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
24310
P24627
[C@@][Branch1][Ring2][CH2][OH0][H][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][P]
OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
SdSdVkQdTkAeAkTdSwWdGdTdVlPiSkIiRwViYwTiAaNdNpGqKkIiTwEiRwCiWdNpGnKpGdWiYdTtGdApFdNiEgPgGaDnNyVkSyVkTdSwWdLdVdGdSnAwIiHkIiRwViYwAgSdTdGdThTfTtTwEiWwCiWdDgGpNpGdWiTdKtGdApYdTgApTdNd
SSVQTAATSWGTVPSIRVYTANNGKITERCWNGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTATN
8Q6B_2_k12
0
-3.9
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,1,1,1,0,0,0]
s150
P02701
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
TdTqAfTdRwLdTaGaWpGqRpTpAdPtSaVtAeNaVeLdReTdPlDdApEvMvIvVlKvAvVlAvRvVlAlEpSpGfGdGfRqGfAeIfAeRdGaLqGrRhSqYhGaDwNlAqQfNgGhGrGyLyVyIyDyMcTlPsLnNwTdIwHdSdIaDdAlDvTvKqLkVtDkItDwAqGnVhNwLqDvQnLvMqKvAvAcLlPvFsGqLwWhVqPqVaLdPdGlTdRrQrVtTtVnGqGvAqIqAlCqDqIaHhGaKlNlHqHaSpArGnSgFqGlNvHfVwRqSwMwDwLfLqTfAsDvGsEdItRdHiLaTgPcTdGdEdDn...
TTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGLGRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAALPFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADGEIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVTASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQLPAKLRSEPLKFDAPWYRKSGTYRGKVQNLTQFYGFLQYQFVIPTEAVDEFKKIIGVIQASGHYSFLNVFKL...
4NCR_3_k12
1
-13.6
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8134
P84751
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
EdVwQdLkVaEkSdGwPdGqLeVaQePaSqQaSkLtSkImTkCiTaViSpGdFdSfLlSlTaYaGkVkHwWkVwRwQdSfPvGpKgGdLiEgWtLaGkViIqWgSnGvGgSdTiDdYgNdAvAvFqIvSvRfLwSdIwTgKaDdNgSvKrSrQmViFmFiKmMgNgSrLdQdPqNrDvTfAtVwYmYkCmDfRgMdRpIdTdTpDdWdFnAgYyWiGyQpGtThLgVhTgVySyApAdKdTfTdPaPwSdVkYdPwLaAaPdGdSpAdTdNdSfMkVdTkLiGkCiLkVtKdGfYgFdPdEdPdVkTdVkTdWkNpSvGp...
EVQLVESGPGLVQPSQSLSITCTVSGFSLSTYGVHWVRQSPGKGLEWLGVIWSGGSTDYNAAFISRLSITKDNSKSQVFFKMNSLQPNDTAVYYCDRMRITTDWFAYWGQGTLVTVSAAKTTPPSVYPLAPGSATNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDVLMTQSPLSLPVSLGDQASISCRSSQTIVHSNGNTYLEWYLQKPGQSPKLLIYKVSNRFYGVPDRFSGSGSGTDFTLKISRVEAEDLGVYYCFQGSHVPYTFG...
6C5I_1_k12
0
-3.2
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753
Q9Y697
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdKeVeLeVaLeKaSeSdIpLpApGpYpSdQlSlNvQvLvSsDvYlFlVvEvQlWlRcEvKpHpSvAvDyEyIyTdVyRdDyLlAnAvNvPpIqPdVdLdDdGpEqLcVvGvAlLqRdPdSdDpAdPdLhTdPvRvQvQvEvAlLvAvLvSlDvEvLlIqAvEvLlKlApHgDaVeIyVeIaAeAfPeMdYdNpFlNeIgShTpQsLvKvNsYsFlDvLsVpAdRgAeGpVrTlFwRhYqTdEpNvGgPiEgGaLpVsTeGnKhKaAyIeVyIeTySeRyGqGaIdHqKpDpGhPdTsDnLpVhTvPvYvLvScTvFsLc...
SKVLVLKSSILAGYSQSNQLSDYFVEQWREKHSADEITVRDLAANPIPVLDGELVGALRPSDAPLTPRQQEALALSDELIAELKAHDVIVIAAPMYNFNISTQLKNYFDLVARAGVTFRYTENGPEGLVTGKKAIVITSRGGIHKDGPTDLVTPYLSTFLGFIGITDVKFVFAEGIAYGPEMAAKAQSDAKAAIDSIVSA
2D5I_1_k12
0
-2.4
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965
E9Q401
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6FFH_1_k12
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s247
P0C8E4
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2YIY_1_k12
1
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185698
Q9QSQ7
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4UDJ_3_k12
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O66841
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4H83_2_k12
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753
P29375
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DQ9_2_k12
0
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445184
P06820
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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VEYRNWSKPQCQITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPGKCYQFALGQGTTLDNKHSNDTVHDRIPHRTLLMNELGVPFHLGTRQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYDGRLVDSIGSWSQNILRTQESECVCINGTCTVVMTDGSASGRADTRILFIEEGKIVHISPLSGSAQHIEECSCYPRYPGVRCICRDNWKGSNRPVVDINMEDYSIDSSYVCSGLVGDTPRNDDSSSNSNCRNPNNERGTQGVKGWAFDNGNDLWMGRTISKESRSGYETFKVIGGWSTPNSKSQVNRQVIVDNN...
3TIB_2_k12
0
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3573716
Q38J50
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Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1S(=O)(=O)N1CCCCCC1
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6S57_2_k12
1
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s654
Q08011
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COC1=C2C=C(Oc3ccc(Oc4ccccc4)cc3)C=CC2C(O)=C(C(=O)NCC(=O)O)N1
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7WMG_1_k12
1
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753
O82413
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4LL5_1_k12
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446875
Q95ND7
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O[C@H]1[C@H](O)COC[C@@H]1O
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MDIVDGDQCESNPCLNGGSCKDDINSYECWCPFGFEGKNCELL
5VYG_1_k12
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s74
P04181
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3ZYV_1_k12
1
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s638
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5G40_2_k12
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s154
Q91MA7
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6UYB_3_k12
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s631
P50281
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5VIV_1_k12
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5288834
P02873
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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3UIA_1_k12
0
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702
Q8ZJW4
[OH0][Branch1][C][H][CH2][CH3]
CCO
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1J0P_1_k12
0
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67324
P48736
[CH1][=CH1][CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][=CH1][CH1][=CH0][Ring1][O][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H]
CC(=O)Nc1ccc(NC(C)=O)cc1
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7UXJ_2_k12
0
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3ED3_1_k12
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5288834
Q3YY33
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4D19_3_k12
0
-2.9
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s37
P13254
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][Ring1][CH2][N+1][Branch1][C][H][=CH0][Branch1][Branch1][CH2][CH2][SH0][CH3][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][=N]
CSCCC(=[NH+]CC1=C(O)C(C)NC=C1COP(=O)(O)O)C(=O)O
LdPdGdFlAlTvRlAlIqHcHpGpYdDdPcQvDvHvGvGnAdLsVqPdPdVqYpQqTdApTfFdTdFdPpTdVvEvYrGvAvAvCqFvAvGqEvQvAvGlHhFhYdSpRhIrSdNgPpTlLqNqLvLlEfArRsMlAcSvLlElGvGaEdAtGkLgAkLfAqSaGlMvGlAqIvTqSlTqLdWvTlLqLdRdPaGlDaEeVeLeLeGaNlTaLaYwGqHvTvFvAcFcLcHvHvGnIvGvEvFrGrVyKhLyRhHyVdDhMqAqDdLlQvArLvElAvApMdTdPlArThRaVeIyYeFyEeSaPlAhNpPpNlMnHrMg...
LPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAGHFYSRISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDEVLLGNTLYGHTFAFLHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYFESPANPNMHMADIAGVAKIARKHGATVVVDNTYCTPYLQRPLELGADLVVHSATKYLSGHGDITAGIVVGSQALVDRIRLQGLKDMTGAVLSPHDAALLMRGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQYTLARQQMSQPGGMIAFELKGGIGAGR...
5X2Z_1_k12
1
-7.2
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753
O60674
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
FdHdKeIdReNpEvDqLkIaFwNdEdSwLdGaQaGdTdFqTkKtIkFtKkGiVwRgRwEdVqGdDpYpGrQdLtHdEtTaEiVkLiLkKiVkLgDhKlAvHvRcNvYlSlEvSlFqFvEvAlAvSvMlMlSpKvLdSdHdKpHqLaVwLaNwYpGhVwChVpCpGdDsEiNtImLtViQtEhFdVqKpFaGaSfLqDlTvYvLlKlKvNcKvNvCpIdNdIdLvWlKlLlEvVvAlKlQqLvAlAvAvMlHlFvLcEvEvNvTqLhIfHqGaNaVdCaArKnNqIkLgLwInRdEdEqDdRpKvTvGrNdPhPtFgIiKh...
FHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINNCMDYEPDHRPSFRAIIRDLNSLF
5UT4_3_k12
0
-2.3
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1195
Q9HLX1
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C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O
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3LL5_2_k12
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5SCP_1_k12
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753
C0HJX1
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2RJ1_1_k12
0
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s219
413443
[NH0][Branch1][C][CH3][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch1][NH0][Branch1][C][H][C@H1][Branch1][=Branch2][NH0][Branch1][C][H][CH2][CH2][OH0][H][NH0][Branch1][C][H][CH1][Ring1][=C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CN1CNC2=C1N[C@H](NCCO)NC2NCc1ccccc1
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1W0X_1_k12
1
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176
P06672
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4KHO_1_k12
0
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s628
P06239
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LQLFPAPLLAGVTATCVALFVVGIAGNLLTMLVVSRFRELRTTTNLYLSSMAFSDLLIFLCMPLDLVRLWQYRPWNFGDLLCKLFQFVSESCTYAKVLTITALSVERYFAICFPLRATKGRVKLVIFVIWAVAFCSAGPIFVLVGVEHWDTNECRPTEFAVRSGLLTVMVWVSSIFFFLPVFCLTVLYSLIGRKLWRRRRDQNHKQTVKMLAVVVFAFILCWLPFHVGRYLFSKSFEPGSLEIAQISQYCNLVSFVLFYLSAAINPILYNIMSKKYRVAVFRLLGFGTTMADLEDNWETLNDNLKVIEKADNAAQVKDAL...
7F83_2_k12
1
-15.3
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Q03181
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4IZ9_1_k12
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s299
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3B78_1_k12
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s885
Q53G59
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SKFLDRFRQKGETFADGHGQLLNTNRDWEDGYRQRWQHDKIVRSTSCSWKIYVKNGLVTWETQQTDYPRTRPDLPNHEPRGCPRGASYSWYLYSANRLKYPMMRKRLMKMWREAKALHSDPVEAWASIIEDADKAKSFKQARGRGGFVRSSWQEVNELIAASNVYTIKNYGPDRVAGFSPIPAMSMVSYASGARYLSLIGGTCLSFYDWYCDLPPASPQTWGEQTDVPESADWYNSSYIIAWGSNVPQTRTPDAHFFTEVRYKGTKTVAVTPDYAEIAKLCDLWLAPKQGTDAAMALAMGHVMLREFHLDNPSQYFTDYV...
3IR6_2_k12
1
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s720
P02945
[CH2][Branch2][Ring1][Ring2][CH1][=CH0][NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][SH0][Ring1][#Branch2][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][#Branch2]
COc1ccc(CC=C2Nc3ccccc3S2)cc1O
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6ZWB_1_k12
1
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s17
P33562
[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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NDIDETAATIDTARALLKSFGFEAQRHNVRSAVTLLALAGLKPGDHWADSTTPRLGVQKIMDWSGAYWAKPYATGSREDFRKKTLRQWVDNGFAVLNPDNLNIATNSQLNEYCLSDEAAQAIRSYGTDAFESALVDFLSKASDTVRARAEALRAAMISVDLADGDEFLLSPAGQNPLLKKMVEEFMPRFAPGAKVLYIGDTRGKHTRFEKRIFEETLGLTFDPHGRMPDLVLHDKVRKWLFLMEAVKSKGPFDEERHRTLRELFATPVAGLVFVNCFENREAMRQWLPELAWETEAWVADDPDHLIHLNGSRFLGPYER
2IXS_1_k12
2
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s17
J9VS02
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OCCN1CCN(CCS(O)(O)O)CC1
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ESRLDRILESGVLRVATTGDYKPFSYRTEEGGYAGFDVDMAQRLAESLGAKLVVVPTSWPNLMRDFADDRFDIAMSGISINLERQRQAYFSIPYLRDGKTPITLCSEEARFQTLEQIDQPGVTAIVNPGGTNEKFARANLKKARILVHPDNVTIFQQIVDGKADLMMTDAIEARLQSRLHPELCAVHPQPFDFAEKAYLLPRDEAFKRYVDQWLHIAEQSGLLRQRMEHWL
3KBR_3_k12
2
-6.8
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s658
P16152
[CH0][Branch1][P][CH2][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][S@][Branch1][C][CH3][=OH0][CH1][=CH1][Ring1][=Branch2][=CH0][CH0][=Branch1][S][=CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][Ring2][Ring1][Ring2][CH3][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#C]
CC1C(CC(=O)O)=c2cc(F)ccc2=C1Cc1ccc([S@](C)=O)cc1
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3R7M_3_k12
1
-10.3
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174
Q93S40
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2WLD_1_k12
0
-2.4
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5376
P0DTC1
[CH0][=Branch1][=C][=CH0][Branch1][Ring1][CH2][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch2][Ring1][Ring1][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][N][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
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6SXF_1_k12
2
-5.2
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s619
P29254
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CC(C=C=CC(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CCC(C)C=CC1=C(C)CCCC1(C)C
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5OY0_2_k12
1
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174
P02791
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8J0U_1_k12
0
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53424936
Q9NTG7
[CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][=C][CH1][=CH1][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][CH1][=CH1][Ring1][#Branch1][CH1][=CH0][Ring1][P][OH0][H]
Oc1cc(O)cc(C=Cc2ccc(Br)cc2)c1
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4C7B_3_k12
1
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176
P12497
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7JWF_1_k12
0
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5288834
Q498M4
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6UMJ_1_k12
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90655273
Q9Y3E1
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6YZ1_2_k12
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s574
P60016
[CH0][Branch2][Ring1][S][CH0][Branch2][Ring1][O][NH0][Branch1][C][H][C@@H1][Branch1][O][CH2][CH2][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=OH0][=CH1][CH1][=CH0][Branch2][Ring2][=Branch1][CH2][NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1...
NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)C2=C(N)N(c3ccccc3)NC2)cc1
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ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPY...
5LAR_1_k12
1
-11.9
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s813
Q9KJU4
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][Branch1]
CC1NC=C(COP(=O)(O)O)C(CN)=C1O
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KITLSDLPLREELRGEHAYGAPQLNVDIRLNTNENPYPPSEALVADLVATVDKIATELNRYPERDAVELRDELAAYITKQTGVAVTRDNLWAANGSNEILQQLLQAFGGPGRTALGFQPSYSMHPILAKGTHTEFIAVSRGADFRIDMDVALEEIRAKQPDIVFVTTPNNPTGDVTSLDDVERIINVAPGIVIVDEAYAEFSPSPSATTLLEKYPTKLVVSRTMSKAFDFAGGRLGYFVANPAFIDAVMLVRLPYHLSALSQAAAIVALRHSADTLGTVEKLSVERVRVAARLEELGYAVVPSESNFVFFGDFSDQHAAW...
3CQ5_1_k12
2
-6.5
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174
P50429
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6B0K_3_k12
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159055
P03459
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2CPP_1_k12
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8172
O66905
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5XJ5_2_k12
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64960
A4Q9E8
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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4RK5_2_k12
2
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33032
B4PL32
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N[C@@H](CCC(=O)O)C(=O)O
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5W16_1_k12
2
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679
P00722
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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1JZ8_1_k12
0
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s1
P00760
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CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
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GLPEARKLLGLAYPERRRLAAAVGFLTMSSVISMSAPFFLGKIIDVIYTNPTVDYSDNLTRLCLGLSAVFLCGAAANAIRVYLMQTSGQRIVNRLRTSLFSSILRQEVAFFDKTRTGELINRLSSDTALLGRSVTENLSDGLRAGAQASVGISMMFFVSPNLATFVLSVVPPVSIIAVIYGRYLRKLTKVTQDSLAQATQLAEERIGNVRTVRAFGKEMTEIEKYASKVDHVMQLARKEAFARAGFFGATGLSGNLIVLSVLYKGGLLMGSAHMTVGELSSFLMYAFWVGISIGGLSSFYSELMKGLGAGGRLWELLERE...
3ZDQ_3_k12
0
-4.8
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174
P33981
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4CVA_1_k12
0
-1.8
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92298366
U5T8W0
[C@@H1][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][H][C@H1][Branch1][C][CH3][NH0][Branch1][C][H][H]
C[C@H](N)[C@H](CCCCCC(=O)O)NC(=O)O
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Q07412
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P9WN39
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8SSO_3_k12
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176
P00636
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1QAM_1_k12
0
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s773
Q18411
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6BBV_1_k12
1
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679
P55859
[OH0][=S@@][Branch1][C][CH3][CH3]
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3FNQ_1_k12
0
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8117
P14350
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
3LJG_1_k12
0
-3.1
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1088
Q7WG29
[CH2][Branch1][=Branch1][NH0][Branch1][C][CH3][H][CH0][=Branch1][C][=OH0][OH0][H]
CNCC(=O)O
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3L8H_3_k12
0
-4.3
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s658
P0DTC1
[CH3][CH1][NH0][Branch1][C][H][CH1][=CH0][Branch1][#C][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][Ring1][=Branch2][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][Ring2][H]
CC1NC=C(Cc2cccc(CO)c2)C(N)N1
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4N4D_8_k12
1
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ECRVLSIQSHVVRGYVGNRAAMFPLQVLGFEVDAVNSVQFSNHTGYAHWKGQVLKSQELHELYEGLKVNDVNKYDYVLTGYTRDKSFLAMVVDIVRELKQQNSRLVYVCDPVMGDKWNGEGSMYVPQDLLPVYRDKVVPVADIITPNQFEAELLSGRKIHSQEEAFEVMDMLHCMGPDTVVITSSDLPSSQGSDYLIALGSQRMRKPDGSTVTQRIRMEMRKVEAVFVGTGDLFAAMLLAWTHKHPDNLKVACEKTVSAMQHVLQRTIRCAKAEAGEGQKPSPAQLELRMVQSKRDIEDPEIVVQATVL
6YK0_1_k12
0
-2.6
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174
Q7K4Y6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4PSQ_1_k12
0
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2763349
P0DTC1
[OH0][=CH0][Branch1][#Branch2][NH0][Branch1][C][H][CH2][CH2][CH2][OH0][H][CH0][=CH1][CH0][Branch1][C][BrH0][=CH0][Branch1][C][BrH0][NH0][Ring1][#Branch1][H]
O=C(NCCCO)c1cc(Br)c(Br)[nH]1
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5OUG_2_k12
2
-6.8
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753
P26664
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8J3M_1_k12
0
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s609
Q02127
[CH0][Branch2][Ring1][=C][CH0][=CH1][C@@H1][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][NH0][Branch1][C][H][CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][=CH1][Ring2][Ring1][C][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][Branch2][Ring1][#C][NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][CH0][=...
Cc1ccc(NC(=O)C2=CCNC(C(F)(F)F)=C2)cc1C1=C[C@@H](OCCO)NC(N2CCOCC2)=C1
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8F7P_1_k12
1
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s299
P29473
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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](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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MKIAIPKERRPGEDRVAISPEVVKKLVGLGFEVIVEQGAGVGASITDDALTAAGATIASTAAQALSQADVVWKVQRPMTAEEGTDEVALIKEGAVLMCHLGALTNRPVVEALTKRKITAYAMELMPRISRAQSMDILSSQSNLAGYRAVIDGAYEFARAFPMMMTAAGTVPPARVLVFGVGVAGLQAIATAKRLGAVVMATDVRAATKEQVESLGGKFITVDDEATAETAGGYAKEMGEEFRKKQAEAVLKELVKTDIAITTALIPGKPAPVLITEEMVTKMKPGSVIIDLAVEAGGNCPLSEPGKIVVKHGVKIVGHTN...
1F8G_1_k12
1
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447053
P19549
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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8172
Q5XAQ3
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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9JXU_2_k12
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s969
P0DTC1
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7LKT_3_k12
1
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1853
Q9Z2X8
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O=c1[nH]c2ccccc2c2ccccc12
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4AVU_3_k12
1
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447053
P42262
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1TK3_4_k12
0
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s640
P23526
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3AF3_3_k12
1
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753
P29475
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8B65_6_k12
0
-3.7
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753
O43613
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VRDELVWIDCEMTGLDLKSDRLIEIAVLVTDADLNILGDGLDVVIHADDESLSSMVDVVKQMHARSGLTEEVRRSTVDLATAEEMVLDYIRGHVKQAKTAPLAGNSIATDRGFIARDMPKLDDYLHYRMIDVSSIKELCRRWYPRIYFGQPEKGRALADIHESIRELKYYRATAFVPQPGPSTSDIAAIAAEL
7WIK_2_k12
0
-3.5
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6137
B2RSH2
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3GP4_1_k12
0
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706
Q02293
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CC(C)=CCCC(C)=CCCC(C)=CCO[P@@](=O)(O)OP(=O)(O)O
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2ZIS_3_k12
1
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447053
O58107
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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3TH4_3_k12
0
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s769
O76074
[CH0][=CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][NH0][Branch1][O][C@H1][CH2][NH0][Branch1][Ring1][CH2][CH3][CH2][Ring1][=Branch1][CH1][Ring1][N][CH2][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch2][Ring1][=Branch2][CH0][=CH1][CH0][Branch1][#Branch1][CH1][Branch1][C][CH3][OH0][H][=CH1][NH0][Branc...
CC=CCOC1NC=C(C(C)O)C=C1C1NC(=O)C2=C(N1)C(CC)N(C1CN(CC)C1)N2
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2CHM_2_k12
1
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8117
E3PRJ9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7DL0_5_k12
0
-3.4
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s108
P00651
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O)CN2
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ACDYTCGSNCYSSSDVSTAQAAGYQLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITHTGASGNNFVECT
1RLS_1_k12
1
-7.8
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753
Q43725
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4AEC_3_k12
0
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8172
Q94AT3
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6OZK_2_k12
0
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1TAE_1_k12
1
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447315
C5H431
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4DJW_1_k12
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Q6P9V9
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1E47_1_k12
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