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
446996
O59952
[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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KPFTLPILTIGELTNSRFPVPIDELYTSPNESLVVQPQNGRCALDGELQGTTQLLPTAICSFRGRINQKVSGENHVWNMQVTNINGTPFDPTEDVPAPLGTPDFSGKLFGVLSQRDHDNACRSHDAVIATNSAKFTPKLGAIQIGTWEEDDVHINQPTKFTPVGLFEDGGFNQWTLPNYSGALTLNMGLAPPVAPTFPGEQILFFRSHIPLKGGVADPVIDCLLPQEWIQHLYQESAPSQSDVALIRFTNPDTGRVLFEAKLHRSGYITVANTGSRPIVVPANGYFRFDSWVNQFYSLAPM
3R6K_1_k12
0
-3.8
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64960
O75828
[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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2PR1_2_k12
0
-4.2
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753
Q8Y8D7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDMKYMITSKGDEKSDLLRLNMIAGFGYDMEYDDVEPEIVISIGGDGTFLSAFHQYEER...
5DHT_1_k12
0
-3.5
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81462
P36848
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OCCN(CCO)C(CO)(CO)CO
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7VB5_4_k12
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3776
Q6IYF9
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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7ZF3_2_k12
0
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428746
P0DP35
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5TEM_2_k12
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5564
P80030
[ClH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][=C][OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][#Branch1][ClH0][CH1][=CH1][Ring1][P]
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
NdEqDaIeCeFeIaAeGdIdGqDdTcNfGaYlGsWnGlIqAqKqElLlSqKvRvNvVyKeIyIeFyGaIyWePlPvVrYqNvIvFvMvKvNcYvKvNvGcKvFcDvNvDvMqIdIrDpKvDvKdKgMgNdIhLdDyMyLaPhFaDdAlSlFaDlTdApNvDrIdDdEpEcTqKcNcNdKpRsYnNvMpLhQdNqYhTyIlEqDsVvAlNvLvIcHcQvKvYrGfKaIhNfMeLyVeHdSeLdAfNdAfKpEpVqQqKdDaLaLvNpTaSdRpKvGrYqLvDrArLqSsKrSqSaYvSsLvIvSsLnCvKvYrFnVlNvIr...
NEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLASRAATAINYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPD
3AM5_2_k12
1
-7.9
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91664005
P60016
[CH0][Branch2][Ring2][#C][NH0][Branch2][Ring2][=Branch1][CH2][C@H1][C@H1][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][CH2][NH0][Branch1][C][H][CH2][Ring2][Ring1][C][C@@H1][Branch1][C][CH3][CH3][=Branch1][C][=...
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc(C)cc2)C(C)C)ccc1OC
TdLaGaNaTdTkSfSkVfIfLwTdNaYdMqDlTfQdYiYwGtEwIkGfIwGaTvPvPtQdTiFwKtVaVfFaDkTlGqSaSfNaVwWeVfPaSaSpKlCaSdRvLvYqTvAlCnVvYvHgKdLhFdDdAvSvDvShSpSfYkKdHdNdGfTqEkLwTwLdRdYdSlTfGgTiVwSiGaFgLkSiQwDtIwImTdVgGgGnIdTiVfTtQfMiFhGgEhVtTrEhMdPhAcLgPvFsMvLvAdEpFtDgGiVyVqGhMpGfFqIlElQrAhItGvRsVgThPhIvFlDvNrIvIvSvQvGnVhLaKnEaDsVkFkSwFwYa...
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFY...
4RYC_2_k12
1
-9.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
P9WNX1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EKKYIVALDQGTTSSRAVVMDHDANIISVSQREFEQIYPKPGWVEHDPMEIWATQSSTLVEVLAKADISSDQIAAIGITNQRETTIVWEKETGKPIYNAIVWQCRRTAEICEHLKRDGLEDYIRSNTGLVIDPYFSGTKVKWILDHVEGSRERARRGELLFGTVDTWLIWKMTQGRVHVTDYTNASRTMLFNIHTLDWDDKMLEVLDIPREMLPEVRRSSEVYGQTNIGGKGGTRIPISGIAGDQQAALFGQLCVKEGMAKNTYGTGCFMLMNTGEKAVKSENGLLTTIACGPTGEVNYALEGAVFMAGASIQWLRDEMK...
1BO5_1_k12
0
-4.2
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573
D0VWR1
[CH1][=Branch2][Ring1][#C][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@][Ring1][#Branch1][Branch1][C][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@...
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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5ZZN_5_k12
1
-10.5
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s124
O18473
[C@@H1][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][Branch2][Ring1][Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][P@][=Branch1][C][=OH0][Branch...
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
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QELSIERLLEMESLVADPSEEFQFLRVGPDSNVPPKFRAPVSSLCQIGNKQIAALVVWARDIPHFSQLEMEDQILLIKGSWNELLLFAIAWRSMEFLTTTSPPQLMCLMPGMTLHRNSALQAGVGQIFDRVLSELSLKMRTLRVDQAEYVALKAIILLNPDVKGLKNRQEVEVLREKMFLCLDEYCRRSRSSEEGRFAALLLRLPALRSISLKSFEHLFFFHLVADTSIAGYIRDALR
2R40_1_k12
2
-6.6
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444205
P02788
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3PKK_1_k12
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445318
Q05769
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5JVZ_2_k12
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92332561
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1HXP_2_k12
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s817
O75608
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5YQ2_1_k12
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Q96EP1
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B9W4V6
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2YP1_4_k12
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174
A0LMC0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3KE3_1_k12
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31275
P40974
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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AMEQCGRQAGGALCPGGLCCSQYGWCANTPEYCGSGCQSQCDGGV
4MPI_2_k12
0
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5223212
P08709
[CH2][Branch2][Ring1][C][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
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8QAB_2_k12
0
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176
Q45288
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6S8Z_1_k12
0
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311
A7SLZ2
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5CFL_1_k12
0
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62551
P60052
[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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QPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVV...
6I4T_1_k12
0
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s108
P61432
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1HSK_1_k12
1
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445184
Q04957
[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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6B3S_3_k12
0
-4.2
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75059367
Q09472
[CH1][=Branch2][Ring1][=Branch1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][Ring1][CH2][FH0][CH2][FH0][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
CC(=CCCC(C)=CCO[P@](=O)(O)OP(=O)(O)O)CCC=C(CF)CF
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HIPLPGRQSPDHARAEAEQLAWPRSLGLIRSDAAAERHLRGGYADLASRFYPHATGADLDLGVDLMSWWFLFDDLFDGPRGENPEDTKQLTDQVAAALDGPLPDTAPPIAHGFADIWRRTCEGMTPAWCARSARHWRNYFDGYVDEAESRAAQYLAMRRHTIGVQPTVDLAERAGRFEVPHRVFDSAVMSAMLQIAVDVNLLLNDIASVSHMQNEVRARLEQYLLLESCLPKVGEIYQLDTAEREALERYRTDAVRTVIRGSYDWHR
6WKH_1_k12
1
-7.6
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1567
Q9NZN9
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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6PX0_1_k12
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82313
Q6T1W6
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5NC1_1_k12
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8172
B2VH50
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8CO4_4_k12
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81462
P29474
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OCCN(CCO)C(CO)(CO)CO
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KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKA...
6CIE_2_k12
0
-3.1
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s17
P13995
[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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7AB9_3_k12
0
-4
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444205
Q60737
[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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3NJP_1_k12
2
-5.1
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6503
Q04957
[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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7H7C_3_k12
0
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94005789
P32055
[P@][Branch1][C][OH1][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)OP(=O)(O)O
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1E7Q_1_k12
0
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6027
P36217
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][=C]
O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O
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5ZKZ_1_k12
2
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124886
P68136
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4WAB_2_k12
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4L1W_2_k12
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6503
P26327
[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
AdRdPdRfPdRqEdYdKdAfGlDfLwVwFfAfKdMdKpGpYdPaHrWfPtAkRtIfDaEdLdPdEdGvAdVdKdPdPpApNqKwYtPwIiFqFtFaGqTvHrEdTiAdFiLhGhPrKvDgLiFgPrYcKvEvYcKcDvKvFrGvKdSdNdKpRpKhGrFrNvErGsLsWvEcIvEvNpNpPsGcVvKvFhTdGpYd
ARPRPREYKAGDLVFAKMKGYPHWPARIDELPEGAVKPPANKYPIFFFGTHETAFLGPKDLFPYKEYKDKFGKSNKRKGFNEGLWEIENNPGVKFTGY
6IIQ_2_k12
0
-3.2
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
GdNdAkTaPfIdPfGwYwVwIkQdSqScAvQpVpSpDdDvSlAqVqSfKaPpGpFrPdTqSvGpWtYfPiVdStSpRqSfTfVvYvAnGsLcLvQvNvGvKnYfAdDdPpFlYaSdTnNsMqQvNpVdPdAlAvQsFlSqVfPwWmWkYtRkTdDkLdNfVdDpDaTlSqSwRwTkYwLkDkFaSaGqVaLaSaKfAwDfVkWyVkNnGsTdKrVqAdTgKrDlQvVrNgGaArYqTfRiHdDiLgDgIcTsAvQrVdHgThGtViNiSmVmAmFiKgVgYhPqNhDdPqNqReDgLnSyMdGaWdIfDwWfAaQdTaPg...
GNATPIPGYVIQSSAQVSDDSAVSKPGFPTSGWYPVSSRSTVYAGLLQNGKYADPFYSTNMQNVPAAQFSVPWWYRTDLNVDDTSSRTYLDFSGVLSKADVWVNGTKVATKDQVNGAYTRHDLDITAQVHTGVNSVAFKVYPNDPNRDLSMGWIDWAQTPPDQNMGIVRDVLVRRSGAVALRSAHVIQKLNSALDHADLTVKADVRNDSANAVQTTVAGTVAGKPISQTVSLAAKERKTVTFPLVGLDRPNVWWPAGMGGQHRYDLDLTASVGGTPSDAAKSKFGVRDVKATLNSSGGRQYSVNGKPLLIRGGGYTPDLF...
2VZT_2_k12
0
-3.6
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s129
C4Y7U0
[C@@H1][Branch2][Ring1][Branch1][CH2][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][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][R...
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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3IO3_1_k12
1
-7.9
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s669
P53323
[CH0][Branch2][Ring1][=Branch2][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][H][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][=C][NH0][C@H1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][...
NC1=C2NCN(c3oc(CO[P@@](=O)(O)O[P@](N)(=O)O)c(O)c3O)[C@H]2NCN1
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FIDKVSSYLTPDVDIAPISQAIVFTTTTHPYLPRAKDSHQKYIIKYRPPHRTLNESRLLAKLYLIPGLCVPQLIACDPYNGFIWLEFLGEDLPGGHGFSNLKNFLWMHDQDPYSDLVATTLRKVGRQIGLLHWNDYCHGDLTSSNIVLVRDGARWTPHLIDFGLGSVSNLVEDKGVDLYVLERAILSTHSKHAEKYNAWIMEGFEEVYREQGAKGAKKLKEVTKRFEEVRLRGRKR
4WW5_3_k12
1
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444205
P29274
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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MDFTMIRLVNGSGPHEGRVEVYHDRRWGTVCDDGWDKKDGDVVCRMLGFRGVEEVYRTARFGQGTGRIWMDDVACKGTEETIFRCSFSKWGVTNCGHAEDASVTCNRH
7C00_1_k12
0
-3.9
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64960
P06276
[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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6T18_1_k12
0
-4.5
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753
P35961
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7PPA_1_k12
0
-2.8
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679
Q27743
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSqEvDcMqLqNpPhNdYsEvDvLsLvIvRpKdSdNqHvNsFiLwViQgArGdNpVdQtLwRgVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GIH_2_k12
0
-2
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753
P53779
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6EMH_3_k12
0
-3.3
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284
Q8C9A2
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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5G5V_3_k12
0
-2.1
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81462
P0C0Y9
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4D1P_4_k12
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P0AEX9
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5FRD_4_k12
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P22102
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4OLJ_1_k12
0
-2.9
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s660
P0DOX7
[NH0][Branch1][O][CH2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=OH0][NH0][Branch1][C][H][CH1][=CH0][CH2][CH1][=CH1][CH1][=CH0][Ring1][S][Ring1][=Branch1]
CN(C)C(=O)CN1NC=C2CC=CC=C21
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7FSY_2_k12
2
-5.4
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753
P13513
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7FH0_2_k12
0
-3.5
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174
P24941
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3R1S_1_k12
0
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s912
Q19905
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1R6T_1_k12
1
-11.8
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444885
Q06124
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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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ALFDYNATGDTEFDSPAKQGWMQDNTNNGSGVLTNADGMPAWLVQGIGGRAQWTYSLSTNQHAQASSFGWRMTTEMKVLSGGMITNYYANGTQRVLPIISLDSSGNLVVEFEGQTGRTVLATGTAATEYHKFELVFLPGSNPSASFYFDGKLIRDNIQPTASKQNMIVWGNGSSNTDGVAAYRDIKFEIQGDVIFRGPDRIPSIVASSVTPGVVTAFAEKRVGGGDPGALSNTNDIITRTSRDGGITWDTELNLTEQINVSDEFDFSDPRPIYDPSSNTVLVSYARWPTDAAQNGDRIKPWMPNGIFYSVYDVASGNWQA...
1W0P_2_k12
0
-4.9
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444205
Q9ULW8
[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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FVLGAIALGVAEAAAVTAGVAIAKTIRDESEVTAIKNALKKTNEAVSTLGNGVRVLLTAVRELKDFVSKNLTRAINKNKCDIPDLKMAVSFSQFNRRFLNIVRQFSDNAGITPAISLDLMTDAELARAVSNMPTSAGQIKLMLENRAMVRRKGFGILIGVYGSSVIYMVQLPIFGVIDTPCWIVKAAPSCSEKKGNYACLLREDQGWYCQNAGSTVYYPNEKDCETRGDHVFCDTAAGINVAEQSKECNINISTTNYPCKVSTGRHPISMVALSPLGALVACYKGVSCSIGSNRVGIIKQLNKGCSYITNQDADTVTIDN...
8E15_1_k12
0
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s661
O34790
[CH1][NH0][Branch2][Ring1][=Branch1][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][NH0][=NH0][NH0][Ring2][Ring1][C][H]
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C2NN=NN21
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2J7B_2_k12
1
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444885
Q9Z2X8
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4Q4X_2_k12
0
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753
Q52154
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5XKQ_2_k12
0
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s8
Q02127
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COc1ccc(C2=C(C)NC3=C(NCCNC(C)=O)C=C(Cl)NN32)cc1S(=O)(=O)N1CCOCC1
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5FBL_1_k12
1
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176
Q5HHS1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5G4E_2_k12
0
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79025
P16404
[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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1AX1_7_k12
0
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174
P29094
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3GBE_1_k12
0
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s526
P55245
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7JXM_1_k12
1
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76003244
P00490
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH1][=CH1][OH0][H]
OC=COCCO
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3VPQ_4_k12
0
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174
P12497
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
3NF7_3_k12
0
-2.4
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174
Q08AH3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8DXL_3_k12
0
-3.2
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s64
P17707
[CH2][Branch2][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2]...
CCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCC=CCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](O)CO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
MdFvIcNcRpWqLvFqSwTlNfHlKlDsIqGlTvLlYlLqLvFqGlAlWvAlGvMvVlGlTlAvLlSvLlLvIlRlAvElLlGqQfPfGdTgLdLvGvDdDlQlIlYnNlVqVsVqTqAlHsAvFcVsMcIqFlFrMhVqMpPsInMlIcGrGrFcGvNsWlLaVlPcLlMqIqGqAhPfDgMwApFrPsRrMlNnNsMlSlFsWvLlLlPvPvSlFvLvLlLlLvAvSlSvMpVpEdApGhAqGsTqGhWnTlVcYfPpPpLcAnGaNcLpAvHpAnGdAcSnVsDvLsTnIlFvSsLlHvLsAsGlVvSsSlIlLsGs...
MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
3AG2_8_k12
1
-7.1
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3H4X_3_k12
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s843
O43353
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5W5O_1_k12
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Q8RSQ2
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5HXZ_1_k12
2
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s608
Q47PU3
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7ALG_2_k12
2
-5.6
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s59
O58456
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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MVLYFIGLGLYDERDITVKGLEIAKKCDYVFAEFYTSLMAGTTLGRIQKLIGKEIRVLSREDVELNFEKIVLPLAKENDVAFLTPGDPLVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPEGNWFPTSYYDVIKENAERGLHTLLFLDIKAEKRMYMTANEAMELLLKVEDMKKGGVFTDDTLVVVLARAGSLNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2EHC_1_k12
1
-9.8
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s668
V6F235
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3CPS_1_k12
1
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s868
Q9KGN8
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DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI
3U6T_2_k12
1
-7.4
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145865293
P29563
[CH0][=Branch1][C][=OH0][Branch1][P][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][#Branch2][C@H1][C@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][Ring1][#Branch2]
O=C(O)C[C@@H]1CCC[C@H]1C(=O)c1ccc(C(=O)O)cc1
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HGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVGHGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQ...
6NU6_1_k12
1
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444279
P0C0Y9
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2UXL_7_k12
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8200
Q8CWK6
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6VPU_3_k12
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679
P11838
[OH0][=S@][Branch1][C][CH3][CH3]
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5RBY_2_k12
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P02945
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6GA7_2_k12
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s684
P02768
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3ROA_2_k12
1
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174
Q8NVG0
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7M47_1_k12
0
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s902
P16442
[C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch2][Ring2][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Branch1][CH2][CH2][CH2][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][H][CH0][=Branch1][C][=OH0][CH3]...
CC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1
SdGaFdRdKfMdAaFdPdScGvKlVqElGlCqMkVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRqHcVsIlCpTdSpEvDcMqLqNpPhNdYsEvDvLsLvIvRvKdSdNqHvNrFiLwViQgArGpNpVdQtLwRrVfIdGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGqQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMlRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGnSiVwGtFwNdIqDdYqDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7MAT_1_k12
2
-6.9
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6503
P16211
[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
AdGqSkHkSkMkRkYkFkSkTkTwVkSqRaPqGpRpGdEfPtRwFiIkViVwGmYdViDqDqTrQtFfVwRiFfDtSpDvAdApSdPtKwMiEdPtRdAdPpWlMvEvQpEdGdPpEvYvWrEvEvQvTrRvRvVvKvDvAvAsQvTvFvRsVvSvLvGvNlLlRcGvYlYvNvQhSdEsArGdSmHkTmLkQmTwMmSwGiCfDmLqGgPnDvGrRfLtLpRfGtYwYiQfQmAdYiDrGpRhDgYaIkAiLqNdErDvLlRqSaWiTdAgApDdEdAsAsQvNvTvQrRvKvWcEnAvAvGvVvAsEvQvWsRvAcYc...
AGSHSMRYFSTTVSRPGRGEPRFIVVGYVDDTQFVRFDSDAASPKMEPRAPWMEQEGPEYWEEQTRRVKDAAQTFRVSLGNLRGYYNQSEAGSHTLQTMSGCDLGPDGRLLRGYYQQAYDGRDYIALNEDLRSWTAADEAAQNTQRKWEAAGVAEQWRAYLEGECLESLRRYLENGKETLQRAEPPKTHVTHHPVSDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPGGDGTFQKWGAVVVPSGEEQRYTCHVQHEGLPEPLTLRWEP
4ZFZ_3_k12
0
-3.6
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[0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
8117
P02945
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
DdGaEkYdHaSdPaYcGaDlDvDdLpYpTdVhQdPqTqEhRwSpPpRsDaPaKaAaGqEdDkViIkLgNkImTkTdWfPaIdEdNpGqQkDwVkWwVkEwWkTdKkNpGnVhAtQdEdNiVwTtAwAaYfDdYqNdSdGdNrNmTtYiWtKmAtDiLpGtKgFdEhKqGlDiEkImTwYmTkTmKwGmSdTgNpGpGdTdAiYhEiSdGdPrFdTiFhYgVhTkDdWkEkYfVwQfDfVfTpSdVwVdDdNpGlDqSkIiTwLgNfMtTdAiTpAdGaDdFaStPkKiLwYmLwSgFaEqDdLqDqTkLiRkMiEwLiSq...
DGEYHSPYGDDDLYTVQPTERSPRDPKAGEDVILNITTWPIENGQDVWVEWTKNGVAQENVTAAYDYNSGNNTYWKADLGKFEKGDEITYTTKGSTNGGTAYESGPFTFYVTDWEYVQDVTSVVDNGDSITLNMTATAGDFSPKLYLSFEDLDTLRMELSPTGKETGHAGKSGYTVEDTAEKVTVTTEDLSIEIQKSPYRMEVHQADGTLLTSEYTTANSLGWLTDGKNVINQYQNNFMTPSDEAFYGFGERYDTINQRGKDVETYVYNEYQDQAQTERTYLAVPFFVSANKYGMYVNSDFHSQFQMASKVEDKYSFVLD...
5HPO_2_k12
0
-3.6
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8117
P9WK87
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6AAE_1_k12
0
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753
Q5LIC7
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OCC(O)CO
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8GES_1_k12
0
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5281670
P14941
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O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
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8A0P_1_k12
2
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s459
Q04631
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4TNH_3_k12
1
-7.3
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753
Q96AP4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5W5M_7_k12
0
-2.8
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s534
A0LG91
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CCO[P@@](=O)(O)OC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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8U2R_1_k12
1
-9.4
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