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
174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
RdPaTaLfPdIaPaDaLaLfTeTaDdApRvNlReIaQeLwTeIwGdAwGdQwSdTdFaGpGnKaTiAaTiTaWiGeYiNvGdNhLfLeGhPhAaVyKeLaQeRaGqKdAkVgTkVyDkIyYfNaQqLdTqEaEkTwTwLkHaWfHaGqLfEqVdPaGlEqVnDrGtGaPqQlGrIiIaPhPhGrGgKiRdSmVdTmLrNnVgDhQaPaAwAfTkCtWkFmHaPtHrQhHfGlKcTrGqRvQnVlAqMrGgLyAmGyLiVyVtIyEhDyDpEqIqLvKvLqMqLaPqKdQdWgGlIeDqDaVgPeVwIeVkQeDfKfKaFa...
RPTLPIPDLLTTDARNRIQLTIGAGQSTFGGKTATTWGYNGNLLGPAVKLQRGKAVTVDIYNQLTEETTLHWHGLEVPGEVDGGPQGIIPPGGKRSVTLNVDQPAATCWFHPHQHGKTGRQVAMGLAGLVVIEDDEILKLMLPKQWGIDDVPVIVQDKKFSADGQIDYQLDVMTAAVGWFGDTLLTNGAIYPQHAAPRGWLRLRLLNGCNARSLNFATSDNRPLYVIASDGGLLPEPVKVSELPVLMGERFEVLVEVNDNKPFDLVTLPVSQMGMAIAPFDKPHPVMRIQPIAISASGALPDTLSSLPALPSLEGLTVRK...
5B7F_1_k12
0
-2
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119
Q99259
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][NH0][Branch1][C][H][H]
NCCCC(=O)O
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TDFSNLFARDLLPAKNGEEQTVQFLLEVVDILLNYVRKTFDRSTKVLDFHHPHQLLEGMEGFNLELSDHPESLEQILVDCRDTLKYGVRTGHPRFFNQLSTGLDIIGLAGEWLTSTANTNMFTYEIAPVFVLMEQITLKKMREIVGWSSKDGDGIFSPGGAISNMYSIMAARYKYFPEVKTKGMAAVPKLVLFTSEQSHYSIKKAGAALGFGTDNVILIKCNERGKIIPADFEAKILEAKQKGYVPFYVNATAGTTVYGAFDPIQEIADICEKYNLWLHVDAAWGGGLLMSRKHRHKLNGIERANSVTWNPHKMMGVLLQ...
2OKJ_1_k12
0
-4.6
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78225628
P09467
[NH0][Branch1][C][H][Branch1][=N][CH2][CH2][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OS(O)(O)CCNC1CCCCC1
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ALPTHIKAQVLAEALPWLKQLHGKVVVVKYGGNAMTDDTLRRAFAADMAFLRNCGIHPVVVHGGGPQITAMLRRLGIEGDFKGGFRVTTPEVLDVARMVLFGQVGRELVNLINAHGPYAVGITGEDAQLFTAVRRSVTVDGVATDIGLVGDVDQVNTAAMLDLVAAGRIPVVSTLAPDADGVVHNINADTAAAAVAEALGAEKLLMLTDIDGLYTRWPDRDSLVSEIDTGTLAQLLPTLESGMVPKVEACLRAVIGGVPSAHIIDGRVTHCVLVELFTDAGTGTKVVRG
7NLO_1_k12
0
-3.9
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8117
P9WPA7
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OCCOCCO
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2WQW_1_k12
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753
O24872
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3QXC_2_k12
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17472
P05413
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OCCOCCOCCOCCOCCOCCO
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7XHU_3_k12
0
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176
P46096
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1TJX_2_k12
0
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5288834
P0A1P6
[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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1F1H_1_k12
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s581
P00489
[CH1][=Branch1][=Branch1][=CH1][CH2][CH2][CH2][CH3][CH2][CH1][=CH1][CH1][=CH1][CH3]
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1GZQ_1_k12
2
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753
Q57556
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8AY8_2_k12
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s366
Q8K183
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF
7MA1_1_k12
1
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222656
Q9H903
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O=C(O)C[C@H](O)C(=O)O
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6EUO_2_k12
0
-4.9
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11146
P00396
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CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
5Z85_6_k12
2
-6
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5232593
P9WG49
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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HMQLSSLTAVSPVDGRYAGKTSSLRPIFSEYGLIRFRVMVEVRWLQRLAAHAGIPEVAPFSAEANALLDSLASDFQLEHAERIKEIERTTNHDVKAVEYLLKEQAAKLPELAAVSEFIHFACTSEDINNLSHALMLREGRDSVLLPLMRQIAEAIRELAVKLADVPMLSRTHGQPASPTTLGKELANVVYRLERQIKQVAGIELLGKINGAVGNYNAHLSAYPEVDWEANARQFIEGDLGLTFNPYTTQIEPHDYIAELFDAIARFNTILIDFDRDVWGYISLGYFKQKTPHKVNPIDFENSEGNLGIANALFQHLASKL...
7T24_2_k12
0
-2.6
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8117
P60052
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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ATFHWDDPLLLDQQLADDERMVRDAAHAYAQGKLAPRVTEAFRHETTDAAIFREMGEIGLLGPTIPEQYGGPGLDYVSYGLIAREVERVDSGYRSMMSVQSSLVMVPIFEFGSDAQKEKYLPKLATGEWIGCFGLTEPNHGSMVTRARKVPGGYSLSGSKMWITNSPIADVFVVWAKLDEDGRDEIRGFILEKGCKGLSAPAIHGKVGLRASITGEIVLDEAFVPEENILPHVKGLRGPFTCLNSARYGIAWGALGAAESCWHIARQYVLDRKQFGRPLAANQLIQKKLADMQTEITLGLQGVLRLGRMKDEGTAAVEIT...
3II9_2_k12
0
-2.4
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69286365
Q57857
[C@@H1][OH0][CH2][CH2][C@H1][Ring1][Branch1][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][#Branch2]
O[C@H]1CO[C@@H]2OCC[C@H]21
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3RSL_1_k12
0
-4
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91820723
Q8CDM1
[CH0][=CH0][Branch1][N][NH0][Branch1][C][H][CH2][CH2][NH0][Branch1][C][CH3][CH3][CH1][=CH1][CH1][=CH0][Ring1][=N][CH1][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][Ring1][H]
Cc1cc2cccc(NCCN(C)C)c2[nH]c1=O
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5A5P_1_k12
2
-6.7
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445184
P12821
[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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DPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAENARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGSANLPLAKRQQYNALLSQMSRIYSTAKVCLCWSLDPDLTNILASSRSYAMLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYNSPTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLLGDMWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEFFTSLELSPMPPEFWEGSMLEKPADGRE...
7Q26_6_k12
0
-3.7
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445318
O68874
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][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][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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SHMFRKLAAECFGTFWLVFGGCGSAVLAAGFPELGIGFAGVALAFGLTVLTMAFAVGHISGGHFNPAVTIGLWAGGRFPAKEVVGYVIAQVVGGIVAAALLYLIASGKTGFDAAASGFASNGYGEHSPGGYSMLSALVVELVLSAGFLLVIHGATDKFAPAGFAPIAIGLALTLIGLISIPVTNFSVNPARSTAVAIFQGGWALEQLWFFWVVPIVGGIIGGLIYRTLLESHMFRKLAAECFGTFWLVFGGCGSAVLAAGFPELGIGFAGVALAFGLTVLTMAFAVGHISGGHFNPAVTIGLWAGGRFPAKEVVGYVIAQ...
3NKA_1_k12
0
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174
P08235
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8GBU_2_k12
0
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5288845
D5E1S7
[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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5KF0_3_k12
0
-3.6
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25049747
P15888
[SH0][Branch1][O][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0]
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3DEA_1_k12
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3X1M_2_k12
0
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444205
P55245
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7F15_1_k12
0
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23160097
150420
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COc1ccc2c(CC=O)cc(=O)oc2c1
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4JQG_2_k12
2
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5288834
Q9Y006
[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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4LT2_2_k12
0
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174
P03407
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QOS_2_k12
0
-2.3
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3776
P94421
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4JCC_1_k12
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s720
549212
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4C6Z_3_k12
1
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s1047
O32164
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7WR5_1_k12
1
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174
P00311
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdVaGaSeLeNeCeIeVaAeVaSeQpNvMqGfIqGaKaNpGlDhLgPlWdPdPdLdRpNvEvFvRvYvFvQlRcMvTqTfTdSfSpVdEpGqKaQgNaLeVeIeMeGeKpKsTvWqFvSsIdPdEpKvNcRpPpLpKpGnRhIqNyLeVyLeSdRpEpLdKpEaPdPpQpGrAhHhFyLySdRpSaLvDvDvAvLvKvLvTcEpQdPpEvLrAvNvKhVhDyMyVyWyIyVyGdGdSaSvVnYlKvEvAvMlNvHdPaGfHkLyKkLyFwVyTkRyIwMhQhDdFgEdShDdTgFgFhPdEdIdDdLvEvKfYkKdLkLd...
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
5SD6_2_k12
0
-2.9
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174
O18823
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
NdLeCwPvFvGcEcVvFpNvApTlRdFaAaSaVqYlAqWkNdRkKdRkItSfNqChVaAyDdYlScVvLvYvNvSdApSfFwSpTfFkKdCfYdGpVdSdPsTvKcLqNqDaLdCfFfThNiVkYmAkDiSkFhVkIdRfGqDlEcVlRvQqIvAdPaGpQhTdGdKqIcAcDfYrNgYaKnLaPhDnDrFfTgGwCiVkItAkWgNfSdNlNvLrDqSaKdVvGqGfNrYqNrYhLkYgRfLrFdRdKpSgNgLdKdPhFgEdRhDdIdSdTfEaIfYaQqAqGdSdTdPdCqNvGpVpEdGdFvNnCtYhFrPgLmQg...
NLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPCNGVEGFNCYFPLQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCGPK
7KN5_1_k12
0
-2.5
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165368575
Q9K499
[OH0][=CH0][Branch2][Ring2][#Branch1][NH0][CH1][=CH0][Branch1][Ring1][CH1][=OH0][CH0][=CH0][Ring1][#Branch1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH1][Ring1][=N][C@@H1][Branch1][C][CH3][CH3]
CC(C)C(=O)n1cc(C=O)c2c(-c3ccc(N4CCN(C)CC4)cc3)cccc21
GdSdMfSfSpSdVfPdSdQaKdTfYfQlGfSpYfGrFkRdLkGdFaLdHcSdGaTqAdKqSpVdTqSwThYaSdPpAvLqNlKeLiFeCgQaLaAfKdTwCgPkVmQwLiWdVtDnSdTdPdPdPfGqTkRkVkRkAkMfAkIaYfKpQdSpQvHgMrTrEpVaVfRwRdCaPpHcHqElRvSvSpDpSdDpGvLqAdPrPsQtHhLqIkRdVwEpGpNaLpRqVkEdYwLdDqDdRpNrTgFrRhHiSmViVmVdPgCdEdPaPdEdVvGpSdDrStTdTiIiHiYmNgYgMhChYaScScCpMpGrGgMvNnRvRtPk...
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8DC7_1_k12
2
-6.5
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5288834
Q58752
[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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3E89_1_k12
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174
P05164
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5R69_2_k12
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7237
P02872
[CH3][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH1][Ring1][#Branch1]
Cc1ccccc1C
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7ZKR_1_k12
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P29475
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7QNK_2_k12
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753
P02699
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444655
P9WMC1
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NC(=[NH2+])c1ccccc1
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3ZSN_1_k12
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174
P43912
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PTB_1_k12
0
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117587709
Q9PPB4
[CH2][Branch2][Ring1][#Branch2][C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H]
NCCCC[C@@](N)(CC[C@](N)(CCCCN)C(=O)O)C(=O)O
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7KNZ_5_k12
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446996
Q01063
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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5TA0_3_k12
2
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5288834
E1V7V7
[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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3GJU_1_k12
0
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s19
P42212
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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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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GLVPRGSHMPSASPKQRVLIVGAKFGEMYLNAFMQPPEGLELVGLLAQGSARSRELAHAFGIPLYTSPEQITGMPDIACIVVRSTVAGGAGTQLARHFLARGVHVIQEHPLHPDDISSLQTLAQEQGCCYWINTFYPHTRAGRTWLRDAQQLRRCLAKTPPVVHATTSRQLLYSTLDLLLLALGVDTAAVECDVVGSFSDFHCLRLFWPEGEACLLLQRYLDPDDPDMHSLIMHRLLLGWPEGHLSLEASYGPVIWSSSLFVHSLYRRPEILRDPPGLTRSAAPLSWRDCCETVGPEGVSWLLHQLRSHLAGEHPPVACQ...
4GMG_1_k12
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P03300
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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GEIQWMRPSKEVGYPIINAPSKTKLEPSAFHYVFEGVKEPAVLTKNDPRLKTDFEEAIFSKYVGNKITEVDEYMKEAVDHYAGQLMSLDINTEQMCLEDAMYGTDGLEALDLSTSAGYPYVAMGKKKRDILNKQTRDTKEMQKLLDTYGINLPLVTYVKDELRSKTKVEQGKSRLIEASSLNDSVAMRMAFGNLYAAFHKNPGVITGSAVGCDPDLFWSKIPVLMEEKLFAFDYTGYDASLSPAWFEALKMVLEKIGFGDRVDYIDYLNHSHHLYKNKTYCVKGGMPSGCSGTSIFNSMINNLIIRTLLLKTYKGIDLDH...
3OL8_1_k12
0
-2.7
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174
A0KEG8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdQpQdSdPpYvSnAvAvMvAvEvQvRvHvQvEvWvLvRvFvVvDvLvLlKvNvAcYvQvNvDvLnHnLvPvLvLcNpLvMpLdLpPpDvErRvEvAvLvGvTlRlVlRvIlVlElEcLvLvRvGvEpMdSdQqRvErLcKcNvEpLsGvAqGhIdAvTnInTvRvGsSvNvYvLlKvApAdPdVvEvLvRnQvWvLsEvEvVpLsLd
AQQSPYSAAMAEQRHQEWLRFVDLLKNAYQNDLHLPLLNLMLLPDEREALGTRVRIVEELLRGEMSQRELKNELGAGIATITRGSNYLKAAPVELRQWLEEVLL
6ENI_2_k12
0
-2.1
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753
P06276
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdIdIwIfAqTaKpNqGgKiVeRdGwMdQwLdTqVdFpGnGfTiVkTtAkFqLaGwIaPaYlAfQdPqPqLaGdRlLsRfFlKaKaPtQhSgLdThKhWdSyDdIyWhNyArTyKdYhAdNaSaCeCdQaNdIaDdQdSpFpPpGpFfHcGlSrEcMlWfNgPdNdThDhLySdEsDrCfLwYtLkNmVkWiIaPaApPpKqPaKaNaAaTaVeLeIeWeIeYeGdGdGlFlQgTdGgTdScSpLrHpVlYnDdGqKnFlLlAcRhVpEvRvVhImVyVmSyMtNhYfRhVgGfAcLrGqFaLqAdLpPaGpNdPnEsAn...
DIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVN...
8AM1_3_k12
0
-3.7
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s417
P00760
[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(CC(=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=C(N2)C(O)NC(O)N1
LdKwAdPdVeVeVeLeGaAqGeLqAlSvVlSlFqVlAlElLlRvQvAlGpYdQdGgLaIyTeVyVeGhDqEaAqEdRqPyYfDhRaPqPcLlSlKpDvFcMlAqHpGpDdArEvKvItRhLdDdCsKvRsArPpErVyEhWyLhLyGnVkThAfQdSaFaDaPlQvAqHqTwVtAaLiSpDvGgRdTiLhPhYgGpTfLyVeLyAaThGaAwAaPfRdAdLdPpTqLaQpGpApTpMaPaVeHaTeLgRdTdLpEvDrAsRvRvIvQsAvGvLlRaPaQaSfReLeLeIeVeGaGqGeVqIsGsLlEsLnAlAqTrAsRl...
LKAPVVVLGAGLASVSFVAELRQAGYQGLITVVGDEAERPYDRPPLSKDFMAHGDAEKIRLDCKRAPEVEWLLGVTAQSFDPQAHTVALSDGRTLPYGTLVLATGAAPRALPTLQGATMPVHTLRTLEDARRIQAGLRPQSRLLIVGGGVIGLELAATARTAGVHVSLVCRGPRLMSRAAPATLADFVARYHAAQGVDLRFERSVTGSVDGVVLLDDGTRIAADMVVVGIGVLANDALARAAGLACDDGIFVDAYGRTTCPDVYALGDVTRQRNPLSGRFERIETWSNAQNQGIAVARHLVDPTAPGYAELPWYWSDQGA...
4H4W_3_k12
1
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5288834
P00490
[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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6C4Q_1_k12
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90655273
Q24498
[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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5PYM_1_k12
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448651
Q27743
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1T25_1_k12
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8200
Q9I1E0
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3LHO_2_k12
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s1103
P18946
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3L70_2_k12
2
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s151
Q9BTU6
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4YC4_1_k12
1
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3776
P22188
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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7B6O_1_k12
0
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679
P04181
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5IEG_5_k12
0
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7KMC_1_k12
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15600
P07700
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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2YCW_1_k12
0
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s17
Q6J4G7
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OCCN1CCN(CCS(O)(O)O)CC1
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4W54_1_k12
2
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s86
Q8ZNC4
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8H52_1_k12
1
-11.3
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s518
Q01782
[CH2][Branch1][S][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH3]
CCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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6RYO_3_k12
0
-4.4
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8117
P22411
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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KQEVTQIPAALSVPEGENLVLNCSFTDSAIYNLQWFRQDPGKGLTSLLLIQSSQREQTSGRLNASLDKSSGRSTLYIAASQPGDSATYLCAQLNQAGTALIFGKGTTLSVSSNIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQSKDSDVYITDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTFFPSP
7R7Z_1_k12
0
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54294270
Q8ZKL0
[CH2][Branch2][Ring1][C][CH2][CH2][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][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)CO
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RAHHHMLVKITRLFCVWALLLSVAAYFRPTTFTGIGPYVGPLLMLIMFAMGVTLRLDDFKRVLSRPAPVAAATFLHYLIMPLTAWILAMLFRMPPDLSAGMVLVGSVASGTASNVMIYLAKGDVALSVTISAVSTLVGVFATPLLTRLYVDATISVDVVGMLKSILQIVVIPITAGLVIHHTFTKTVKRIEPYLPAMSMVCILAIISAVVAGSQSHIASVGFVVIIAVILHNGIGLLSGYWGGKLFGFDESTCRTLAIEVGMQNSGLAATLGKIYFSPLAALPGALFSVWHNLSGCLLAGYWSGKPVKKDQ
6LGV_1_k12
0
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s135
P37061
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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
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MKVTVVGCTHAGTFAIKQILAEHPDAEVTVYERNDVISFLSCGIALYLGGKVADPQGLFYSSPEELQKLGANVQMNHNVLAIDPDQKTVTVEDLTNHAQTTESYDKLVMTSGSWPIVPKIPGIDSDRVKLCKNWAHAQALIEDAKEAKRITVIGAGYIAAELAEAYSTTGHDVTLIARSARVMRKYFDADFTDVIEQDYRDHGVQLALGETVESFTDSATGLTIKTDKNSYETDLAILCIGFRPNTDLLKGKVDMAPNGAIITDDYMRSSNPDIFAAGDSAAVHYNPTHQNAYIPLATNAVRQGILVGKNLVKPTVKYMG...
5VOH_2_k12
1
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5288834
Q9I685
[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
GdIpTaGaTwWkYaNwQpLlGgSkTiFdIhVwTdAqGdAlDvGfAkLiTwGdTwYiEaAdAnVdGdNqAaEhSdRiYfViLkTiGwRgYwDqSnApPdAdTpDpGqSdGfTiAwLiGkWmTkVtAqWrKdNdNpYpRgNhAqHqSkAmTkTmWwStGfQtYwVrGdGdApEfAiRkItNkTtQkWmLkLiTaShGdTdTdEpAvNcArWvKvSgTiLdViGdHiDiTmFiTtKgVdKd
GITGTWYNQLGSTFIVTAGADGALTGTYEAAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVK
1LUQ_3_k12
0
-2.3
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8200
P01859
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MKLVMAIIKPFKLDEVREALTSLGIQGLTVSEVKGFGRQKGQTVSFLPKVKVEVAVSDDQYEQVVEAIQKAANTGRIGDGKIFVLDIAQAVRIRTGETNTEALMKLVMAIIKPFKLDEVREALTSLGIQGLTVSEVKGFGRQKGQTEIYRGAEYSVSFLPKVKVEVAVSDDQYEQVVEAIQKAANTGRIGDGKIFVLDIAQAVRIRTGETNTEAL
3MHY_1_k12
0
-3.5
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144492602
Q63450
[CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][O]
NCC1=CCNC=C1
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STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
7ADH_1_k12
0
-3.2
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445184
Q5RGJ8
[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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4369116
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445395
P36837
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3HGO_1_k12
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70931
P11838
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOC
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
3WZ6_4_k12
0
-3.3
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s551
P0A6I8
[NH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH0][Ring2][Ring1][C][Ring1][#Branch1]
C1=CNC2NCN(Cc3ccccc3)C2=C1
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6CCL_1_k12
2
-5.6
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657014
A7LXU3
[C@@][Branch1][C][CH3][CH1][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][Branch1][CH2][CH2][Ring1][=Branch2][C@@][Ring1][#Branch2][Branch1][C][CH3][CH3]
CC1(C)[C@@H]2CC[C@@]1(C)C(O)C2
NdLfAaPdLdPdPpHqVfPdEpHvLqVeFdDaFaDaMqYfNcPqSpNpLqSlAvGpVvQlEvAsWlAcVvLcQvEdSdNpVhPdDqLkVgWwThRrCpNqGpGiHfWiIeAgTqReGlQvLqIlRqEvAlYqEaDpYcRvHfFfSaSqElCqPkFfItPpRrEvAlGsEpAlYqDdFfIaPpTrSnMdDdPpPpEvQrRpQlFrRvAvLlAlNlQvVlVqGpMdPvVvVlDvKvLcEqNvRvIlQlEvLvAlClSvLlIlEvSvLcRlPlQvGqQkCdNfFcTlEvDsYpAlEqPcFsPlIqRvIvFlMcLvLqAqGvLh...
NLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIQRPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDE...
3FWG_2_k12
2
-5.5
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s222
Q8GIX7
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5288834
Q8Y8D7
[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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Q6FEC9
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4B63_2_k12
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114829
P31751
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O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21
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8JP1_2_k12
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444205
P0DTC1
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4EEM_2_k12
2
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s732
Q16539
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NC1N[C@@]2([C@H]3C[C@@H]3NC(=O)[C@H]3C=CC(F)=CN3)COC[C@H]2CS1
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6UVP_3_k12
1
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s338
K5B7F3
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COc1cc(C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCCC2=CC=CNC2)CCCc2ccccc2)cc(OC)c1OC
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1J4R_1_k12
1
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679
P36639
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RGL_1_k12
0
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s76
P41595
[CH0][=Branch1][N][=CH1][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][CH2][OH0][H][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Ring1][#Branch1][CH3]
CC(C=CC1=C(C)CCC[C@H]1C)=CCC[C@@H](C)CCO
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4QYN_2_k12
1
-8.3
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439162
P17342
[CH2][Branch1][O][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
O=P(O)(O)OC[C@H](O)CO
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MYLRITNIVESSFFTKFIIYLIVLNGITMGLETSKTFMQSFGVYTTLFNQIVITIFTIEIILRIYVHRISFFKDPWSLFDFFVVAISLVPTSSGFEILRVLRVLRLFRLVTAVPQMRKIVSALISVIPGMLSVIALMTLFFYIFAIMATQLFGERFPEWFGTLGESFYTLFQVMTLDDWSNGIVRPLMEVYPYAWVFFIPFIFVVTFVMINLVVAIIVDMYLRITNIVESSFFTKFIIYLIVLNGITMGLETSKTFMQSFGVYTTLFNQIVITIFTIEIILRIYVHRISFFKDPWSLFDFFVVAISLVPTSSGFEILRVL...
5KLS_1_k12
0
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444205
Q945K2
[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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3GDP_2_k12
2
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s705
Q9R6X3
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7L9L_1_k12
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753
O34873
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7B0P_1_k12
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6TXK_2_k12
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2IVF_2_k12
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8P4H_2_k12
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174
P55859
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OCCO
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7QTW_1_k12
0
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81462
P29474
[C@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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7TSL_4_k12
0
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s99
P00388
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1JA0_3_k12
1
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