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
6503
Q87041
[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
RdSaLqAqNaAaPaIeMeIeLeNeGePpNpLlNqLcLqGqQvRdQdPcEvIfYaGnSnDdThLvAvDnVlEqAvLvCqVqKvAlAsAvAvHlGnGhTgVyDdFyRdQySdNhHdEpGvEvLlVlDvWvIlHvEvAcRlLpNtHhCqGaIyVeIyNaPhApApYcSqHlTpSdVpAsInLlDvAsLlNvTvCsDpGpLhPaVyVeEyVeHaIqSgNqIqHcQvRdEdPvFsRsHnHgSgYsVnSvQvRrAhDpGyVyVyAyGnCpGhVsQcGrYsVsFvGsVsEvRvIsAnAvLsAsGdRdSfLqAqNqAaPaIeMeIeLe...
RSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGTVDFRQSNHEGELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLPVVEVHISNIHQREPFRHHSYVSQRADGVVAGCGVQGYVFGVERIAALAGRSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGTVDFRQSNHEGELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLPVVEVHISNIHQREPFRHHSYVSQRADGVVAGCGVQGYVFGVERIAALAGRSLANAPIMILNGPNLNLLGQR...
2BT4_1_k12
0
-4.9
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753
Q9I685
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEI...
8CFM_4_k12
0
-2.7
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10819507
P10760
[C@@H1][Branch2][Ring1][O][NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][#Branch2][BrH0][H][Branch2][Ring1][Branch1][CH2][CH0][=CH1][CH0][Branch1][#Branch2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][C...
COc1cc(Br)c(C(=O)N[C@H](Cc2cccc(Oc3ccccc3)c2)[C@@H](O)CN(CCc2ccc(Cl)cc2Cl)C(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC
GdPdIaPdEfVdLwKdNqYdMvDvApQaYiYwGtEwIkGfIwGaTvPlPtQdCiFfTiVdVgFpDdTpGvSdSdNdLdWdVdPaSaIpHpCdKdLcLpDpIpAvCnWvIvHgHdKhYdNdSqDvKvShSpTfYkVdKdNdGfTqSkFdDwIdHdYdGpSpGdSiLdSiGdYgLdSiQdDtTdVmSgVrPhCrQnSdGdGdVdKdVlEpRpQfVdFdGdEdAdTpKdQdPdGdIcTpFvIvApAdKpFdDdGdIdLqGdMdAaYaPlRqIpSdVdNvNsVgLqPgVpFlDrNsLcMvQvQvKvLvVaDpQfNsIkFkSwFk...
GPIPEVLKNYMDAQYYGEIGIGTPPQCFTVVFDTGSSNLWVPSIHCKLLDIACWIHHKYNSDKSSTYVKNGTSFDIHYGSGSLSGYLSQDTVSVPCQSGGVKVERQVFGEATKQPGITFIAAKFDGILGMAYPRISVNNVLPVFDNLMQQKLVDQNIFSFYLSRDPDAQPGGELMLGGTDSKYYKGSLSYLNVTRKAYWQVHLDQVEVASGLTLCKEGCEAIVDTGTSLMVGPVDEVRELQKAIGAVPLIQGEYMIPCEKVSTLPAITLKLGGKGYKLSPEDYTLKVSQAGKTLCLSGFMGMDIPPPSGPLWILGDVFIG...
4OC6_1_k12
1
-9.6
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4369116
P25924
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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6NGE_2_k12
1
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445184
A0A087WNH6
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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6OJ1_2_k12
0
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s402
A0A649V088
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CON[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC[C@H](COC(C)=O)[C@H]2C(=O)O)C1=CSC(N)N1
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TSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCGTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGAGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRADVLASAARIIAEGL
4PM9_1_k12
1
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s591
P40337
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CC1=C(c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)c3cccc(N)c3C)cc2)SCN1
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VLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIAH
4B9K_2_k12
1
-9
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s638
Q6B0I6
[NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Branch1]
C[C@@H]1NC=C(COP(=O)(O)O)C(CN)=C1O
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SMLGDVERFFSKKALEMRASEVRELLKLVETSDIISLAGGLPNPKTFPKEIIRDILVEIMEKYADKALQYGTTKGFTPLRETLMKWLGKRYGISQDNDIMITSGSQQALDLIGRVFLNPGDIVVVEAPTYLAALQAFNFYEPQYIQIPLDDEGMKVEILEEKLKELKSQGKKVKVVYTVPTFQNPAGVTMNEDRRKYLLELASEYDFIVVEDDPYGELRYSGNPEKKIKALDNEGRVIYLGTFSKILAPGFRIGWMVGDPGIIRKMEIAKQSTDLCTNVFGQVVAWRYVDGGYLEKHIPEIRKFYKPRRDAMLEALEEFM...
3AV7_3_k12
1
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s171
Q5R6Y2
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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5F8E_1_k12
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s676
O48917
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1I24_2_k12
1
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5KON_1_k12
0
-3.6
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753
P0AEX9
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5ZK7_3_k12
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s761
P41182
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4WDG_1_k12
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176
P29474
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6EDH_4_k12
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s79
P0A2K1
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5N2A_1_k12
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447053
P11609
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5VCJ_4_k12
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s294
P0A433
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5EI2_1_k12
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657014
P00183
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CC1(C)[C@@H]2CC[C@@]1(C)C(O)C2
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2ZWU_2_k12
2
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s225
O52792
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7XZO_2_k12
1
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174
P04637
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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444205
Q96MS0
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3DX3_1_k12
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O=CO
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GPLSLSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIMEYAKYGSLRGFLRESRKRALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR
6I83_1_k12
0
-1.7
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753
P17947
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdIdRdLpYlQvFlLvLvDvLcLaRvSvGvDpMpKvDqSaIkWyWaVpDdKvDvKqGqTkFiQfFgSdSpKvHpKvEqAvLvAqHqRvWvGcIvQvKvGvNdRpKdKrMgTgYvEvKvMsAvRvAvLvRcNvYcGcKvTvGqEqVkKaKdVdKpKdKhLrTmYiQgFgSdGpEvVnLsGvRd
KIRLYQFLLDLLRSGDMKDSIWWVDKDKGTFQFSSKHKEALAHRWGIQKGNRKKMTYEKMARALRNYGKTGEVKKVKKKLTYQFSGEVLGR
8EJ8_1_k12
0
-2.7
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174
712266
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TTTQNVVLTKYGFDKDVTAIDRATDQIWTGDGAKPLQGVDFTIYNVTANYWASPKDYKGSFDSAPVAATGTTNDKGQLTQALPIQSKDASGKTRAAVYLFHATNPRAGYNTSADFWLTLPAKAAADGNVYVYPKNVQKTTYERTFVKKDAETKEVLEGAGFKISNSDGKFLKLTDKDGQSVSIGEGFIDVLANNYRLTWVAESDATVFTSDKSGKFGLNGFADNTTTYTAVETNVPDGYDAAANTDFKADNSSSDILDAPSGILPTTQNVVLTKYGFDKDVTAIDRATDQIWTGDGAKPLQGVDFTIYNVTANYWASPKD...
5HBB_1_k12
0
-3.1
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4369043
Q3YY33
[CH0][Branch2][Ring1][O][CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@@H1][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][=OH0][=CH1][CH1][=CH0][Branch2][Ring2][N][NH0][Branch1][C][H][CH2][C@@H1][NH0][Branch1][C][CH3][CH0][=CH0][Branch2][Ring1][Branch1][NH0][Branch1...
CN1C2=C(NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)NC(N)NC2=O
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MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI
1TLS_2_k12
1
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176
P33981
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6FR4_2_k12
0
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6603822
P04578
[CH2][Branch2][Ring1][Ring1][CH2][CH2][C@@H1][Branch1][N][C@@H1][Branch1][Ring2][CH2][OH0][H][NH0][Branch1][C][H][H][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCC[C@H](O)[C@H](N)CO
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AATSRDALPNTEASGPTHSKEIPALTAVETGATNPLVPSDTVQTRHVVQHRSRSESSIESFFARGACVTIMTVDNSASTTNKDKLFAVWKITYKDTVQLRRKLEFFTYSRFDMELTFVVTANFTETNNGHALNQVYQIMYVPPGAPVPEKWDDYTWQTSSNPSIFYTYGTAPARISVPYVGISNAYSHFYDGFSKVPLKDQSAALGDSLYGAASLNDFGILAVRVVNDHNPTKVTSKIRVYLKPKHIRVWCPRPPRAVAYYGPGVDYKDGTLTPLSTKDLTTYGLPVMNTPGSNQYLTADNFQSPCALPEFDVTPPIDIP...
1AR7_2_k12
1
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448032
Q5UJH8
[CH2][Branch1][=N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCOCCOCCOCCO
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AMNEKLAKKKIVSIDAGRKYFSPEQLKEIIDKAKHYGYTDLHLLVGNDGLRFMLDDMSITANGKTYASDDVKRAIEKGTNDYYNDPNGNHLTESQMTDLINYAKDKGIGLIPTVNSPGHMDAILNAMKELGIQNPNFSYFGKKSARTVDLDNEQAVAFTKALIDKYAAYFAKKTEIFNIGLDEYANDATDAKGWSVLQADKYYPNEGYPVKGYEKFIAYANDLARIVKSHGLKPMAFNDGIYYNSDTSFGSFDKDIIVSMWTGGWGGYDVASSKLLAEKGHQILNTNDAWYYVLGRNADGQGWYNLDQGLNGIKNTPITS...
2YLL_2_k12
0
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753
P11413
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2BH9_1_k12
0
-2.7
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s396
P00742
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][=N][CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][=OH0][NH0][Branch1][C][H][C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring2][Ring1][Branch2][H]
O=C(O)C1=C(C(=O)N2CCOCC2)N[C@H](c2ccccc2)N1
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2XP8_2_k12
1
-7.2
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174
Q8K2I4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4DST_2_k12
0
-2.3
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40677
Q32S26
[S@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
CS(O)(O)O
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6DDI_3_k12
0
-3
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s287
Q9QUK6
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CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
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PCIEVVPNITYQCMDQKLSKVPDDIPSSTKNIDLSFNPLKILKSYSFSNFSELQWLDLSRCEIETIEDKAWHGLHHLSNLILTGNPIQSFSPGSFSGLTSLENLVAVETKLASLESFPIGQLITLKKLNVAHNFIHSCKLPAYFSNLTNLVHVDLSYNYIQTITVNDLQFLRENPQVNLSLDMSLNPIDFIQDQAFQGIKLHELTLRGNFNSSNIMKTCLQNLAGLHVHRLILGEFKDERNLEIFEPSIMEGLCDVTIDEFRLTYTNDFSDDIVKFHCLANVSAMSLAGVSIKYLEDVPKHFKWQSLSIIRCQLKQFPTL...
3VQ2_1_k12
2
-6.3
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444766
P18031
[NH0][Branch1][C][H][CH2][CH0][=CH0][Branch1][Branch1][CH2][CH2][Ring1][#Branch1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][#C][NH0][Branch1][O][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H][H][SH0][Ring2][Ring1][Ring1]
O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
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5KA1_3_k12
1
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753
O25608
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3QDL_2_k12
0
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66691071
Q57834
[CH0][Branch1][S][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][C@@][Branch1][C][CH3][Branch1][C][CH3][BrH0][H][CH1][=CH1][Ring2][Ring1][#Branch1]
CC(C)(Br)C(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1
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MDEFEMIKRNTSEIISEEELREVLKKDEKSAGIGFEPSGKIHLGHYLQIKKMIDLQNAGFDIIIELADLHAYLNQKGELDEIRKIGDYNKKVFEAMGLKAKYVYGSEFQLDKDYTLNVYRLALKTTLKRARRSMELIAREDENPKVAEVIYPIMQVNGCHYLGVDVAVGGMEQRKIHMLARELLPKKVVCIHNPVLTGLDGEGKMSSSKGNFIAVDDSPEEIRAKIKKAYCPAGVVEGNPIMEIAKYFLEYPLTIKRPEKFGGDLTVNSYEELESLFKNKELHPMDLKNAVAEELIKILEPIRKRLLEHH
4PBS_1_k12
1
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P33183
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445184
O66747
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1LRH_1_k12
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138398054
Q9Z2X8
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CC(=[NH2+])NCCCC[C@H](N)C(=O)O
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6DGE_1_k12
2
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155570082
Q13322
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Cc1ccc(C(=O)N2CCN(C(=O)NCC3CC3)CC2)o1
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5S94_1_k12
1
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s166
Q99KH8
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][SH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1S
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HHAADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIM...
6LBB_5_k12
2
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445184
P01008
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753
P15559
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8OK0_2_k12
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311
815047
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124886
P32357
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5F8B_1_k12
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s496
P10121
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6NC4_3_k12
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679
P28845
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7GAX_1_k12
0
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s421
Q9UNN8
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7Q5D_2_k12
1
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8172
Q8CDM1
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7B62_4_k12
0
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s646
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2ZDQ_1_k12
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8117
Q9UBT6
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6CST_2_k12
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s71
F2R776
[CH0][Branch1][Ring1][OH0][H][=CH0][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][=CH0][CH0][Ring1][=Branch2][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH0][Ring2][Ring1][Branch1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH1][CH1][=CH1][C@H1]...
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
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MFDVIVVGGGPTGLMLAGELRLHGVRVLVLEKETEPTRQSRAQGLHVRSIEVMAQRGLLERFLERGHTVAVGGFFAGLATSWPERLDTAHSYVLAVPQVITEQLLAEHATALGAEIRRGRALVGLRQDEDGVTVDLADGEQLRARYVVGCDGGRSTVRKLLGVAFPGEPSRVETLLGEMASQEELTSVMTEVRKTQQRFGAMPGVFRVVVPAEGVAEDRTASPTLDEFKQQLRAHAGTDFGVHSPRWLSRFGDATRQAERYRVDRVFLAGDAAHIHPPTGGQGLNLGIQDAFNLGWKLAAEVDGWAPEGLLDTYHAERHP...
6BRD_1_k12
1
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s22
P56598
[C@H1][Branch2][Ring1][Branch1][CH2][CH2][CH2][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][H][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][CH0][=Branch1][C][=OH0][OH0][H]
NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C(=O)O
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5JGQ_2_k12
2
-6.7
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5232593
Q00404
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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3SBQ_1_k12
0
-3
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444205
P21836
[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
NdLaCwPvFvGcEcVvFpNvApTlRdFaAaSaVlYlAaWkNdRkKdRwIiSdNdChVdAyDdYlSvVvLvYvNvSdApSqFwSpTfFkKdCfYdGpVdSdPsTvKpLpNpDpLdCdFdTpNtVkYmAkDiSkFhVkIdRfGqDqEcVlRvQqIpAdPaGpQhTdGdNqIrAcDfYrNgYaKhLaPhDnDrFfTgGwCiVkItAkWhNfSdNlNvLrDqSaKdVvGqGfNrYfNnYhLkYgRfLrFdRdKpStNgLdKdPhFpEdRhDdIdSdTqEaIwYdQaAqGdSpTdPdCaNpGrVhKdGdFdNrCiYhFrPgLmQg...
NLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGNIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPCNGVKGFNCYFPLQSYGFQPTYGVGYQPYRVVVLSF
7PS6_1_k12
0
-4.7
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s486
Q5KXG9
[NH0][Branch1][C][H][CH2][C@H1][Branch2][Ring1][C][CH2][CH0][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch2][CH2][CH1][=CH1][C@H1][Branch2][Ring1][#Branch2][CH0][=CH1][CH1][=CH0][Branch1][S][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C...
NC(=O)C[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](CC(=O)O)[C@@H](c2ccc(C(C(=O)O)C(=O)O)cc2)C=CC[C@@H](Cc2cccc3ccccc23)CNC1=O
HdPvWlFeFdGeKaIdPdRpAvKvAvEfEvMvLvSvKvQdRpHdDwGfAnFwLhIkRyEaSdEpSpAdPdGpDwFiSwLiSwVtKdFhGdNhDgViQdHiFfKtVfLdRaDdGpAvGgKdYtFdLrWdVdVdKdFdNpSdLpNvEvLvVlDvYvHlRqSpTpSaVpSdRdNpQdQrIdFhLdRdDd
HPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRD
2AOA_1_k12
1
-10.1
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[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]
[0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,1,1,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
12389
P42111
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC
TdPvIvAlRvGvLcLvRvVvGpLdTaPlDlVnVqTlIvLvGlTlTvAqSlVlAcGlAlLqTpLcFlPlMvGlKvLlFqAsGnAlCvVsVnWvFvFsVvLvFsDnMvLsDsGvAvMnAqRvEvRvGvGhGdTdRpFvGsAvVvLsDnAlTvCsDvRlIsSsDlGlAsVnFlCvGsLnLlWnWcIpAvFpHvMhRdDcRvPvLlVnIvAlTsLvIlClLnVvTlSvQnVlIlSvYvIlKqAvRvAcEvAvSvGpLfRgGfDdGdGlRpPvEvRlLsIvIlVqLsTvGlArGcVlSlDvFpPpFpVnPrWdPvPcAsLnSsVv...
TPIARGLLRVGLTPDVVTILGTTASVAGALTLFPMGKLFAGACVVWFFVLFDMLDGAMARERGGGTRFGAVLDATCDRISDGAVFCGLLWWIAFHMRDRPLVIATLICLVTSQVISYIKARAEASGLRGDGGRPERLIIVLTGAGVSDFPFVPWPPALSVGMWLLAVASVITCVQRLHTVWTSPGAIDRMTTPIARGLLRVGLTPDVVTILGTTASVAGALTLFPMGKLFAGACVVWFFVLFDMLDGAMARERGGGTRFGAVLDATCDRISDGAVFCGLLWWIAFHMRDRPLVIATLICLVTSQVISYIKARAEASGLRG...
6H53_1_k12
2
-5.8
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174
P29476
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3NF9_1_k12
0
-2.8
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679
P49841
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGR...
4ACC_1_k12
0
-2.1
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s746
P38491
[C@@H1][Branch2][Ring2][N][NH0][Branch2][Ring2][#Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][#Branch1][NH0][Branch1][C][H][CH2][CH3][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][#Branch2][NH0][Branch1][C][CH3][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][CH2][CH2][Ring1][O][H][Branch1][#Branch2][CH2][CH0][=...
CCNc1cc(C(=O)N[C@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc2c1CCCS(=O)(=O)N2C
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EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPQVTVRANIAAITESDKFFIQGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTQQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGT...
2WF3_1_k12
1
-11.7
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88976978
C0HK20
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CC(=O)N[C@H]1CO[C@H](CO)C[C@@H]1O
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7BAG_1_k12
0
-4.2
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s681
P38585
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C1=CCc2c3c([nH]c2=C1)=CNC(NCc1cccc(Oc2ccccc2)c1)=C3
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7CDA_1_k12
1
-12.9
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176
Q9HCB6
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P24941
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5288834
P17413
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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6CZY_2_k12
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8EIF_3_k12
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197508
Q4WQS0
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444205
Q9H930
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5WZY_1_k12
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445395
Q71U34
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2Z6J_1_k12
1
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679
Q8IXJ6
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GEM_1_k12
0
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753
O28126
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKVEEILEKALELVIPDEEEVRKGREAEEELRRRLDELGVEYVFVGSYARNTWLKGSLEIDVFLLFPEEFSKEELRERGLEIGKAVLDSYEIRYAEHPYVHGVVKGVEVDVVPCYKLKEPKNIKSAVDRTPFHHKWLEGRIKGKENEVRLLKGFLKANGIYGAEYKVRGFSGYLCELLIVFYGSFLETVKNARRWTRRTVIDVAKGEVRKGEEFFVVDPVDEKRNVAANLSLDNLARFVHLCREFMEAPSLGFFKPKHPLEIEPERLRKIVEERGTAVFAVKFRKPDIVDDNLYPQLERASRKIFEFLERENFMPLRSAF...
4X4R_1_k12
0
-3.5
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s700
Q15102
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MFVRVMKIAQNKKIVTVYPTTTIRKALMTMNENKYRRLPVVNAGNNKVVGIITSMDIVDFMGGGSKYNLIREKHERNFLAAINEPVREIMEENVITLKENADIDEAIETFLTKNVGGAPIVNDENQLISLITERDVIRALLDKIDENEVIDDYITRDVIVATPGERLKDVARTMVRNGFRRLPVVSEGRLVGIITSTDFIKLLGSDWAFNHMQTGNVREITNVRMEEIMKRDVITAKEGDKLKKIAEIMVTNDIGALPVVDENLRIKGIITEKDVLKYFA
3LFZ_1_k12
1
-9.1
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s581
P16603
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NC1=C2NCN([C@H]3O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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NRDIAQVVTENNKNYLVLYASQTGTAEGFAKAFSKELVAKFNLNVMCADVENYDFESLNDVPVIVSIFISTYGEGDFPDGAVNFEDFICNAEAGALSNLRYNMFGLGNSTYEFFNGAAKKAEKHLSAAGAIRLGKLGEADDGAGTTDEDYMAWKDSILEVLKDELHLDEQEAKFTSQFQYTVLNEITDSMSLGEPSAHYLPSHQLNRNADGIQLGPFDLSQPYIAPIVKSRELFSSNDRNCIHSEFDLSGSNIKYSTGDHLAVWPSNPLEKVEQFLSIFNLDPETIFDLKPLDPTVKVPFPTPTTIGAAIKHYLEITGPV...
2BPO_2_k12
1
-8.8
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174
P04585
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2X5W_1_k12
0
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4650
P0A8G8
[CH1][=CH1][CH0][=Branch1][C][=OH0][CH1][=CH1][CH0][Ring1][#Branch1][=OH0]
O=C1C=CC(=O)C=C1
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4YQE_1_k12
0
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121232435
P02945
[C@][Branch1][C][CH3][Branch1][C][CH3][Branch2][Ring1][C][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][CH2][CH1][=OH0][=OH0][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
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5KGA_1_k12
2
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176
P09866
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4Y45_4_k12
0
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s5
P40926
[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...
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NAKVAVLGASGGIGQPLSLLLKNSPLVSRLTLYDIAHTPGVAADLSHIETKAAVKGYLGPEQLPDCLKGCDVVVIPAGVPRKPGMTRDDLFNTNATIVATLTAACAQHCPEAMICVIANPVNSTIPITAEVFKKHGVYNPNKIFGVTTLDIVRANTFVAELKGLDPARVNVPVIGGHAGKTIIPLISQCTPKVDFPQDQLTALTGRIQEAGTEVVKAKAGAGSATLSMAYAGARFVFSLVDAMNGKEGVVECSFVKSQETECTYFSTPLLLGKKGIEKNLGIGKVSSFEEKMISDAIPELKASIKKGEDFVKTL
4WLO_1_k12
1
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753
P00327
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdEdSaIdQdRaPfTaPfIlNcQvVlFaPvDfPpGlLvAlNvAqVvKcQvNvLqGvKhQdSdVsTrDgLtVdSgQlKvEsLlScGpVeQqNeFgNaGsDeNpSrNqIgQaSdLrArGnMnQlFsFnTaNnLhKaEyLyHhLySeHpNyQaIySaDeLqSqPsLqKaDpLrTqKrLhEaEeLySaVyNaRrNyRaLyKqNaLhNpGnIhPySqAnCrLhSaRyLyFhLhDeNpNyEaLhRqDeTcDpSrLcIlHsLnKlNnLhEqIeLySeIhRhNaNhKaLyKaSyIdVqMsLpGlFnLsSqKnLhEqVeLyDeLhHhGa...
SESIQRPTPINQVFPDPGLANAVKQNLGKQSVTDLVSQKELSGVQNFNGDNSNIQSLAGMQFFTNLKELHLSHNQISDLSPLKDLTKLEELSVNRNRLKNLNGIPSACLSRLFLDNNELRDTDSLIHLKNLEILSIRNNKLKSIVMLGFLSKLEVLDLHGNEITNTGGLTRLKKVNWIDLTGQKCVNEPVKYQPELYITNTVKDPDGRWISPAAISNGGSYVDGCVLWELPVYTDEVSYKFSEYINVGETEAIFDGTVTQPIKNKNQVYFAVYTFKARNPNELSVSANQKLKILEFKDVTGNTEWWLAEVNGKKGYVPSN...
4CC4_1_k12
0
-4
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753
Q825I8
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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MEEVVLITVPSEEVARTIAKALVEERLAACVNIVPGLTSIYRWQGEVVEDQELLLLVKTTTHAFPKLKERVKALHPYTVPEIVALPIAEGNREYLDWLRENTG
1NZA_1_k12
0
-3
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445184
Q91MA7
[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
PdGdAdTdLdCdLdGdHdHdAfVdPpNdGfTaLwVaKcTdIpTpDdDrQtIfEtVfTrNdAwTdEwLqVaQfSeSdSfTpGlKaIaCaNcNpPdHwRhIeLaDeGqIvDqCaTdLvIvDcAlLlLqGaDqPqHvCnDvVvFqQaNwEhTfWgDqLeFyVeEyReSpKnAhFdSgNqCfYfPaYaDaVePdDpYpAvSvLvRsSwLqVvAqSqSlGgTtLsEhFwIdTfEdGdFkTdWqTpGfVwTdQkNfGdGfSdNpAsCrKdRhGpPpGdStGhFhFrSpRfLwNiWdLtTfKgSdGpSqTaYqPdVkLgNkVdTkMd...
PGATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGVHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEKQT...
6NHQ_1_k12
0
-2.8
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
8Q0Z_2_k12
0
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s501
Q24451
[C@H1][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][Ring1][S]
O[C@H]1C[C@H](O)[C@@H](COP(O)O)O1
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3WAZ_2_k12
2
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s634
P07607
[CH3][CH0][=CH0][Branch1][=C][SH0][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][CH3][CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring2][Ring1][O][Ring1][=C]
COc1ccc(SC2=C(C)C3=C(N)NC(N)NC3N2C)cc1
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5HT5_1_k12
1
-9.2
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753
P58365
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdQdIdTdLvWpKdRfPqLwVwTwIkKaIfGqGnQdLiKdEiAaLgLaDdTaGpAaDaDaTwVeIeEeEdMdSdLdPdGdRdWwKdPwKdMwIdGaGdIvGpGgFiIdKiVwRtQkYdDfQfItIwImEqItAnGnHrKiAdIgGtTiVyLtVyGyPhTdPpVgNgIyIhGyRpNvLgLcTvQvIvGpAdTdLdNdFd
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
6U7O_2_k12
0
-2.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s683
P27708
[OH0][=S@][=Branch1][C][=OH0][Branch1][S][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2][NH0][Branch1][#Branch2][C@H1][CH1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][H]
Nc1ccc(S(=O)(=O)N[C@H]2C=CC=CN2)cc1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCfMwVkQwVkTaCaGpThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLqNpPpNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQqAdGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsTrPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKaGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RF8_2_k12
2
-5.1
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5232593
P04746
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
GdGwYwVkNwIkKwTfFdTwHdPdAdGdEpGqKkEiVqKhGiMdEiVeSiVePdFvEvIlYpSvNvEdHaRdIdAdDdApHrYmQdTiFdPtSdErKdAhApYdTpThVyVqTdDdAnAvDsWvRvTvKvNrAvAsMrFpTdPmTdPgVd
GGYVNIKTFTHPAGEGKEVKGMEVSVPFEIYSNEHRIADAHYQTFPSEKAAYTTVVTDAADWRTKNAAMFTPTPV
3IG9_1_k12
0
-3.3
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[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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0]
69661067
Q9NP87
[CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][O][CH1][=CH1][NH0][Ring1][Branch2][H]
CC(=O)Nc1cccc2cc[nH]c12
AdIaReKaKeLeVeIeVdGfDdGqApCqGcKvTqClLlLvIvVcFvSqKvDvQhFnPdEdVpYdVdPdTpVgFdEdNkYdVfAdDfIdEaVaDpGnKdQtVyEtLyAiLyWyDyTqApGpQcEpDvYpDpRvLvRrPlLvSvYqPpDrThDqVeIyLeMyCtFgSeIqDlSdPvDvSrLlEvNcIcPpEvKpWvTlPvEvVcKcHvFsCpPpNpVrPaIyIeLyVeGyNeKqKpDvLcRlNpDpEpHvTsRqRvEvLqAvKvMvKvQgEhPgVdKdPpEvEvGqRqDvMsAcNvRvIsGvAhFpGyYyMyEyCdSyAsKv...
AIRKKLVIVGDGACGKTCLLIVFSKDQFPEVYVPTVFENYVADIEVDGKQVELALWDTAGQEDYDRLRPLSYPDTDVILMCFSIDSPDSLENIPEKWTPEVKHFCPNVPIILVGNKKDLRNDEHTRRELAKMKQEPVKPEEGRDMANRIGAFGYMECSAKTKDGVREVFEMATRAALQ
7G8M_3_k12
2
-5
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6973
P0DSE2
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Cc1ccc(O)c(C(=O)O)c1
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7ZT7_2_k12
1
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12000813
P03459
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][#Branch2]
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1O
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DKICLGHHAVSNGTKVNTLTERGVEVVNATETVERTNIPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKEAMGFTYSGIRTNGATSACRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRKSPALIVWGIHHSVSTAEQTKLYGSGNKLVTVGSSNYQQSFVPSPGARPQVNGLSGRIDFHWLMLNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSGVQVDANCEGDCYHSGGTIISNLPFQNIDSRAVGKCPRYVKQRSLLLATGMKNVPEIP
4N64_1_k12
2
-5.8
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448032
P24524
[CH2][Branch1][=N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCOCCOCCOCCO
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ARFEEQKLYIGGRYVEASSGATFETINPANGEVLAKVQRASREDVERAVQSAVEGQKVWAAMTAMQRSRILRRAVDILRERNDELAALETLDTGKPLAETRSVDIVTGADVLEYYAGLVPAIEGEQIPLRETSFVYTRREPLGVVAGIGAWNYPVQIALWKSAPALAAGNAMIFKPSEVTPLTALKLAEIYTEAGVPDGVFNVLTGSGREVGQWLTEHPLIEKISFTGGTSTGKKVMASASSSSLKEVTMELGGKSPLIIFPDADLDRAADIAVMANFFSSGQVCTNGTRVFIHRSQQARFEAKVLERVQRIRLGDPQDE...
4CAZ_4_k12
0
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s2
P55245
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OCCN1CCN(CCS(O)(O)O)CC1
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4OFJ_2_k12
0
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s636
Q95M18
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CCCNC(=O)[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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6D1X_2_k12
1
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753
P0DOX8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ELTQDPAVSVALGQTVRITCQGDSLRGYYASWYQQKPGQAPVLVIYGKNNRPSGIPDRFSGSSSGNTASLTITGAQAEDEADYYCNSRDSSGNHPVVFGGGTKLTVLGQPKGAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPT
6Q1K_1_k12
0
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s699
P13249
[CH0][Branch2][Ring1][P][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][=C][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][OH0][H][OH0][H][OH0][H][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH3]
CCCC=CCCCCC(=O)N(CCO)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
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8S6J_3_k12
0
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