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
753
P22862
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdTwFdVaAaKpDvGrTwQiIkYdFkKdDkWdGaSdGaKaPeVeLeFeSfHeGaWaIlLfDaAqDvMlWcEvYlQlMcEvYlLvSrSvRvGhYyRiTyImAgFiDgRqRaGqFfGfRpSiDdQnPdWlTdGqNlDaYlDlTsFsAlDrDvIvAvQvLvIcEvHvLvDvLaKaEqVyTeLyVeGyFaSaMcGrGlGrDsVvAlRvYvIcAvRvHpGnScArRrVhAaGeLyVeLyLeGlAyVlTpPqLaFaGaQdKdPpDvYrPpQvGhVnPdLvDvVvFlAvRvFvKlTvEvLlLvKvDpRvAlQvFvIlSlDvFvNvAc...
STFVAKDGTQIYFKDWGSGKPVLFSHGWILDADMWEYQMEYLSSRGYRTIAFDRRGFGRSDQPWTGNDYDTFADDIAQLIEHLDLKEVTLVGFSMGGGDVARYIARHGSARVAGLVLLGAVTPLFGQKPDYPQGVPLDVFARFKTELLKDRAQFISDFNAPFYGINKGQVVSQGVQTQTLQIALLASLKATVDCVTAFAETDFRPDMAKIDVPTLVIHGDGDQIVPFETTGKVAAELIKGAELKVYKDAPHGFAVTHAQQLNEDLLAFLKRSTFVAKDGTQIYFKDWGSGKPVLFSHGWILDADMWEYQMEYLSSRGYRT...
3T52_1_k12
0
-4.1
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753
P05164
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdSdYfPdAdIdPdRqIfYaAeEaTeTpLpNcMaLlLcKvRfAlKnKdPrRaVaHdSaIvDvEvYcLvKvDvGvGfYcQvAlLvEvKlAlLlNvMdSaPlEvEvIlIlDvWlVqDqKlSlTqLqRfGfRlGqGfApGrFhPrTpGsKvKlWlKvFlAlVlQvNaPdGdPdReYeFeIeCaNqAaDaEpSdEfPfGlTdFdKqDlRqIsIcIlEgRhDpPvHsLlLlIvEsGlIrIlIsSsScYnAsInGvAhNqEeAyYeIyYeIhReGqEvYpPrArGsYqYvIsLnRvDvArIqEvEvAcKvKvKvGqFcLaGaKaNc...
RSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSPEEIIDWVDKSTLRGRGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTFKDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEEAKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRLKPPYPVQKGLWGKPTVVNNVETIANVRFIISMGWEEYRYIGPSDYAGPKLFPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFSSEELDIPMDYSPLGFGGTGT...
9FEA_3_k12
0
-2.7
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753
P31490
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdNpPpLlYvRlAvAlIqHvQlLqFcLvAlLvDvLhPdTrPdNpDpEdEpSaVwLdSwLdQdVdGpPpHwLiCkHiLwAgEcHpPpTpDqHkLiLkMiFkTtRwLdEdGpQwGdDdAqTdApNdEpQqNqLdFdSdQpDdPqClKsPwIhLwGhRaDdPpEpSvGrEiRiLmLtWmNhRmQdPgLsQvLpLdDdRnAvQvIvHnHvQsLvEvQnLsVvAvAvAvEvEvLiRdMdNdPpLlYvRlAvAqIqHqQlLqFcLvAvLvDvLhPdTrPdNdDpEvEpSaVkLdSwLdQdVdGdPpHwLiCkHiLwAhEcHpPpTp...
MNPLYRAAIHQLFLALDLPTPNDEESVLSLQVGPHLCHLAEHPTDHLLMFTRLEGQGDATANEQNLFSQDPCKPILGRDPESGERLLWNRQPLQLLDRAQIHHQLEQLVAAAEELRMNPLYRAAIHQLFLALDLPTPNDEESVLSLQVGPHLCHLAEHPTDHLLMFTRLEGQGDATANEQNLFSQDPCKPILGRDPESGERLLWNRQPLQLLDRAQIHHQLEQLVAAAEELR
4JMF_1_k12
0
-4
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16758226
P15090
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COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CC(F)(F)C[C@@H]21
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2QTU_1_k12
1
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3776
206462
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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6D34_1_k12
0
-2.8
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1031
Q6RUV5
[CH2][Branch1][Ring1][CH2][CH3][OH0][H]
CCCO
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6IX6_1_k12
0
-2.6
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5FCW_2_k12
0
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24139
P68873
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6E20_2_k12
0
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s63
Q8R464
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OC[C@H]1O[C@H](Sc2cccc(F)c2)[C@H](O)[C@@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)[C@H]1O
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6RZJ_2_k12
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s241
P23687
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4AMZ_2_k12
1
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90655273
P06276
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OS(O)(O)CCN1CCOCC1
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6QAA_2_k12
0
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11744779
P12319
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C[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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1J86_4_k12
0
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445184
Q6J4G7
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4HMG_2_k12
0
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679
P24941
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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6Q49_1_k12
0
-2.2
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176
P29473
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3N68_4_k12
0
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s730
P05164
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CN1C=CC(c2cccc(COC3=C4NNN[C@H]4NC(N)=C3)c2)N1
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5QJ2_2_k12
1
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176
P0DOX8
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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9AU1_2_k12
0
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446875
P98170
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
O[C@H]1[C@H](O)COC[C@@H]1O
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2Y24_2_k12
0
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s937
P09386
[CH1][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N][CH1][=CH0][Branch2][Ring1][=C][OH0][CH0][=CH0][Branch1][#Branch2][CH1][CH1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][NH0][Branch1][C][H][CH1][Bran...
COc1cc(NC2C=C(OC3=C(C4C=CC=CN4)NC(C)C(C)=C3)C=CN2)cc(OC)c1OC
GdGdTqIpApRvTqIkVdLfQdEaSwIdGaKdGdRpFfGfEgVkWtRwGiKdWhRpGrEdEiVkAiVkKgIkFhSfSpRvEcEvRlSlWlFvRlEqAqEvIvYlQpTqVfMpLlRdHdEpNqIaLwGaFwIdAdAwDdNwKdDdNpGpTpWgTiQiLtWmLtViStDhYdHaEpHcGaSfLqFlDsYvLlNqRvYaTfVdTaVlElGlMlIlKqLaAlLlSsTnAlSvGnLqAvHsLqHqMdEwIdVdGdTpQsGtKgPfArIkAfHqRlDaLdKaSrKnNqIwLgVaKhKpNvGsTyCiChIgAhDdLrGsLlAmVwRg...
GGTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEG
2WOT_1_k12
1
-10.2
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444205
Q9R1E6
[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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WTNTSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIRVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTE...
3WAX_4_k12
0
-3.9
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753
P36889
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2YFR_1_k12
0
-3.4
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8117
P9WMC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DVQLVESGGGLVKPGGSLRLSCVASGFTFSNSEMHWVRQAPGKGLEWVSVISESGETTHYADSVKGRFTISRDNANNLLLLQMNSLRADDTAVYYCTRYNWNNRVYALDSWGQGVVVTVSSASTKGPSVFPLAPSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKEIVLTQSPATLSLSPGEGASLSCRASQTVIGSLAWYQQKPGQAPRLLIYGASSRATGIPDRFSGSGSGTDFTLTISSLEPEDFAVYYCQQYGNWPLTFGPGTR...
8GB8_5_k12
0
-4
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753
O75581
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8FFE_3_k12
0
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24229801
P9WIL5
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CN(C)S(=O)(=O)c1ccsc1
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4EFK_3_k12
0
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176
P50904
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6H93_3_k12
0
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447053
P05164
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1CXP_5_k12
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702
P9WIL5
[OH0][Branch1][C][H][CH2][CH3]
CCO
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3ISJ_1_k12
0
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444205
O00214
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7F5Q_1_k12
0
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5951
Q04828
[C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][OH0][H]
N[C@@H](CO)C(=O)O
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ATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGVTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
2WZ0_1_k12
0
-3
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284
Q460N5
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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MRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHKQGRNITSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIPEFAVSSSLLRERYKEKKTCKYLLPEKVQVYIERNGLYESMRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHNITSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPG...
3MLB_1_k12
0
-2.9
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s710
Q5R7D3
[C@@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH3][Branch2][Ring1][=Branch2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][P@][=...
CCCCC=CCCCC=CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCC
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HQTHAYHMVNPSPWPLTGALSALLMTSGLTMWFHFNSMTLLMIGLTTNMLTMYQWWRDVIRESTFQGHHTPAVQKGLRYGMILFIISEVLFFTGFFWAFYHSSLAPTPELGGCWPPTGIHPLNPLEVPLLNTSVLLASGVSITWAHHSLMEGDRKHMLQALFITITLGVYFTLLQASEYYEAPFTISDGVYGSTFFVATGFHGLHVIIGSTFLIVCFFRQLKFHFTSNHHFGFEAAAWYWHFVDVVWLFLYVSIYWWGSASGGGVPTDEEQATGLEREVMLAARKGQDPYNILAPKATSGTKEDPNLVPSITNKRIVGCI...
2EIK_4_k12
2
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174
Q00017
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5NRW_2_k12
0
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176
P50120
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6VID_1_k12
0
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124080856
P0DOX7
[CH0][=Branch1][C][=OH0][C@H1][Branch1][Ring1][OH0][H][C@@][Branch1][Ring1][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][Ring1][=N]
O=C1OC[C@](O)(CO)[C@H]1O
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5UHZ_2_k12
2
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446996
Q66282
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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6H9Y_2_k12
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8117
Q8FZV1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DSGLVTVESRHSVAETIERVAAKAKSMGMNVFTRVDHGAGAKEAGLGLPPTELIIFGNPQNGTVLMQDKRTIGLDLPIRALAWEDGSGKVWLTVNDPAWLAQRHSLGLSSDVAIKAMVTGTGTVTKYAAGDIIDSGLVTVESRHSVAETIERVAAKAKSMGMNVFTRVDHGAGAKEAGLGLPPTELIIFGNPQNGTVLMQDKRTIGLDLPIRALAWEDGSGKVWLTVNDPAWLAQRHSLGLSSDVAIKAMVTGTGTVTKYAAGD
7TJ1_3_k12
0
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753
P00734
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6T3Q_2_k12
0
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126843267
P17412
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C[C@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)C[C@H](c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1
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4R68_3_k12
2
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753
Q6WY08
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3S1V_2_k12
0
-3.3
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s703
P14273
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8HQ8_5_k12
0
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18645218
P09681
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
CO[C@H]1[C@H](O)[C@@H](CO)OC[C@@H]1O
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YAEGTFISDYSIAMDKIHQQDFVNWLLAQKGK
2QKH_5_k12
0
-3.1
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311
Q8Y8D7
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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3V8R_2_k12
2
-6.3
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8117
P29473
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6QXH_2_k12
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125132
Q9H2G2
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
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8CIR_2_k12
2
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s410
Q837V6
[CH3][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH0][CH2][CH1][=CH1][CH0][Branch2][Ring1][#Branch1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][C@@H1][Branch1][C][CH3][CH2][NH0][Branch1][C][H][CH2][CH2][CH2][Ring1][=Branch2][=CH0][Ring2][Ring1][#Branch1][Ring2][Ring1][C]
CC1=CNC=C2CC=CC(S(=O)(=O)N3CCCNC[C@@H]3C)=C12
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MSFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLICAFLTDREVRL...
3D9V_1_k12
1
-8.2
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174
P45568
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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QRTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7I_4_k12
0
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5287969
P69060
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CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
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1C8K_1_k12
1
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s673
P0C0Y9
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CCCC(C)=CCOC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c6c(c5C)C(=O)[C@H](C(=O)OC)c6c1[nH+]2)C(CC)=C4C)c(C(C)=O)c3C
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGINGYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLLGW...
1DS8_3_k12
1
-10.3
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174
A0A2I2F2J7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7WUP_1_k12
0
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753
Q15047
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5KH6_4_k12
0
-3
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s138
O08349
[P@@][=Branch1][C][=OH0][Branch2][Ring2][P][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][N][NH0][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH1][=CH1][Ring1][=Branch1][OH0][Ring2][Ri...
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=C4NCN4C=CNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
MdKeLeGaFeVeGdAlGdRqVaGrSlTlSlAvFlTvCcLlLvNpLhDpVhDqEeIyAeLyVaDyIcAdEfDvLsAqVaGvEsAqMvDvLsAqHvAvAnAvGvIvDpKhYhPhKhIyVgGgGgAhDaYlSlLsLcKaGpShEqIeIyVeVyTaAdGaLdAdRaKpPvGpMaTdRpLlDnLrAcHqKrNvAlGvIvIlKlDvIvAlKvKsIcVcEvNrAhPvEnShKaIyLeVyVeTyNpPvMfDqVlMsTqYlIsMsWpKvEsShGvKdPdRqNqErVtFwGyMqGaNfQlLlDlSqQvRlLlKvEvRvLvYvNvAfGvAw...
MKLGFVGAGRVGSTSAFTCLLNLDVDEIALVDIAEDLAVGEAMDLAHAAAGIDKYPKIVGGADYSLLKGSEIIVVTAGLARKPGMTRLDLAHKNAGIIKDIAKKIVENAPESKILVVTNPMDVMTYIMWKESGKPRNEVFGMGNQLDSQRLKERLYNAGARNIRRAWIIGEHGDSMFVAKSLADFDGEVDWEAVENDVRFVAAEVIKRKGATIFGPAVAIYRMVKAVVEDTGEIIPTSMILQGEYGIENVAVGVPAKLGKNGAEVADIKLSDEEIEKLRNSAKILRERLEELGY
2X0J_1_k12
1
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753
P07550
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GAAALVGGVLLIGAVLAGNSLVCVSVATERALQTPTNSFIVSLAAADLLLALLVLPLFVYSEVQGGAWLLSPRLCDALMAMDVMLCTASIFNLCAISVDRFVAVAVPLRYNRQGGSRRQLLLIGATWLLSAAVAAPVLCGLNDPAVCRLEDRDYVVYSSVCSFFLPCPLMLLLYWATFRGLQRWEVARRAKITGRERKAMRVLPVVVGAFLLCWTPFFVVHITQALCPACSVPPRLVSAVTWLGYVNSALNPVIYTVFNAEFRNVFRKAADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDK...
5WIU_3_k12
0
-3.4
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449381
P16201
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][C@@H1][Branch1][=Branch2][OH0][C@@H1][Branch1][Ring1][CH2][CH3][CH2][CH3][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][Ring2][Ring1][Branch2]
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
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EPEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPNECKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGKEWTYIGVDGPDNDALLKVKYGEAYTDTYHSYANKLLRTQESACNCIGGNCYLMITDGSASGVSECRFLKIREGRIIKEIFPTGRVKHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTDTYLDTPRPDDGSITGPCESNGDKGSGGIKGGFVHQRMESKIGRWYSRTMSKTERMGMGLYVKYDGDPWADSDALAF...
4CPY_3_k12
2
-6.6
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s175
P07339
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][OH0][CH0][=CH0][Branch1][#Branch2][CH1][=CH1][CH0][=Branch1][C][=OH0][CH2][Ring1][#Branch1][CH0][Branch1][P][CH0][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch2][=CH0][Ring2][Ring1][Branch1][CH1][=CH1][Ring2][Ring1][O]
O=C1C=CC2=C(C1)OC1C=C(O)C=CC1=C2c1ccccc1C(=O)O
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5TSV_1_k12
2
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753
O66726
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4I9Y_1_k12
0
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8117
P39434
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4BWA_1_k12
0
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16757114
Q9LNE6
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MKELIIVGAGGHGNEISWLAKRCGRVVRGFLDNTVEKQGTFIRDIPVLGTLDECSKFTDCDFVIAIGSPRARKKIIEHFFPEGEFTFATLIDPTATIGENIHIEEGTMICAGGILTVDVKLGKHCIVNTNAVLSHGVILGDYVTVAPNASISGDVSLGNIVEIGANATIREKVSVQDGAMVGMGSVVIRNILSNQVVVGNPAKLLKVIE
7TXP_1_k12
1
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s683
O32243
[CH3][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch2][Ring1][Branch2][CH2][SH0][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][#Branch2][H][NH0][Branch1][C][H][CH0][Ring2][Ring1][Branch1][=OH0]
Cc1cccc2c1NC(CSC1NNC(N)N1)NC2=O
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3SMI_1_k12
1
-9.2
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6503
V5TDY7
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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STILVIHGPNLNLLGKREPEVYGHLTLDNINRQLIAQAEQASITLDTFQSNWEGAIVDRIHQAQTEGVKLIIINPAALTHTSVALRDALLGVAIPFIEVHLSNVHAREAFRHHSYLSDKAIGVICGLGAKGYSFALDYAIEKIQPSTILVIHGPNLNLLGKREPEVYGHLTLDNINRQLIAQAEQASITLDTFQSNWEGAIVDRIHQAQTEGVKLIIINPAALTHTSVALRDALLGVAIPFIEVHLSNVHAREAFRHHSYLSDKAIGVICGLGAKGYSFALDYAIEKIQPSTILVIHGPNLNLLGKREPEVYGHLTLDNI...
5YL5_1_k12
2
-5.1
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8200
Q9P376
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4XPZ_1_k12
0
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6338613
P0ABQ6
[NH0][Branch2][Ring1][O][CH0][Branch2][Ring1][C][NH0][Branch1][C][H][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])NC(=[NH2+])NCCc1ccccc1
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5UIH_3_k12
1
-7.8
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176
P42212
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3CHM_1_k12
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174
P01863
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7KV0_1_k12
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753
Q9Y233
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6HOG_2_k12
0
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s413
599191
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7ECS_3_k12
1
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8117
P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5DJE_3_k12
0
-2.4
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8200
Q8N6T7
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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SMTTQQIDLQGPGPWGFRLVGGKDFEQPLAISRVTPGSKAALANLCIGDVITAIDGENTSNMTHLEAQNRIKGCTDNLTLTVARSEHESDL
2PKT_2_k12
0
-4.4
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532127
P26358
[CH0][=Branch1][C][=OH0][Branch1][S][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch1][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0]
O=C(Nc1cccc(Cl)c1)C(F)(F)F
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5RXD_1_k12
0
-4.7
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O96013
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5ZJW_4_k12
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8146
Q00404
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5232593
Q58622
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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4Q2B_3_k12
0
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79025
P05979
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1IGX_3_k12
0
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174
P06010
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7AJP_1_k12
0
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176
478977
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8SSK_2_k12
0
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174
A0A172J1V3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5K8F_1_k12
0
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s48
Q9ZGI5
[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)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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STQVRGYDFNRGVNYRALLEAFGTTGFQATNFGRAVQQVNAMIEKKLEPLSQDEDQHADLTQSRRPLTSCTIFLGYTSNLISSGIRETIRYLVQHNMVDVLVTTAGGVEEDLIKCLAPTYLGEFSLRGKELRENGINRIGNLLVPNENYCKFEDWLMPILDQMVMEQNTEGVKWTPSKMIARLGKEINNPESVYYWAQKNHIPVFSPALTDGSLGDMIFFHSYKNPGLVLDIVEDLRLINTQAIFAKCTGMIILGGGVVKHHIANANLMRNGADYAVYINTAQEFDGSDSGARPDEAVSWGKIRVDAQPVKVYADASLVF...
1RQD_1_k12
1
-8.9
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444205
P40732
[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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2VSC_1_k12
0
-3.8
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s98
P69912
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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KKQVTDLRSELLDSRFGAKSISTIAESKRFPLHEMRDDVAFQIINDELYLDGNARQNLATFCQTWDDENVHKLMDLSINKNWIDKEEYPQSAAIDLRCVNMVADLWHAPAPKNGQAVGTNTIGSSEACMLGGMAMKWRWRKRMEAAGKPTDKPNLVCGPVQICWHKFARYWDVELREIPMRPGQLFMDPKRMIEACDENTIGVVPTFGVTYTGNYEFPQPLHDALDKFQADTGIDIDMHIDAASGGFLAPFVAPDIVWDFRLPRVKSISASGHKFGLAPLGCGWVIWRDEEALPQELVFNVDYLGGQIGTFAINFSRPAG...
2DGL_1_k12
2
-6
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148822483
Q9MA74
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CCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
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7JTY_3_k12
2
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14080393
O14684
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)c1[nH]c(=O)[nH]c(=O)c1N2
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SARLSHVTVPVLDQDSAKEFYTEKLGFEVRNDMTMGGLRWLTVGPKDQPDVEMVLRRVGAPEYDEETAEQLRDLVAKGVIGVGVLHVDDTRATYERYRAAGVIFIQEPVKRPYGTEAVFRDDSGNWFSLTDARGARLSHVTVPVLDQDSAKEFYTEKLGFEVRNDMTMGGLRWLTVGPKDQPDVEMVLRRVGAPEYDEETAEQLRDLVAKGVIGVGVLHVDDTRATYERYRAAGVIFIQEPVKRPYGTEAVFRDDSGNWFSLTDARG
5UMW_1_k12
1
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174
Q9UDR5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5O1N_2_k12
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753
Q9AGA6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DVV_3_k12
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176
P00431
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5W4C_2_k12
0
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174
Q73PV9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RPLVIILMGSSSDMGHAEKIASELKTFGIEYAIRIGSAHKTAEHVVSMLKEYEALDRPKLYITIAGRSNALSGFVDGFVKGATIACPPPSDSFAGADIYSSLRMPSGISPALVLEPKNAALLAARIFSLYDKEIADSVKSYMESNAQKIIEDDSKLKRRPLVIILMGSSSDMGHAEKIASELKTFGIEYAIRIGSAHKTAEHVVSMLKEYEALDRPKLYITIAGRSNALSGFVDGFVKGATIACPPPSDSFAGADIYSSLRMPSGISPALVLEPKNAALLAARIFSLYDKEIADSVKSYMESNAQKIIEDDSKL
3RG8_1_k12
0
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s643
Q76LV2
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CC1=c2ccccc2=C(Cl)NN1
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VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK
2XDU_1_k12
1
-8.4
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753
Q86W56
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPIRKVLLLKEDHEGLGISITGGKEHGVPILISEIHPGQPADRCGGLHVGDAILAVNGVNLRDTKHKEAVTILSQQRGEIEFEVVYVGPIRKVLLLKEDHEGLGISITGGKEHGVPILISEIHPGQPADRCGGLHVGDAILAVNGVNLRDTKHKEAVTILSQQRGEIEFEVVYV
4NMP_1_k12
0
-3.3
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1032
A0L576
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][CH3][OH0][H]
CCC(=O)O
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EITIAGKLGAEPEILINMYKLVIEDETDLKVNVKPNMGKTSFVFNALKSGDIDIYPEFTGTVLETFLKENAKTHDPEEVYTQARDGLAKDFDMTYLKPMKYNNTYALAVSPEFAKENNLEKISDLGPVSDQVKAGFTLEFKDRSDGYKGIQDKYGLTFSNLKTMEPKLRYNAIKSGDINLLDAYSTDSELAQYKLKVLEDDQQLFPPYQGAPLMLTKTLDKYPELKKPLNKLAGKITDDEMRKMNYEVNVNGKSAYTVAKDYLKDQGIIK
4Z7E_1_k12
0
-3.6
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985
P13006
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)O
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PHDKSLDNSLTLLKEGYLFIKNRTERYNSDLFQARLLGKNFICMTGAEAAKVFYDTDRFQRQNALPKRVQKSGFGVNAIFGMDGSAHIHRKMLFLSLMTPPHQKRLAELMTEEWKAAVTRWEKADEVVLFEEAKEILCRVACYWAGVPLKETEVKERADDFIDMVDASGAVGPRHWKGRRARPRAEEWIEVMIEDARAGLLKTTSGTALHEMAFHTQEDGSQLDSRMAAIELINVLRPIVAISYFLVFSALALHEHPKYKEWLRSGNSREREMFVQEVRRYYPFIPFLGALVKKDFVWNNCEFKKGTSVLLDLYGTNHDP...
8HKD_2_k12
2
-7
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62551
Q59961
[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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6FRG_2_k12
0
-3
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s756
P18031
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C=CC1=C(C)c2cc3[nH]c(c(CCC(=O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c3C)c3c4[nH+]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)C(C)=C4C(=O)[C@@H]3C(=O)OC
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6JLM_11_k12
1
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s77
Q08432
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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4DQ6_1_k12
2
-6.4
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174
P31947
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ZO9_7_k12
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444718
Q8Y8D7
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4M73_2_k12
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753
Q8DIF8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1ZZR_1_k12
0
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s595
P02699
[CH3][C@][Branch1][Ring1][OH0][H][CH2][C@@H1][Ring1][Branch1][CH1][Branch1][C][CH3][OH0][H]
CC(O)[C@H]1C[C@]1(C)O
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ALWQFNGMIKCKIPSSEPLLDFNNYGCYCGLGGSGTPVDDLDRCCQTHDNCYMQAMKLDSCKVLVDNPYTNNYSYSCSNNEITCSSENNACEAFICNCDRNAAICFSKVPYNKEHKNLDMMNC
2BD1_1_k12
0
-4.7
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967
Q27783
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][#Branch2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)c1cc(=O)[nH]c(=O)[nH]1
YdNdPpElFqFvLvYvDvIvFvLlKvFvCcLlKvYpIhDqGvEvIvCsHlDvLvFvLlLvLcGlKlYvNpIpLhPdYfDdTpSdNqDfSdIpYqAqCwTfNaIqKvHpLqDtFfIsNhPfFeGeVaAeAeGpFsDaKqNqGlVrCrIqDvSsIqLvKrLlGpFgSqFeIyEeIhGhTqIaTwPaRaGaQdTqGfNdAdKpPpRfIkFdRaDdVlEvSlRlSkIiIfNgSqCrGqFrNgNyMrGhClDvKnVsTlEvNsLlIvLvFvRlKvRvQlEvEvDdKvLvLcSaKnHrIfVyGeVySeIyGfKyNdKlDpTdVpNd...
YNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDEFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFS...
4ORM_1_k12
1
-7.3
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