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
445257
P68453
[CH2][C@H1][Branch1][C][FH0][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](F)[C@@H](O)[C@@H]1O
SdKlWcKvVvFvIvDvQvIlNvRvSvLvEvNpYdEdPdCdSpSdQqNaClSpClYlHvGvVlIlEvEvDlLcTpPlFlRqGvGfIqSeRpKvMlMqAvEvVvVvRvRvKcLqGaTwHkYwQwIdTdKpNlRfLiYwRtEaNdDdCdMpFqPvSlRqCvSvGlVvEvHvFlIcLnEvVcIsGnRpLaPhDtMdEmMaVgIeNhVlRdDqYaPhQdVaPfKpWpMdEpPpAgIgPeVyFeSyFqSkKfTfSpErYgHsDyIrMhYaPpAtWsTqFcWaEaGrGaPaAcVpWpPpIqYrPnTrGhLrGhRvWvDqLvFlRlEv...
SKWKVFIDQINRSLENYEPCSSQNCSCYHGVIEEDLTPFRGGISRKMMAEVVRRKLGTHYQITKNRLYRENDCMFPSRCSGVEHFILEVIGRLPDMEMVINVRDYPQVPKWMEPAIPVFSFSKTSEYHDIMYPAWTFWEGGPAVWPIYPTGLGRWDLFREDLVRSAAQWPWKKKNSTAYFRGSRTSPERDPLILLSRKNPKLVDAEYTKNQAWKSMKDTLGKPAAKDVHLVDHCKYKYLFNFRGVAASFRFKHLFLCGSLVFHVGDEWLEFFYPQLKPWVHYIPVKTDLSNVQELLQFVKANDDVAQEIAERGSQFIRNH...
5L0V_1_k12
2
-5.9
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s244
P09874
[CH2][Branch1][P][CH2][C@H1][Branch1][O][OH0][CH2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH3]
CCCCC=CCCCCCCCCC[C@@H](O)OC[C@H](O)CO
GdAdLpAdVdVdVdWdLdWdLdWdLdWdGdAdLdAdVdVdVdWdLpWdLdWdLdWd
GALAVVVWLWLWLWGALAVVVWLWLWLW
3ZQ8_1_k12
0
-3.7
[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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0]
40476772
P43115
[C@H1][Branch1][Ring1][OH0][H][CH2][CH2][NH0][Branch1][=Branch2][CH2][CH0][=CH1][SH0][CH1][=CH1][Ring1][Branch1][CH2][CH2][Ring1][=C]
OC1CCN(Cc2ccsc2)CC1
QdPdEdPdDqMkIfTkIeFkIeGkTaWdNaMlGaNlAfPdPwPdKlKaIdTlScWqFlLqSqKdGaQwGfKqTgRdDdDpSvAcDqYqIpPdHgDfIkYyVkIyGkTyQaEsDaPnLdSdEpKvEvWvLvEvIsLvKqHvSsLnQcEvIrThSvVfTrFwKdTwVpAdIwHdTdLdWaNrIiRiIiVtVmLtAgKgPpEvHqEpNvRqIkSdHqIkCdTkDwNwVdKfTdGdIdAdNvTrLgGdNgKwGtAkViGkViSwFiMgFrNaGpTfSiLeGiFeViNaStHaLfTdSaGaSqEvKpKpLvRrRlNlQvNrYqMl...
QPEPDMITIFIGTWNMGNAPPPKKITSWFLSKGQGKTRDDSADYIPHDIYVIGTQEDPLSEKEWLEILKHSLQEITSVTFKTVAIHTLWNIRIVVLAKPEHENRISHICTDNVKTGIANTLGNKGAVGVSFMFNGTSLGFVNSHLTSGSEKKLRRNQNYMNILRFLALGDKKLSPFNITHRFTHLFWFGDLNYRVDLPTWEAETIIQKIKQQQYADLLSHDQLLTERREQKVFLHFEEEEITFAPTYRFERLTRDKYAYTKQKATGMKYNLPSWCDRVLWKSYPLVHVVCQSYGSTSDIMTSDHSPVFATFEAGVTSQFV...
5RWB_2_k12
0
-3.5
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s805
Q01234
[P@@][=Branch1][C][=OH0][Branch2][Branch1][Ring1][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][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][OH0][Ring2]...
NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(=O)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
DdIlIvSvVlAvLqKqRaHdSaTfKqAaFaDaAlSvKfKaLdTdApEvEvAvEvKvIlKvTvLlLlQvYpSqPdSaSvTlNsSlQsPqWwHdFkIdVkAdSqTdEqEvGsKlAvRqVqAlKvSqAcApGdTpYnVvFsNcEsRnKlMsLnDrAfSrHiVkVmVwFiCkAgKfTqAaMdDdDvAvWsLlEvRvVrVlDvQvEcEvAvDvGpRvFdNpTdPpEvAvKsAvAvNsHsKvGvRvTvYvFvAsDcMcHcRvVpDvLvKvDhDvDnQvWrMrAvKvQrVsYvLsNsVvGvNsFsLsLsGvVvGsAvMvGvLkDhAk...
DIISVALKRHSTKAFDASKKLTAEEAEKIKTLLQYSPSSTNSQPWHFIVASTEEGKARVAKSAAGTYVFNERKMLDASHVVVFCAKTAMDDAWLERVVDQEEADGRFNTPEAKAANHKGRTYFADMHRVDLKDDDQWMAKQVYLNVGNFLLGVGAMGLDAVPIEGFDAAILDEEFGLKEKGFTSLVVVPVGHHSVEDFNATLPKSRLPLSTIVTECDIISVALKRHSTKAFDASKKLTAEEAEKIKTLLQYSPSSTNSQPWHFIVASTEEGKARVAKSAAGTYVFNERKMLDASHVVVFCAKTAMDDAWLERVVDQEEAD...
5J8D_1_k12
1
-10.6
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753
P0DTD1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVGGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIV...
7JT5_2_k12
0
-3.6
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176
O58456
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MGSSEQELKAIVKDLGCGPYFLGTYDKRFPGFVSPHKLACAIVNTAGRETGGVHWMAFAWNPRSKTCYLFEPFGFSDQRLKQVYQFEYESLLRRSAIASSPDRCITLEKSTQSVQGPNSAACGLFCCMFLHAFANWPQTPMDHNPTMNLITGVPNSMLNSPQVQPTLRRNQEQLYSFLERHSPYFRSHSAQIRSATSFCHLKNM
4PID_1_k12
0
-2.1
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176
P29473
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3NLE_3_k12
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2093
P02699
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3C9M_3_k12
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174
P02945
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7S6E_1_k12
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753
P06276
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4WV5_1_k12
0
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8857
P0ADG4
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][CH2][CH3]
CCOC(C)=O
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2QFL_1_k12
0
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28557
P84751
[CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][Ring2][Ring1][C]
C1COCCOCCOCCOCCOCCO1
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6JWC_1_k12
0
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71755944
P32608
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Cc1cc(F)cc(S(N)(=O)=O)c1
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5RKX_1_k12
2
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s29
P29473
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][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][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1...
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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6EOD_1_k12
1
-10.7
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62551
P03300
[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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4NLQ_1_k12
0
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753
P75864
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3V97_1_k12
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8200
P12821
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7Q25_8_k12
0
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447607
Q6NXH2
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OC[C@H]1CNC[C@@H](O)[C@@H]1O
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4AD4_2_k12
2
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135074
P0A387
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CCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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6JLP_2_k12
0
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s197
P09211
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O=C(O)c1cc(NNc2ccc(S(=O)(=O)N[C@@H]3C=CC=CN3)cc2)ccc1O
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13GS_3_k12
1
-7.8
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5FV3_2_k12
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s147
P0ACK1
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5SKH_1_k12
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311
Q8DR60
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5A59_2_k12
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P02867
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2JKQ_1_k12
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P00396
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5RYZ_1_k12
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Q2M2I8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AQSVTQLGSHVSVSEGALVLLRCNYSSSVPPYLFWYVQYPNQGLQLLLKYTSAATLVKGINGFEAEFKKSETSFHLTKPSAHMSDAAEYFCAVSEQDDKIIFGKGTRLHILPNIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQSKDSDVYITDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTFFPSADVTQTPRNRITKTGKRIMLECSQTKGHDRMYWYRQDPGLGLRLIYYSFDVKDINKGEISDGYSVSRQAQAKFSLSLESAIPNQTALYFCATSDESYGYTFGSGTRLTVVEDLNKVSP...
6FUR_2_k12
0
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444205
P0C2B2
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3WEN_1_k12
0
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311
P18895
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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8Q2O_4_k12
2
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753
P11362
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3TT0_1_k12
0
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439846
O34340
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
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7C6G_1_k12
0
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174
Q6B0I6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ARI_1_k12
0
-2
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11146
P00396
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3AG2_5_k12
2
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s904
P9WMN3
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4OQE_2_k12
1
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7504
P0DOX7
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NCc1ccccc1
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O16098
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Q9WYT0
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5QU2_1_k12
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444885
P06276
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7QHD_6_k12
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439709
O34453
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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2HW3_2_k12
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s421
Q60362
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4CZ8_4_k12
1
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8076
P9WGR1
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][CH2][CH3]
CCOCCO
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5OIR_2_k12
0
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s730
Q89VT8
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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7AC5_2_k12
1
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8117
P81461
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7NRK_2_k12
0
-2.7
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s492
P00355
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][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][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
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)NCN[C@@H]54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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GKVKVGVDGFGRIGRLVTRAAFNSGKVDIVAINDPFIDLHYMVYMFQYDSTHGKFHGTVKAEDGKLVIDGKAITIFQERDPENIKWGDAGTAYVVESTGVFTTMEKAGAHLKGGAKRIVISAPSADAPMFVMGVNHFKYANSLKIISNASCTTNCLAPLAKVIHDHFGIVEGLMTTVHAITATQKTVDSPSGKLWRGGRGAAQNLIPASTGAAKAVGKVIPELDGKLTGMAFRVPTANVSVLDLTCRLEKPAKYDDIKKVVKEASEGPLKGILGYTEDEVVSDDFNGSNHSSIFDAGAGIELNDTFVKLVSWYDNEFGYS...
3GPD_1_k12
1
-10.1
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79015
P68712
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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4XLA_4_k12
0
-2
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s142
P09211
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6C19_1_k12
1
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236388
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6ONK_1_k12
0
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s47
G2Q4H7
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8117
P11838
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8Q0V_4_k12
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4CLP_5_k12
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8117
P00772
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5J50_5_k12
0
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753
Q9P2H3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5JIF_3_k12
0
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174
Q5R651
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6S82_4_k12
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s622
B1MLU6
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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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SEVLPAGLATTVLVPASSANLGPGFDSLGIALSLYDEIEVNTTESGLKVAVEGQGAGEVPLDGSHLVVRAIERGLAAGGAAAPGLIVQCHNKIPHSRGLGSSAAAAVAGLGVANGLLAKAGRAVLSDDVLVQLASEFEGHPDNAAASVLGGAVVSWSETTPIYAATRLDVHPDIKIVAAIPETRVLLPQAVTHVDARFNISRVALLTVALTARPDLLMTATEDRLHQPQRASAMPASADVLAYLRSQGVAAVLSGAGPAVLALTTVDLPDSAVKYAEDQGFSLVAMAVSAGVSVR
6CYZ_1_k12
1
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444205
C0XIJ3
[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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PGDPQICPKRCVCQILSPNLATLCAKKGLLFVPPNIDRRTVELRLADNFVTNIKRKDFANMTSLVDLTLSRNTISFITPHAFADLRNLRALHLNSNRLTKITNDMFSGLSNLHHLILNNNQLTLISSTAFDDVFALEELDLSYNNLETIPWDAVEKMVSLHTLSLDHNMIDNIPKGTFSHLHKMTRLDVTSNKLQKLPPDPLFQRAQVLATSGIISPSTFALSFGGNPLHCNCELLWLRRLSREDDLETCASPPLLTGRYFWSIPEEEFLCEPPLITRHTHEMRVLEGQRATLRCKARGDPEPAIHWISPEGKLISNATR...
5XNP_1_k12
0
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174
P43712
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
4QQE_1_k12
0
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753
O66841
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSPEEIIDWVDKSTLRGRGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTFKDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEEAKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRLKPPYPVQKGLWGKPTVVNNVETIANVPFIISMGWEEYRYIGPSDYAGPKLFPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFSSEELDIPMDYSPLGFGGTGT...
8QH4_2_k12
0
-4.4
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8117
Q6T1W6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DMIPFVDLKREYQEIKEEIDQAIQRVLERGWFILGEELEAFEKEFSSYIGAKYGIGVNSGSDALYLGVKALGIGKGDEVITVSHTFISTVDAIVRNGAKPVFVDIDPETYTIDVSQIEKKITERTKAILPVHLYGHPADMGSIMEIGEKYSLFVIEDACQAHGAEYNGKKVGSIGDIGCFSFYPTKNLGAYGDGGIVVTNDDELANKLRTLRNYGSSKKYYHEFVGVNSRLDEIQAAILRVKLKYLEEWNEKRRNIARLYNEFLESSDLVTPTEKEYAKHVYHLYVIRYKERDKLQQNLLKCGIQTQIHYPIPMHRQKAY...
7B0D_2_k12
0
-2.9
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174
Q3Z4W6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3F5B_4_k12
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8117
P03372
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5A4P_1_k12
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s400
Q8I8I2
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7YTL_2_k12
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10394
P42336
[CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][=C]
O=C(O)CCc1ccc(O)cc1
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5SXF_1_k12
2
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s560
O75874
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5LGE_2_k12
1
-8.9
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8182
Q9NVS9
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC
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3RKO_1_k12
2
-5.2
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767
Q8IL11
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
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7RIE_2_k12
0
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124886
P02945
[CH0][=Branch1][C][=OH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H]
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
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1GRE_1_k12
0
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s2
P25377
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OCCN1CCN(CCS(O)(O)O)CC1
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4OAQ_3_k12
2
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445395
P11838
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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MALLFTPLELGGLRLKNRLAMSPMCQYSATLEGEVTDWHLLHYPTRALGGVGLILVEATAVEPLGRISPYDLGIWSEDHLPGLKELARRIREAGAVPGIQLAHAGRKAGTARPWEGGKPLGWRVVGPSPIPFDEGYPVPEPLDEAGMERILQAFVEGARRALRAGFQVIELHMAHGYLLSSFLSPLSNQRTDAYGGSLENRMRFPLQVAQAVREVVPRELPLFVRVSATDWGEGGWSLEDTLAFARRLKELGVDLLDCSSGGVVLRVRIPLAPGFQVPFADAVRKRVGLRTGAVGLITTPEQAETLLQAGSADLVLLGRV...
8UAJ_1_k12
1
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753
Q9I1E0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3LHO_1_k12
0
-2.8
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753
O52547
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3L2A_2_k12
0
-2.4
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174
P30822
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7YPZ_1_k12
0
-2.5
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753
P9WP25
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NPYARGPNPTAASLEASAGPFTVRSFTVSRPSGYGAGTVYYPTNAGGTVGAIAIVPGYTARQSSIKWWGPRLASHGFVVITIDTNSTLDQPSSRSSQQMAALRQVASLNGTSSSPIYGKVDTARMGVMGWAMGGGGSLISAANNPSLKAAAPQAPWDSSTNFSSVTVPTLIFACENDSIAPVNSSALPIYDSMSRNAKQFLEINGGSHSCANSGNSNQALIGKKGVAWMKRFMDNDTRYSTFACENPNSTRVSDFRTANCS
5XFY_1_k12
0
-3.3
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37247427
Q86U86
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5EPB_1_k12
1
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174
P29094
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3KYA_1_k12
0
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679
P24397
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7H3K_1_k12
0
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753
P50429
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAFNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
6EP8_1_k12
0
-3.3
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s1146
Q8J136
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NC(=O)c1ccc(C2=C(N)NCC(c3scc4c3OCCO4)=C2)cc1
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SVYPKALRDEYIMSKTLGSEVKLAFERKTCKKVAIKIISKPALNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
2WTI_2_k12
1
-9.9
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356
P02945
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5H2I_1_k12
0
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156391
P52895
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2093
Q6J4G7
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5B2N_4_k12
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3776
P29473
[CH3][C@H1][Branch1][C][CH3][OH0][H]
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2DDF_1_k12
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753
Q4D3W2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6WM5_4_k12
0
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s434
P31224
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4Y86_2_k12
1
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753
P00760
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3ZJM_2_k12
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176
P06820
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5ADD_1_k12
0
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444205
P0AFL3
[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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DQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLNGVKPLILKDCSVAGWLLGNPMCDEFIRVPEWSYIVERANPANDLCYPGNLNDYEELKHLLSRINHFEKTQIIPKSSWPNHTSSGVSAACPYQGMPSFFRNVVWLTKKNDAYPTIRMSYNNTNREDLLILWGIHHSNNAEEQTNLYKNPTTYVSVGTSTLNQRLVPKIATRSQVNGQRGRMDFFWTILRPNDAIHFESNGNFIAPEYAYKIIKTGDSTIMKSEMEYGNCNTKCQTPIGAINSSMPFHNIHPLTIGECPKYVKSNKLVLATGLRNN
7DEA_1_k12
0
-4.6
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64960
Q01781
[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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8AX7_2_k12
2
-5.8
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174
O14757
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2YM6_1_k12
0
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QB7_3_k12
0
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3777159
P20813
[C@@][Branch1][=Branch2][N@@+1][Branch1][C][H][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
[NH3+]C(CO)(CO)CO
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5QF8_2_k12
0
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8200
P29894
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3RN0_3_k12
0
-3
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176
B6JNP2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8CW8_1_k12
0
-2.2
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s1135
P16442
[CH1][Branch1][S][CH0][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][Ring1][=Branch2][NH0][Branch1][C][H][NH0][Branch1][C][H][C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring2][Ring1][=Branch1][H]
Nc1cccc(C2NN[C@H](c3ccccc3)N2)c1
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SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR
4TZ2_1_k12
1
-7.6
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679
Q9BRQ3
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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DPEVTLLLQCPGGGLPQEQIQAELSPAHDRRPLPGGDEAITAIWETRLKAQPWLFDAPKFRLHSATLAPIGSRGPQLLLRLGLTSYRDFLGTNWSSSAAWLRQQGATDWGDTQAYLADPLGVGAALATADDFLVFLRRSRQVAEAPGLVDVPGGHPEPQDLAGQLVVHELFSSVLQEICDEVNLPLLTLSQPLLLGIARNETSAGRASAEFYVQCSLTSEQVRKHYLSGGPEAHESTGIFFVETQNVRRLPETEMWAELCPSAKGAIILYNRVQGSPTGAALGSPALLPPL
5R5J_1_k12
0
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s501
O14733
[CH0][Branch2][Ring1][Ring2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][CH2][CH2][NH0][Branch1][C][H][CH2][C@@H1][Ring1][#Branch1][CH3][=CH0][CH0][=Branch1][#Branch2][=CH1][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][CH2][CH1][=CH1][Ring2][Ring1][=Branch1]
C[C@H]1CNCCN1S(=O)(=O)C1=C2C=CNC=C2CC=C1
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1YDR_1_k12
1
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4277
P51857
[CH0][Branch1][=N][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
O=C(NC1CCCCC1)NC1CCCCC1
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AKAPKKVEKPKLKVEDGLFGTSGGIGFTKENELFVGRVAMIGFAASLLGEGITGKGILSQLNLETGIPIYEAEPLLLFFILFTLLGAIGALGDRGRFVDEPFGFTKSNELFVGRLAQLGFAFSLIGEIITGKGALAQLNIETGVPINEIEPLVLLNVVFFFIAAINPGTGKFITLKVEDGLFGTSGGIGFTKENELFVGRVAMIGFAASLLGEGITGKGILSQLNLETGIPIYEAEPLLLFFILFTLLGAIGALGDRGRFVDEPGFTKSNELFVGRLAQLGFAFSLIGEIITGKGALAQLNIETGVPINEIEPLVLLNVV...
4RI3_1_k12
2
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753
P42556
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6RF5_2_k12
0
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444205
Q5XLE4
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7TBB_2_k12
0
-4.5
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11481288
Q8NB78
[CH1][=CH0][Branch1][Branch1][CH2][CH2][CH1][=OH0][CH1][=CH1][CH0][Branch1][C][BrH0][=CH1][Ring1][O]
O=CCCc1ccc(Br)cc1
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7XE1_4_k12
2
-6.1
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