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
s483
O00481
[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=O)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
AdTdDfGpSaHeFfDqFeVeIeVeGaGlGaTqAlGsNlTlVlAqGlRlLqAcEvNlPvNpVgTfVyLeIyVeEaAqGaIeGaNcPlEvDpIdPcElIlTwTfPqSqSsAqMlDvLcRfNpSdKpYqDwWpAfYdKwTaTwMaVaRdRdDpDvYdEtRdIiEdKtPgNpTgRwGgKrTyLrGlGiScSlSsLrNdYlFfTfWqVaPaGfHaKqAvTqFqDqQvWcEcEqFfGqGnKrEcWsThWdDpPvLlVqPcYlLlRaKqSqAeTqYeHdDaDpPvRcLpYdSdPpEvLcErKvIsGhGnGdGhPqIqPyIkSyHqAf...
ATDGSHFDFVIVGGGTAGNTVAGRLAENPNVTVLIVEAGIGNPEDIPEITTPSSAMDLRNSKYDWAYKTTMVRRDDYERIEKPNTRGKTLGGSSSLNYFTWVPGHKATFDQWEEFGGKEWTWDPLVPYLRKSATYHDDPRLYSPELEKIGGGGPIPISHAELIDEMAPFRENLTKAWKSMGQPLIENIYDGEMDGLTHCCDTIYRGQRSGSFLFVKNKPNITIVPEVHSKRLIINEADRTCKGVTVVTAAGNELNFFADREVILSQGVFETPKLLMLSGIGPTRELSRHGINTIVDSRHVGQNLMDHPGVPFVLRVKDGF...
5ZU3_2_k12
1
-15.3
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s961
P23819
[OH0][Branch2][Ring1][Ring1][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][CH1][=CH1][CH1][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC(C)=CCCC(C)C=CO[P@@](=O)(O)OP(=O)(O)O
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EMRIGHGFDVHAFGGEGPIIIGGVRIPYEKGLLAHSDGDVALHALTDALLGAAALGDIGKLFPDTDPAFKGADSRELLREAWRRIQAKGYTLGNVDVTIIAQAPKMLPHIPQMRVFIAEDLGCHMDDVNVKATTTEKLGFTGRGEGIACEAVALLIKEMRIGHGFDVHAFGGEGPIIIGGVRIPYEKGLLAHSDGDVALHALTDALLGAAALGDIGKLFPDTDPAFKGADSRELLREAWRRIQAKGYTLGNVDVTIIAQAPKMLPHIPQMRVFIAEDLGCHMDDVNVKATTTEKLGFTGRGEGIACEAVALLIKEMRIGH...
3ERN_1_k12
1
-8.4
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753
Q59771
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdTaEeCdDdScKpIaMwGdTwAdVdKdNdNqLwAtIwHtSdDgLpSfYwWtIwEiSwRgLdNdDvThWiKeLtEfRkAiVkLgGqEaVfKaSaChTaWyPdEvTvHrTaLpWaGqDpGpIaLdEqSqDqMqIqIaPhVrTrLrAhGgPgRsShNpHrNrRgRdPaGqYdKtThQqNqQqGePqWrDvEqGrRiVkEmIkDgFqDaYdCfPpGqTaTdVeTeLaSdEcSlCdGdHaRqGdPfAkTwRfTqTaTfEpSvGrKhLgIqThDyWkCyCfRhSgChTdLpPsPfLiRwYmQqTgDpSvGhCiWiYgGgMsErIi...
TTECDSKIMGTAVKNNLAIHSDLSYWIESRLNDTWKLERAVLGEVKSCTWPETHTLWGDGILESDMIIPVTLAGPRSNHNRRPGYKTQNQGPWDEGRVEIDFDYCPGTTVTLSESCGHRGPATRTTTESGKLITDWCCRSCTLPPLRYQTDSGCWYGMEIRPQRHDEKTLVQSQVNA
4OIE_1_k12
0
-2.9
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753
P00520
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DPNLFVALYDFVASGDNTLSITKGEKLRVLGYNHNGEWCEAQTKNGQGWVPSNYITPVNS
4J9F_2_k12
0
-2.6
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s644
Q2UNX8
[CH3][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Branch1][C][CH3][CH2][NH0][Ring1][O][H]
CC1=C(N)NC(C)NC1
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4THI_1_k12
0
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176
P35968
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3WZE_3_k12
0
-2.2
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s726
P09489
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O=C1CCN([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)C(=O)N1
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2TSC_1_k12
1
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8172
P30405
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4YT2_2_k12
0
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444205
I2DBY1
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4M44_1_k12
0
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753
Q95M18
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3OG2_5_k12
0
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3246941
Q9LI00
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2UV0_1_k12
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8200
Q6ZN17
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6WZM_2_k12
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174
P21879
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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HRRIHFVGIGGAGMCGIAEVLLNLGYEVSGSDLKASAVTERLEKFGAQIFIGHQAENADGADVLVVSSAINRANPEVASALERRIPVVPRAEMLAELMRYRHGIAVAGTHGKTTTTSLIASVFAAGGLDPTFVIGGRLNAAGTNAQLGASRYLVAEADESDASFLHLQPMVAVVTNIDADHMATYGGDFNKLKKTFVEFLHNLPFYGLAVMCVDDPVVREILPQIARPTVTYGLSEDADVRAINIRQEGMRTWFTVLRPEREPLDVSVNMPGLHNVLNSLATIVIATDEGISDEAIVQGLSGFQG
5VVW_1_k12
0
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s40
P14639
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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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2VHJ_1_k12
1
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1243054
P97438
[OH0][=CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH2][CH0][=CH0][Branch1][C][ClH0][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][Branch2][CH0][=CH1][CH1][=CH0][Branch1][=N][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH3][CH1][=CH1][Ring1][N]
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P15692
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Q57IS0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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702
Q5SIY4
[OH0][Branch1][C][H][CH2][CH3]
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4WUO_3_k12
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176
Q9BXU0
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6HK9_2_k12
0
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62551
P30376
[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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7RE8_3_k12
0
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174
O55173
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5WPN_2_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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3NVC_1_k12
0
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s737
O23732
[CH1][Branch2][Ring1][O][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][P][CH2][CH2][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H][OH0][H]
N[C@H](CCC(O)N[C@@H](CS)C(=O)NCCC(=O)O)C(=O)O
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3KAL_1_k12
2
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s420
P52425
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6IUY_2_k12
1
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174
P0DOX8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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9AU1_3_k12
0
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s945
P10970
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CNC(=O)C1=C(Nc2cccc([C@@H]3NCN(C)N3)c2OC)C=C(NC(=O)C2CC2)NN1
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6NZP_1_k12
1
-10.1
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17472
P01857
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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CELPSTYRWTSTGALAQPRSGWVSLKDFTVVPYNGQHLVYATTHDTGTRWGSMNFEPFGDWSQMATARQNAMNSPTVAPTLFYFAPKDIWVLAYQWGGSAFSYRTSHDPTDPNGWSSEQVLFSGSIADSATGPIDQTLIGDDTHMYLFFAGDNGKIYRASMPIGDFPGSFGSTATVVMSDTRNNLFEAPQVYKLQGQNRYLMIVEAIGAQGQRYFRSFTATSLDGEWTPQATSESNPFAGKANSGATWTDDISHGELIRTTADQTMTVDPCNLQLLYQGRDPGSGGTYDLLPYRPGLLTLQR
4O8N_3_k12
0
-4.4
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68255
P80880
[CH1][=CH1][CH1][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][Ring1][O]
Nc1ccccc1C=O
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DFDIPRRSPQEIAKGMVAIPGGTFRMGGEDPDAFPEDGEGPVRTVRLSPFLIDRYAVSNRQFAAFVKATGYVTDAERYGWSFVFHAHVAPGTPVMDAVVPEAPWWVAVPGAYWKAPEGPGSSITDRPNHPVVHVSWNDAVAYATWAGKRLPTEAEWEMAARGGLDQARYPWGNELTPRGRHRCNIWQGTFPVHDTGEDGYTGTAPVNAFAPNGYGLYNVAGNVWEWCADWWSADWHATESPATRIDPRGPETGTARVTKGGSFLCHESYCNRYRVAARTCNTPDSSAAHTGFRCAADPATTPLCGPSRASIL
6XTP_1_k12
0
-4.3
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64689
P00237
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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O30124
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4JEX_3_k12
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90655273
P00734
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4RKO_2_k12
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s7
Q39VG1
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OCCN1CCN(CCS(O)(O)O)CC1
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7YXM_2_k12
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s380
Q5UPZ9
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CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
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5KF8_4_k12
1
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81462
P00722
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OCCN(CCO)C(CO)(CO)CO
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1JZ2_2_k12
0
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s342
P9WQD9
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OCCN1CCN(CCS(O)(O)O)CC1
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4C6X_2_k12
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90655273
Q9Y286
[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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2YY7_1_k12
0
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174
Q9I738
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SLLAEFGDPITRVENALQALREGRGVLLLDDEDRENEGDIIYAVESLTTAQMALMIRECSGIVCLCLTEAQADRLALPPTVSIEAKHGVTTGVSAQDRVTTIKTAANPQAKPEDLARPGHVFPLRARAGGVLARRGHTEGTVDLMQMAGLQPAGVLCELTNPDGSMAKTPEIIEFGKLHNMPVLTIEDMVQYRIQFDLKLALLAEFGDPITRVENALQALREGRGVLLLDDEDRENEGDIIYAVESLTTAQMALMIRECSGIVCLCLTEAQADRLALPPMAFTVSIEAKHGVTTGVSAQDRVTTIKTAANPQAKPEDLAR...
4P6D_1_k12
0
-2.6
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s675
P00327
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STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
1N92_2_k12
1
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447250
P32324
[C@][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@@][Branch2][Ring1][#Branch2][CH2][OH0][C@H1][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][CH3][C@@H1][Branch1][C][CH3][OH0][Ring1][=N][C@H1][Branch2][Ring1][#Branch2][CH2][C@][Ring2][Ring1][Branch2][Branch1][Ring1][CH1]...
CO[C@H]1[C@@H](O)[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2CC(C(C)C)[C@@]34C(=O)O)O[C@@H]1C
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AFTVDQMRSLMDKVTNVRNMSVIAHVDHGKSTLTDSLVQRAGIISAGITIKSTAISLYSEMSDEDVKEIKQKTDGNSFLINLIDSPGHVDFSSEVTAALRVTDGALVVVDTIEGVCVQTETVLRQALGERIKPVVVINKVDRALLELQVSKEDLYQTFARTVESVNVIVSTYADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFATRYAKKFGVDKAKMMDRLWGDSFFNPKTKKWTNKDTDAEGKPLERAFNMFILDPIFRLFTAIMNFKKDEIPVLLEKLEIVLKGDEKDLEGKALLKVVMRKFLPAADALLEMIVL...
1U2R_2_k12
1
-10.7
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5J0B_2_k12
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s129
O53871
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4I1V_1_k12
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439352
Q9GK12
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5ZCM_2_k12
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447053
P20760
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s325
P25440
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OS(O)(O)CCN1C=COCC1
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5PXM_1_k12
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753
P9WFX5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3QZ0_2_k12
0
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11651921
Q2JZQ5
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OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O
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7FIR_2_k12
2
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444205
Q61090
[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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5URV_3_k12
0
-3.8
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8117
P11838
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MKVEEILEKALELVIPDEEEVRKGREAEEELRRRLDELGVEYVFVGSYARNTWLKGSLEIDVFLLFPEEFSKEELRERGLEIGKAVLDSYEIRYAEHPYVHGVVKGVEVDVVPCYKLKEPKNIKSAVDRTPFHHKWLEGRIKGKENEVRLLKGFLKANGIYGAEYKVRGFSGYLCELLIVFYGSFLETVKNARRWTRRTVIDVAKGEVRKGEEFFVVDPVDEKRNVAANLSLDNLARFVHLCREFMEAPSLGFFKPKHPLEIEPERLRKIVEERGTAVFAVKFRKPDIVDDNLYPQLERASRKIFEFLERENFMPLRSAF...
4X4S_3_k12
0
-3.7
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31275
P11838
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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1OJR_1_k12
0
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P00918
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P12689
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Q68T42
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CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
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3ZVB_1_k12
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753
Q91MA7
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OCC(O)CO
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5T6N_4_k12
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5VZN_1_k12
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8117
Q7WGU8
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3ON7_2_k12
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3MEH_1_k12
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641237
D4Z2G1
[C@H1][Branch1][C][CH3][Branch1][Ring1][CH2][BrH0][OH0][H]
C[C@H](O)CBr
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1K6E_1_k12
0
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753
P03369
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4Q1X_2_k12
0
-3.5
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s578
O95470
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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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3MUF_1_k12
1
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s649
Q01063
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7AS0_1_k12
1
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174
P07949
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6N0U_1_k12
0
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s825
Q92PX0
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CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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3LY1_2_k12
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25632809
P01857
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2JI5_1_k12
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5231521
Q3YV10
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8DSD_1_k12
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s59
E8MF10
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3MO2_2_k12
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174
P00442
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8IQ0_1_k12
0
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s96
Q13526
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CC(=O)N(CC(C)(C)C)[C@@H]1CCS(=O)(=O)C1
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6VAJ_2_k12
0
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17472
A2RI47
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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4POV_8_k12
0
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71677775
P12240
[OH0][=S@@][=Branch1][C][=OH0][Branch1][=C][NH0][Branch1][C][H][CH2][CH2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH3][CH0][=CH1][CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][CH1][=CH1][Ring1][#Branch2]
CCN(CC)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
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EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPANDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQ...
4B84_1_k12
1
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128391
P00157
[CH0][Branch1][=N][CH0][=Branch1][Ring2][=CH1][OH0][CH3][CH0][=Branch1][C][=OH0][OH0][CH3][=CH0][Branch1][O][CH1][=CH1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring2][Ring1][=Branch1]
COC=C(C(=O)OC)c1ccccc1C=Cc1ccccc1
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TNIRKSHPLMKIVNNAFIDLPAPSNISSWWNFGSLLGICLILQILTGLFLAMHYTSDTTTAFSSVTHICRDVNYGWIIRYMHANGASMFFICLYMHVGRGLYYGSYTFLETWNIGVILLLTVMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTNLVEWIWGGFSVDKATLTRFFAFHFILPFIIMAIAMVHLLFLHETGSNNPTGISSDVDKIPFHPYYTIKDILGALLLILALMLLVLFAPDLLGDPDNYTPANPLNTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAFSILILALIPLLHTSKQRSMMFRPLS...
1SQQ_1_k12
1
-10.6
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s117
P42556
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4QIN_1_k12
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176
P06820
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3MOZ_2_k12
0
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753
Q8GQN9
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OCC(O)CO
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4R2Z_1_k12
0
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79025
P27907
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5LRA_1_k12
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757
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3R3Z_1_k12
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882306
P00374
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6YPY_1_k12
2
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8117
P07711
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6Z92_2_k12
0
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679
Q6PCN3
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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4BTM_3_k12
0
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90655273
Q99IB8
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OS(O)(O)CCN1CCOCC1
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4OBC_3_k12
0
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8058
Q9UKM7
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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1GFO_1_k12
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8117
B0JYW5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4LWP_2_k12
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s6
P0A2K1
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3CKU_2_k12
0
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12000813
Q9K0U9
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3V8X_3_k12
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8076
Q9WFX3
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][CH2][CH3]
CCOCCO
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3GBN_5_k12
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90655273
P53617
[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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DEVSALRYRIEWRPTGAGEPARLDGTWLVAKYAGTADETSTAAREALESAGARVRELVVDARCGRDELAERLRSVGEVAGVLSLLAVDEAEPEEAPLALASLADTLSLVQAMVSAELGCPLWTVTESAVATGPFERVRNAAHGALWGVGRVIALENPAVWGGLVDVPAGSVAELARHLAAVVSGGAGEDQLALRADGVYGRRWVRAADDEWKPTGTVLVTGGTGGVGGQIARWLARRGAPHLLLVSRSGPDADGAGELVAELEALGARTTVAACDVTDRESVRELLGGIGDDVPLSAVFHAAATLDDGTVDTLTGERIER...
6W7S_1_k12
2
-5.4
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15600
650604
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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QWEAGMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVALRVYREAKEQIREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFNWLGYANSAMNPIIYCRSEAGMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVVGLLVVPF...
2VT4_3_k12
0
-4.3
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753
640596
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8D8E_1_k12
0
-3.1
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753
A0L576
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8U2S_1_k12
0
-2.8
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s1094
P13751
[CH2][Branch1][#C][NH0][NH0][Branch1][C][H][CH1][Branch1][C][CH3][SH0][CH0][Ring1][#Branch1][=OH0][CH0][=CH0][Branch1][C][CH3][OH0][NH0][Branch1][C][H][CH1][Ring1][#Branch1][CH3]
CC1=C(CN2NC(C)SC2=O)C(C)NO1
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5S9X_1_k12
1
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11005
O24529
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)O
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5HTD_1_k12
2
-5.8
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753
Q9GZT9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TKPLPALKLALEYIVPAMNKHGICVVDDFLGKETGQQIGDEVRALHDTGKFTDGQLVSQKSDSSKDIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGRTKAMVACYPGNGTGYVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGGILRIFPEGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAITVWYFDADERAAAKVKYL
5L9R_3_k12
0
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s804
Q8DIQ1
[NH0][Branch1][C][H][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][O][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H]
NC1NC(=O)C2=C(NC=C(CO)N2)N1
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1AJ0_2_k12
2
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s619
P26838
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NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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3IS5_2_k12
2
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s401
O02604
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CCC1=C(c2ccc(Cl)cc2)C(N)NC(N)N1
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2BL9_2_k12
1
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1175
Q3YY33
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O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
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4D19_2_k12
2
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753
Q8JUX6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8D5Z_1_k12
0
-2.9
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138844
P02945
[NH0][Branch1][C][CH3][Branch1][=N][CH0][=Branch1][C][=OH0][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][H]
CNC(=O)C(C)(C)C
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4IOO_2_k12
0
-4.3
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