQAMRERSELARKGIARAKSVVALAYAGGVLFVAENPSRSLQKISELYDRVGFAAAGKFNEFDNLRRGGIQFADTRGYAYDRRDVTGRQLANVYAQTLGTIFTEQAKPYEVELCVAEVAHYGETKRPELYRITYDGSIADEPHFVVMGGTTEPIANALKESYAENASLTDALRIAVAALRAGSGVASLEVAVLDANRPRRAFRRITGSALQALLV
6OCZ_3_k12
0
-2.6
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444885
P17865
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7BO4_1_k12
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679
P19491
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4DUV_1_k12
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444205
A0A452E9Y6
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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SWEVGCGAPVPLVTCDEQSPYRTITGDCNNRRSPALGAANRALARWLPAEYEDGLAVPFGWTQRKTRNGFRVPLAREVSNKIVGYLDEEGVLDQNRSLLFMQWGQIVDHDLDFAPETELGSSEHSKVQCEEYCVQGDECFPIMFPKNDPKLKTQGKCMPFFRAGFVCPTPPYQSLARDQINAVTSFLDASLVYGSEPSLASRLRNLSSPLGLMAVNQEAWDHGLAYPPFNNVKPSPCEFINTTAHVPCFQAGDSRASEQILLATVHTLLLREHNRLARELKRLNPHWDGEMLYQEARKILGAFIQIITFRDYLPIVLGSE...
2E9E_3_k12
0
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64947
Q6B0I6
[C@@H1][Branch1][Ring1][OH0][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][Ring1][P]
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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1GZ1_4_k12
2
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7156967
P33517
[C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH3]
CCCC[C@H](O)[C@@H](O)CO
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LEIIGRPQPGGTGFQPSASPVATQIHWLDGFILVIIAAITIFVTLLILYAVWRFHEKRNKVPARFTHNSPLEIAWTIVPIVILVAIGAFSLPVLFNQQEIPEADVTVKVTGYQWYWGYEYPDEEISFESYMIGSPATGGDNRMSPEVEQQLIEAGYSRDEFLLATDTAMVVPVNKTVVVQVTGADVIHSWTVPAFGVKQDAVPGRLAQLWFRAEREGIFFGQCSELCGISHAYMPITVKVVSEEAYAAWLEQHHHH
3OMI_3_k12
0
-3.7
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s365
P30656
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4QLS_1_k12
1
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s214
Q27049
[CH2][Branch1][S][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCC=CCCCCCC(=O)OC[C@@H](O)CO
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7AC6_1_k12
0
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90655273
P0DTC1
[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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7KG3_2_k12
2
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867
P03372
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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5A4P_2_k12
0
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679
P00374
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3TXF_2_k12
0
-2.4
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s17
Q12931
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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3V8I_1_k12
2
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6XG5_1_k12
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O88427
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7H8J_2_k12
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s640
A0A0F7KYQ8
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5AAB_1_k12
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867
A0A5S9I252
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7W5H_1_k12
0
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157010397
P67963
[NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][C@@H1][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][H][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][C@H1][Branch2][Ring1][#C][CH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH2][NH0][Branch1][...
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CN)C[C@@H]1CCNC1=O)C2(C)C
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHVGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
9AUL_1_k12
1
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90911947
P11838
[NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH2][CH0][Ring1][=Branch1][=CH1][NH0][Ring1][#Branch2][H]
C1=CCC2=CNNC2=C1
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5QUS_2_k12
2
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90655273
P49610
[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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4FAN_1_k12
0
-3
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s245
A8Z0K3
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O[C@H]1[C@H](O)[C@@H](COS(O)(O)O)OC[C@@H]1NS(O)(O)O
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4QFJ_2_k12
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15600
P29017
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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6C09_3_k12
2
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702
746520
[OH0][Branch1][C][H][CH2][CH3]
CCO
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6US7_1_k12
0
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157049328
Q8BHN3
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N[C@H]1CC[C@H](NC(=O)[C@]23C[C@@H]4C[C@](c5ccccc5)(C2)C[C@@](c2ccccc2)(C4)C3)CC1
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7LYY_4_k12
1
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s478
P44886
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RQSKGVLLLRTLAMPSDTNANGDIFGGWIMSQMDMGGAILAKEIAHGRVVTVAVESMNFIKPISVGDVVCCYGQCLKVGRSSIKIKVEVWVKKVASEPIGERYCVTDAVFTFVAVDNNGRSRTIPRENNQELEKALALISEQFTDKNGRQSKGVLLLRTLAMPSDTNANGDIFGGWIMSQMDMGGAILAKEIAHGRVVTVAVESMNFIKPISVGDVVCCYGQCLKVGRSSIKIKVEVWVKKVASEPIGERYCVTDAVFTFVAVDNNGRSRTIPRENNQELEKALALISEQ
1YLI_2_k12
2
-6.7
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6999803
Q5R5H1
[CH2][Branch1][=Branch2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
CCCC(=O)OC[C@H](O)CO
KdGlEvEvLlFqTqGdVkVaPkIaLwVeEkLeDwGeDaVaNaGnHdKtFwSiVkRiGkEiGfEiGaDhAlTcNqGqKkLtTwLmKkFmIfCtTpTvGfKaLdPqVwPaWpPvTvLcVpTvTvLrVaQcClFsSaRhYePdDpHvMfKvRlHqDrFqFqKsSqAlMpPqElGfYwVkQkEwRkTwIkSdFwKvDvDaGkTiYkKtTkRiAwEtVfKhFdEdGpDrThLtVyNiRyImEyLiKyGiIdDgFgKdEcDcGdNcItLsGvHvKqLfEdYdNfSdTfWfGaSaPlGfWvVvRlLvAvLlClLvTlGlLlVvLlSl...
KGEELFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKRHDFFKSAMPEGYVQERTISFKDDGTYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNSTWGSPGWVRLALCLTGLVLSLYALHVKAARARDRDYRALCDVGTAISCSRVFSSRWGRGFGLVEHVLGQDSILNQSNSIFGCIFYTLQLLLGCLRTRWASVLMLLSSLVSLAGSVYLAWILFFVLYDFCIVCITTYAINVSLMWLSFRKVQENSHNVYITADKQKNGIKANFKIRHNVED...
6WV3_2_k12
2
-5.2
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s144
P0A1F6
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
GdTaAfTfYfFdQqSdSfDcEpHvGdFfSfMlYfYdKaPdQpVaGaFfVfGfDfPwMaPwFdYqDdPpVvAvKlDwFiKkViMwYtLfQgDqYhRvPpNaPdEpAqTaYgHrPaIiFwGiVwAiTdKrDfGsAgTgYiEdSgLlGgEgLaIgSgCaGdGdRnDaEdQqDqAsAdIkGaTaGeGyTwIdYaNdPpAvDvKqLkYiYkTtFkYtTwGgNaKgFhKpPdSdSpDpQaNaArQiVwViMfVmAwTiSdPnDpFsKnThWiTdKtNdRpTpFdYtLhKaGqDvTvYpGqYwDgKrNyDqFwRgDhPwFyLwFdQa...
GTATYFQSSDEHGFSMYYKPQVGFVGDPMPFYDPVAKDFKVMYLQDYRPNPEATYHPIFGVATKDGATYESLGELISCGGRDEQDAAIGTGGTIYNPADKLYYTFYTGNKFKPSSDQNAQVVMVATSPDFKTWTKNRTFYLKGDTYGYDKNDFRDPFLFQTEDGVYHMLIATRKNGKGHIAEFTSADLKEWESAGTFMTMMWDRFYECPDVFKMGDWWYLIYSEQASFMRKVQYFKGRTLEDLKATTANDAGIWPDNREGMLDSRAFYAGKTASDGTNRYIWGWCPTRAGNDNGNVGDVEPEWAGNLVAQRLIQHEDGTL...
6R3R_2_k12
2
-5.3
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1268778
P0A525
[SH0][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][Ring1][=C]
O=C(O)[C@@H]1CS[C@H](C(=O)O)N1
MdTdGlRvEvIlLvEvKcLlEvRvRvEvFlTdRlEvVsLlKlEvAlLlSpIdNdDdRpGvFsNlEvAvLlFlKqLvAqDlEvIlRqRcKvYqVpGnDqEaVfHaIeReAaIeIaEaFfSwNlVaCaRpKfNaCqLqYqCfGcLsRgRpDpNqKpNpLfKdRtYdRgMdTdPlEvEvIvVlEvRlAlRvLvAvVvQvFvGpAhKqTeIyVeLyQhSyGhElDdPpYpYcMpPqDpVsIlSlDvIsVlKlEsIsKvKvMsGvVhAaVyTeLySeLrGeEaWdPdRlEvYsYlElKsWnKvEvAsGpAhDaRaYyLeLqRaHl...
MTGREILEKLERREFTREVLKEALSINDRGFNEALFKLADEIRRKYVGDEVHIRAIIEFSNVCRKNCLYCGLRRDNKNLKRYRMTPEEIVERARLAVQFGAKTIVLQSGEDPYYMPDVISDIVKEIKKMGVAVTLSLGEWPREYYEKWKEAGADRYLLRHETANPVLHRKLRPDTSFENRLNCLLTLKELGYETGAGSMVGLPGQTIDDLVDDLLFLKEHDFDMVGIGPFIPHPDTPLANEKKGDFTLTLKMVALTRILLPDSNIPATTAMGTIVPGGREITLRCGANVIMPNWTPSPYRQLYQLYPGKICVFEKDTACI...
5FF2_2_k12
2
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s614
P9WNY5
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1QU2_1_k12
1
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174
P00760
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4ABD_1_k12
0
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s275
255665
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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MRIILLGAPGAGKGTQAQFIMEKYGIPQISTGDMLRAAVKSGSELGKQAKDIMDAGKLVTDELVIALVKERIAQEDCRNGFLLDGFPRTIPQADAMKEAGINVDYVLEFDVPDELIVDRIVGRRVHAPSGRVYHVKFNPPKVEGKDDVTGEELTTRKDDQEETVRKRLVEYHQMTAPLIGYYSKEAEAGNTKYAKVDGTKPVAEVRADLEKILG
8CRG_1_k12
1
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s644
P11609
[CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][NH0][Branch1][C][H][CH1][Branch2][Ring1][C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][Ring1][Branch2][CH1][=CH1][Ring2][Ring1][#Branch1]
NC(=O)C1=CNC(NCc2cccc(O)c2)C=C1
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4YQ4_2_k12
1
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174
Q6GIK1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8F73_1_k12
0
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445395
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4BN7_2_k12
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s364
P42556
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2X9N_3_k12
1
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s18
Q2HRB6
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5UVP_1_k12
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8117
Q8CM25
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3ZC4_1_k12
0
-2.9
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174
Q6GIK1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4EVQ_3_k12
0
-2
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176
P0DTC1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1DM7_4_k12
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90655273
B5XK69
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4IA6_1_k12
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4369116
P29473
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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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4UPS_4_k12
1
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11425923
O00560
[CH1][=CH0][CH0][=Branch1][=Branch2][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][CH1][=CH1][CH0][=CH0][Ring1][#Branch2][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][Branch2][OH0][CH2][C@@H1][Ring1][Branch1][CH3]
Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1
EdDdApEqLqLwVfTaVfRvGqGgRiLeRgGeIdRwLdKaTfPlGlGgPiVkStAkFqLaGfIaPaFaAfEpPqPcMaGqPqRnRqFlLaPaPtEhPgKdQhPrWdSyGdVyVhDyArTyTaFhQdSfVaCeYaQaYdVaDdTdLpYpPpGpFfEpGqTrEvMlWfNgPtNpRhEhLySdEsDrCfLwYgLkNmVkWmTaPgYvPvRfPaTpSaPaTfPaVeLeVeWeIdYeGdGdGlFqYgSgGgAdScSpLrDpVlYnDpGqRpFvLlVcQsAlEqRgThVmLyVmSyMtNhYfRhVgGfAcFrGqFfLqAdLqPpGp...
EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHG...
4M0E_3_k12
1
-12
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8179
P0A1F6
[OH0][Branch1][=Branch1][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCC
EdGpRpEdDdPpQqLqLwVfRaVaRpGqGgQiLeRgGwIdRwLdKdAdPlGvGgPtVkStAkFfLaGfIaPaFqAfEdPqPcVaGqSlRnRqFlMhPaPtEhPgKdRhPhWdSdGdVyLhDyArTyTdFhQdNaVaCeYaQaYdVaDdTdLpYpPpGpFdEpGqTrEvMlWfNgPgNpRhEhLySdEsDrCfLwYgLkNmVkWmTfPgYvPnRfPdApSaPaTaPfVeLeIeWeIeYeGdGdGlFqYgSgGgAgAcSpLgDpVlYnDdGqRhFqLlArQhVpEvGrAyViLyVmSyMtNhYfRhVgGfTcFrGqFaLqAa...
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQV...
1N5R_6_k12
0
-3.5
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444205
O68718
[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
PdNpKdRdIdFdQdAdYdGdNpApAdAdLaFwVdQfMdGaAkYfRcGlGdPlTfTkFiAkVtVkGtLwAgSfKdPdIdHpVfFaRfLvPvWqYkKwCkEkWkIqSaNpNvGgSdSiIdRtAwKdAkYdKkMdLqPqDdWpGcYdGqRfVrYiTtViViVmViNmCtTgFhPpVgNrPpNdQvDvNqAnGkGmRfLmMwLmNwAgYgYrDhEdSpQdRdKdYtEdKiFdTtArLdEiEdLhPrGpSrYdNdEcSvKlFvRdPpPdYaQqYaEqYeLeYeCfGeSfSqLaYaGdNaLfSdAlSlRlFlRlEvWlMvAlYqHv...
PNKRIFQAYGNAAALFVQMGAYRGGPTTFAVVGLASKPIHVFRLPWYKCEWISNNGSSIRAKAYKMLPDWGYGRVYTVVVVNCTFPVNPNQDNAGGRLMLNAYYDESQRKYEKFTALEELPGSYNESKFRPPYQYEYLYCGSSLYGNLSASRFREWMAYHAWFFGPSSHFVFHDAGGVSPEVRAALDPWVRAGRATVQDIRGQAEFDGYYYNQFLVVNDCLHRYRYSANWTFYFDVDEYIYLPEGNTLESVLKDFSNYTQFTIEQNPMSSALCFNDSTQDYPRQWGFEKLLFRESRTGIRRDRKYAIQAKNAYATGVHMS...
8D3Z_2_k12
2
-5
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