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
5288834
712939
[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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6GRJ_1_k12
0
-3.8
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753
Q9C1S9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6WXQ_1_k12
0
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5232593
Q9Y233
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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3FUE_2_k12
0
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s4
Q51956
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6PCB_1_k12
2
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171715938
Q96SW2
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CCN1CCCC[C@@H]1[C@@H](C)Oc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O
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8TZX_1_k12
1
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14196351
Q5RBV0
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CNc1ccccc1S(C)(=O)=O
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7HGY_2_k12
2
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s661
P09467
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8H5Z_1_k12
1
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444205
P00636
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1HJW_1_k12
2
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439747
Q9Y617
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446996
P11838
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439744
Q9DCX8
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448871
P09147
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1UDA_4_k12
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8117
Q04615
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5L0H_2_k12
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s95
Q02899
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3OI8_2_k12
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s593
P24941
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COC1=C2NCN([C@H]3C[C@H](O)[C@@H](CO)O3)C2NC(N)N1
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7DQQ_1_k12
2
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679
P02886
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5FYT_2_k12
0
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174
A7QEU4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8CRJ_2_k12
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679
Q6P9V9
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGpKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIqCdTdSpEvDqMfLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNnFiLwViQqArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSSGFRKMAFPSGKVEGCMVQ...
7GRY_1_k12
0
-2.7
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s616
Q91MA7
[NH0][Branch1][C][H][CH2][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH0][Ring1][=N][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H]
CCC(=O)NC1=CC(c2ccccc2)=CCN1
GdEdAdPdNqQpAqLdLaRdIaLdKeEpTvEqFkKdKfIdKaVqLdGdSvThVwYtKfGiLwWgIhPdEvGpEpKlVfKtIaPtVkAiIkKdEwLaRdEpAlTpSpPpKvAvNvKvElIvLvDlEqAvYvVvMlAsSsVdDdNdPqHqVaCwRhLfLpGhIwCyLpTpSsTiViQiLtIiMtQfLdMlPpFqGaSqLqLlDvYvVlRqEvHqKvDvNfIdGfSlQlYlLlLlNlWvClVqQsInAlKvGqMlNlYsLcEvDvRqRqLkVfHqRqDdLdAaAsRnNqVwLgVhKsTdPsQnHgViKhIgThDdFsGsRvAi...
GEAPNQALLRILKETEFKKIKVLGSTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGSLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAAAAEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPEDMDDVVDADEYLIP
8HV9_1_k12
2
-6.2
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176
Q8Y7F2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MTVEPFRNEPIETFQTEEARRAMREALRRVREEFGRHYPLYIGGEWVDTKERMVSLNPSAPSEVVGTTAKAGKAEAEAALEAAWKAFKTWKDWPQEDRSRLLLKAAALMRRRKRELEATLVYEVGKNWVEASADVAEAIDFIEYYARAALRYRYPAVEVVPYPGEDNESFYVPLGAGVVIAPWNFPVAIFTGMIVGPVAVGNTVIAKPAEDAVVVGAKVFEIFHEAGFPPGVVNFLPGVGEEVGAYLVEHPRIRFINFTGSLEVGLKIYEAAGRLAPGQTWFKRAYVETGGKDAIIVDETADFDLAAEGVVVSAYGFQGQ...
2J5N_4_k12
0
-2.7
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174
Q8A9M2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6LL0_1_k12
0
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753
Q9I6Z0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8HEN_2_k12
0
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8117
P04789
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4JEQ_1_k12
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444205
P08246
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2RG3_1_k12
0
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s171
P0C8E4
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9FCX_2_k12
1
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753
P31749
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMD...
5VV8_4_k12
0
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753
504697
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SKGEELFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTMKFICTTGKLPVPWPTLVTTLVLCFARYPDHMKQHDFFKSAMPEGYVQERTISFEDDGYYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNFNSHDAYITADKQKNGIRSNFKIRLNVEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQNALSKDPNEKRDHMVLLEFVTASGI
7A7V_3_k12
0
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5288845
P9WGV3
[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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STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDQVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
8G41_3_k12
0
-2.6
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444205
P15500
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4PE5_5_k12
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753
Q04771
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6ZOF_6_k12
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679
P45798
[OH0][=S@][Branch1][C][CH3][CH3]
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7H1Y_2_k12
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s255
Q27793
[OH0][=CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][#Branch1][CH3][CH2][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][NH0][Branch1][C][H][CH2][Ring1][Branch2]
CC1=CCNC=C1NC(=O)CC1=CC(Cl)=CNC1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDcMqLaNpPhNpYsEvDvLsLcIvRpKdSdNlHvNrFiLwViQaArGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GCQ_2_k12
2
-6.3
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137700773
O08760
[C@H1][Branch2][Ring1][Branch2][NH0][CH0][=CH0][Branch1][O][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH0][Ring1][N][=OH0][CH2][CH2][NH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][CH3][=...
COc1cc(NC(=O)N2CCC(n3c(=O)[nH]c4c(OC)cccc43)CC2)ccc1C
HdMaRaHqRdTdLcSvSvScPvAqLqWkAdSkIdPfCaPaRvSlEqLaRdLcDvLlVaLcAqSlGpQlSdFlRaWwKdEcQpSdPpAqHwWiSwGgVdLdApDfQwViWkTiLwTgQdTdErDtQmLiYiCiTgVtYdRfGfDvDvSpQpVrShRhPdTdLpEvErLvEvTvLvHcKqYqFqQvLvDvVdSdLpAvQvLqYlSvHlWlAvSvVlDdSvHvFsQvRvVlAdQpKvFqQgGnVhRfLfLgRaQgDaPlTlElClLlFlSlFvIlClSvSpNpNdNdIsAvRvIsTsGqMlVqEqRvLqCqQvAvFaGfPdRw...
HMRHRTLSSSPALWASIPCPRSELRLDLVLASGQSFRWKEQSPAHWSGVLADQVWTLTQTEDQLYCTVYRGDDSQVSRPTLEELETLHKYFQLDVSLAQLYSHWASVDSHFQRVAQKFQGVRLLRQDPTECLFSFICSSNNNIARITGMVERLCQAFGPRLIQLDDVTYHGFPNLHALAGPEAETHLRKLGLGYRARYVRASAKAILEEQGGPAWLQQLRVAPYEEAHKALCTLPGVGAKVADCICLMALDKPQAVPVDVHVWQIAHRDYGWHPKTSQAKGPSPLANKELGNFFRNLWGPYAGWAQAVLFSADLRQGSHM...
6G40_1_k12
1
-11
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79718
Q60631
[CH2][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCO
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2AOA_2_k12
0
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1567
780862
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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CHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY
2HE8_2_k12
0
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s526
Q07523
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Cc1ccc(S[C@@H]2SNNC2C(=O)O)cc1
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3SGZ_2_k12
1
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92332561
Q99036
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6D9T_1_k12
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5250297
P42556
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3JQF_2_k12
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134693727
P29473
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CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@@H]2CCOC2)c1
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5WH5_1_k12
1
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P30381
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P04746
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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174
Q15562
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4QST_1_k12
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6503
P19172
[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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QWGHQEVPAKFNFASDVLDHWADMEKAGKRPPSPALWWVNGKGKELMWNFRELSENSQQAANVLSGACGLQRGDRVAVVLPRVPEWWLVILGCIRAGLIFMPGTIQMKSTDILYRLQMSKAKAIVAGDEVIQEVDTVASECPSLRIKLLVSEKSCDGWLNFKKLLNEASTTHHCVETGSQEASAIYFTSGTSGLPKMAEHSYSSLGLKAKMDAGWTGLQASDIMWTISDTGWILNILCSLMEPWALGACTFVHLLPKFDPLVILKTLSSYPIKSMMGAPIVYRMLLQQDLSSYKFPHLQNCVTVGESLLPETLENWRAQT...
3C5E_2_k12
0
-3
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284
O70589
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
SdNdSpSvQqAqWqQaPqGfVdAwMqPdNvLvYlKqMpQdRqMfLaLaEdKdCqDdLaQpNqYaGpDdSfAfTdLaPdKpGpIqMdMpNlVlAlKnYlTlQsLvClQsYvLvNlTvLaTlLqAqVfPaYqNqMaRfVeIeHeFeGpAqGqSdDpKvGqVeAgPsGnTqAvVnLvRcQvWaLhPdTpGnThLqLyVeDySeDyLcNdDhFhVdSyDpAhDpSyTyLaIhGrDfCvAvTqVkHdTwApNaKaWhDqLeIyIeSyDpMdYdDdPpKcTlKvNvVcTpKdEdNlDdSaKdEpGgFcFvTvYvIvClGvFcIcQl...
SNSSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNN
7JYY_1_k12
0
-2
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17472
P96789
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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MAQANFGVVGMAVMGKNLALNVESRGYTVAIYNRTTSKTEEVFKEHQDKNLVFTKTLEEFVGSLEKPRRIMLMVQAGAATDATIKSLLPLLDIGDILIDGGNTHFPDTMRRNAELADSGINFIGTGVSGGEKGALLGPSMMPGGQKEAYDLVAPIFEQIAAKAPQDGKPCVAYMGANGAGHYVKMVHNGIEYGDMQLIAESYDLLKRILGLSNAEIQAIFEEWNEGELDSYLIEITKEVLKRKDDEGEGYIVDKILDKAGNKGTGKWTSESALDLGVPLPLITESVFARYISTYKDERVKASKVLSGPALDFSGDKKEVI...
2IZ0_4_k12
0
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6JAH_6_k12
1
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s1017
O06417
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CC(=O)C1=C2NC3C=CC=CC3=C2C=C(C(=O)O)N1
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6H1B_1_k12
1
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s27
P03366
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6H73_1_k12
1
-9.1
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753
P09960
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVY...
8AWH_2_k12
0
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25113134
P00572
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch2][CH2][C@@H1][Ring2][Ring1][=Branch1][OH0][H]
Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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TSARGQLILIEGLDRSGKSTQASILSTKLSPSKLIKFPDRSTPIGKLINEYLTNKSFTLSDQAAHLLFSANRWELSQQIQDLLNQGYFIILDRYIYSGIAYTLAKNDFHDETISQGKNKQQLNNIDWLLSPDKGLPKPDLTLFLTLDLEEISKRKGWGDERYELQQFQAKVKQCFLEILDTNKDPTIRIVDVGGKTIDQVTTQLWEIIETNKNHELINDSIQFIT
5UIV_1_k12
1
-8.9
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s81
Q8DIQ1
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CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CS(O)(O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
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GLPWYRVHTVLINDPGRLIAAHLMHTALVAGWAGSMALYELATFDPSDPVLNPMWRQGMFVLPFMARLGVTGSWSGWSITGETGIDPGFWSFEGVALAHIVLSGLLFLAACWHWVYWDLELFRDPRTGEPALDLPKMFGIHLFLAGLLCFGFGAFHLTGLFGPGMWVSDPYGLTGSVQPVAPEWGPDGFNPYNPGGVVAHHIAAGIVGIIAGLFHILVRPPQRLYKALRMGNIETVLSSSIAAVFFAAFVVAGTMWYGSATTPIELFGPTRYQWDSSYFQQEINRRVQASLASGATLEEAWSAIPEKLAFYDYIGNNPAK...
8IRF_3_k12
0
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3KSI_1_k12
0
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s754
O55173
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CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)[C@@H](O)C1NO[C@H](c2ccccc2)N1
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4CIA_2_k12
1
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174
H9JTG9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5AZ1_3_k12
0
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s748
P38491
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1MOS_1_k12
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8172
P0ABQ6
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753
P00551
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5O8X_1_k12
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16122526
P0A2K1
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7L03_2_k12
1
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54046593
Q92900
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C[C@H](Cc1ccccc1)NO
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7JJQ_1_k12
2
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753
Q9WMX2
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OCC(O)CO
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6CXB_1_k12
0
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880
O59580
[CH0][Branch1][C][CH3][=Branch1][C][=OH0][CH1][=OH0]
CC(=O)C=O
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SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDFPDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNQKIEGFKRLDCQSAMFNDYNFVFTSFAKHFFEGTEKLLEVWFSRQQGSGDLRTIPRSEWDILLKDVQCSIISVTKTDKQEAYVLSE
3H0V_1_k12
0
-3.5
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273
P29991
[CH2][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCCN
WdEvEvWvDvRvEvIvEvNvYvTd
WEEWDREIENYT
1GZL_2_k12
0
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753
Q5NVQ3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KDPGRGLPVEEYHYGMQLDVKNVLHRTDNSTRTGVVPVTVVYEDHSGELHKIRFLEWGGSTS
4F98_1_k12
0
-3
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176
Q60187
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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ASTISVKDENGTVKVPKDAKRIVVLEYSFADALAALDVKPVGIADDGKKKRIIKPVREKIGDYTSVGTRKQPNLEEISKLKPDLIIADSSRHKGINKELNKIAPTLSLKSFDGDYKQNINSFKTIAKALNKEKEGEKRLAEHDKLINKYKDEIKFDRNQKVLPAVVAKAGLLAHPNYSYVGQFLNELGFKNALSDDVTKGLSKYLKGPYLQLDTEHLADLNPERMIIMTDHAKKDSAEFKKLQEDATWKKLNAVKNNRVDIVDRDVWARSRGLISSEEMAKELVELSK
3LI2_1_k12
0
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Q6P9V9
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5S5Y_2_k12
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33032
O00560
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N[C@@H](CCC(=O)O)C(=O)O
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7FT3_5_k12
0
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s29
P17243
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O=C(O)C(Cc1ccc(Oc2ccccc2Br)cc1)=[NH+]C(=O)c1ccccc1
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MSMSYTWTGALITPCAAEESKLPINALSNSLLRHHNLVYSTTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRSLSSRAVNHIRSVWKDLLEDTDTPIQTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKAKKCPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYVGGPMTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVNGDD...
1YVF_2_k12
1
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8172
Q8N6T7
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLE
8AKA_4_k12
0
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s219
231050
[CH0][Branch1][Ring1][CH1][=OH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][CH1][Branch1][C][CH3][CH0][=CH0][Ring1][=N][NH0][Branch1][C][H][CH0][=CH0][Branch1][Ring2][OH0][Ring1][#Branch1][CH0][Branch1][C][CH3][=CH1][CH1][=CH0][Ring1][Branch2][CH1][=OH0]
Cc1ccc(C=O)c2c1OC1=C(N2)C(C=O)=C(N)C(=O)C1C
TdVpPvGpVcTvVpPvGpVd
TVPGVTVPGV
6J0H_1_k12
0
-4.2
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[0,1,0,1,0,1,0,0,0,0]
[0,1,0,1,0,1,1,0,0,0]
10878353
P24670
[CH2][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@][Ring1][=C][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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4CNP_1_k12
2
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s739
Q9X0Z6
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C[C@H]1O[C@@H](N2CNC3=C(N)NCN[C@@H]32)[C@H](O)[C@@H]1O
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5FEZ_2_k12
1
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86341381
P9WMW9
[CH2][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][NH0][Ring1][N][H]
O=C(O)C1=CNCC(O)=C1
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TRRAEVAGGGFAGLTAAIALKQNGWDVRLHEKSSELRAFGAGIYLWHNGLRVLEGLGALDDVLQGSHTPPTYETWMHNKSVSKETFNGLPWRIMTRSHLHDALVNRARALGVDISVNSEAVAADPVGRLTLQTGEVLEADLIVGADGVGSKVRDSIGFKQDRWVSKDGLIRLIVPRMKKELGHGEWDNTIDMWNFWPRVQRILYSPCNENELYLGLMAPAADPRGSSVPIDLEVWVEMFPFLEPCLIEAAKLKTARYDKFETTKLDSWTRGKVALVGDAAHAMCPALAQGAGCAMVNAFSLSQDLEEGSSVEDALVAWET...
4H2R_3_k12
0
-4.8
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4CL9_2_k12
0
-2.6
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s547
Q9H2K2
[CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][P][CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][CH1][=CH0][Ring1][=N][NH0][Ring1][P][H][CH1][=CH0][Branch1][O][CH2][CH2][N@+1][Branch1][C][H][Branch1][C][H][H][CH1][=CH0][Ring2][Rin...
NC(=[NH2+])c1ccc2c(c1)NC(c1cc(CC[NH3+])cc(-c3ccccc3)c1O)N2
IdVaGqGfYaTqCcGdAfNlTpVqPqYqQkVkSfLwNdSqGpYdHgFfCeGiGwSgLaIaNfSqQfWkViVkSfAfAlHvCvYdKdSaGrItQwViRwLgGrEdDfNqIqNvVdVcEpGdNpEiQdFtIfSrAfSpKdSkIaVqHpPpSpYqNdSvNvTlLrNaNsDgImMiLmItKtLtKpSdAtAhSdLdNdSsRsVhAhSgIfSaLaPdTpSdCaAdSdAfGfTfQkCwLkIqSkGfWqGaNaThKdSlSpGdTgSdYtPgDrVgLmKtCiLdKiAkPtIwLhShDpSvSlCvKcSvAlYvPpGpQrIdTdSpNqMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
1O38_1_k12
1
-8.6
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s575
P02699
[NH0][Branch2][Ring1][Ring2][CH2][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][Ring1][#Branch2][CH0][Branch2][Ring1][#Branch2][CH0][=CH1][CH1][=CH0][Branch1][S][OH0][CH0][=CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH2][Ring1][Branch2][CH1][=CH1][Ring1][#C][=CH1][CH1][...
NC1=CC=CC(Cn2c(-c3ccc(OC4=CNCNC4)cc3)ccc2-c2ccccc2Cl)N1
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3L38_1_k12
1
-9.8
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s671
P37269
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][=C][C@@H1][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch1][OH0][H][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Ring1][S][=CH0][Ring2][Ring1][=Branch1][NH0][Branch1][C][H][H]
NC1=C2NNC([C@@H]3OC[C@@H](O)[C@H]3O)=C2NCN1
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1IFU_1_k12
2
-6.7
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3776
P22188
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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7B6J_2_k12
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78146880
P0DOX8
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CC(C)(c1ccc(O)cc1)c1ccc(O)c(F)c1
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6K3N_1_k12
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s966
P03007
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6NR7_1_k12
2
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s63
Q9Y697
[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][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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SSLRPLYMDVQATTPLDPRVLDAMLPYLINYYGNPHSRTHAYGWESEAAMERARQQVASLIGADPREIIFTSGATESNNIAIKGVARFYRSRKKHLITTQTEHKCVLDSCRSLEAEGFQVTYLPVQKSGIIDLKELEAAIQPDTSLVSVMTVNNEIGVKQPIAEIGRICSSRKVYFHTDAAQAVGKIPLDVNDMKIDLMSISGHKIYGPKGVGAIYIRRRPRVRVEALQSGGGQERGMRSGTVPTPLVVGLGAACEVAQQEMEYDHKRISKLSERLIQNIMKSLPDVVMNGDPKHHYPGCINLSFAYVEGESLLMALKDV...
6WI2_8_k12
2
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6971307
P94845
[C@@H1][Branch1][N][CH2][CH2][P@@][Branch1][C][CH3][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H]
C[P@](=O)(O)CC[C@@H](N)C(=O)O
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5ZLP_3_k12
2
-6
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s588
Q9U6Y8
[C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][Branch2][Ring1][Ring1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCC
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AEVTQLSNGIVVATEHNPSAHTASVGVVFGSGAANENPYNNGVSNLWKNIFLSKENSAVAAKEGLALSSNISRDFQSYIVSSLPGSTDKSLDFLNQSFIQQKANLLSSSNFEATKKSVLKQVQDFEDNDHPNRVLEHLHSTAFQNTPLSLPTRGTLESLENLVVADLESFANNHFLNSNAVVVGTGNIKHEDLVNSIESKNLSLQTGTKPVLKKKAAFLGSEVRLRDDTLPKAWISLAVEGEPVNSPNYFVAKLAAQIFGSYNAFEPASRLQGIKLLDNIQEYQLCDNFNHFSLSYKDSGLWGFSTATRNVTMIDDLIHF...
4PD4_2_k12
2
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8117
P01556
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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174
Q60151
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4MIJ_2_k12
0
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444205
P19549
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s605
P17597
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7STQ_3_k12
1
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s646
P0AEX9
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5T05_8_k12
0
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