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
Q02293
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ENLYFQMKHGRVFIIKSYSEDDIHRSIKYNIWCSTEHGNKRLDAAYRSMNGKGPVYLLFSVNGSGHFCGVAEMKSAVDYNTCAGVWSQDKWKGRFDVRWIFVKDVPNSQLRHIRLENNENKPVTNSRDTQEVPLEKAKQVLKIIASYKNLYFQHMKHGRVFIIKSYSEDDIHRSIKYNIWCSTEHGNKRLDAAYRSMNGKGPVYLLFSVNGSGHFCGVAEMKSAVDYNTCAGVWSQDKWKGRFDVRWIFVKDVPNSQLRHIRLENNENKPVTNSRDTQEVPLEKAKQVLKIIASYK
7ZG4_2_k12
0
-3.5
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753
P07711
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4NHE_3_k12
0
-3.3
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753
P09872
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VIGGDECNINEHRFLALVYANGSLCGGTLINQEWVLTARHCDRGNMRIYLGMHNLKVLNKDALRRFPKEKYFCLNTRNDTIWDKDIMLIRLNRPVRNSAHIAPLSLPSNPPSVGSVCRIMGWGTITSPNATLPDVPHCANINILDYAVCQAAYKGLAATTLCAGILEGGKDTCKGDSGGPLICNGQFQGILSVGGNPCAQPRKPGIYTKVFDYTDWIQSIISGNTDATCPP
2AIQ_3_k12
0
-3.4
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5232593
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3VE5_1_k12
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6VR7_1_k12
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8HJH_2_k12
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O14965
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdKaReIeLeCeFaGeDeScLlTlWqGaWfVaPfVdEqDqGgAdPdTgEdRhFpAdPlDcVqRfWlTqGnVlLlAdQvQvLlGpAdDvFyEdVyIhEgEhGyLhShAlRaTaTlNaIdDaDdPpTvDdPrRpLhNgGsAlSvYcLqPlSvCvLvAlTvHdLpPpLhDaLeVyIeIyMeLhGhTlNnDcTlKfAvYvFnRvRdTaPlLvDvIrAlLvGsMvSvVsLnVqTvQsVqLqTvSnAaGcGrVpGpTdTnYhPgArPhKaVyLeVyVeSqPePaPaLfAfPdMfPpHhPpWvFvQcLnIrFnEpGrGrEsQvKrTs...
AKRILCFGDSLTWGWVPVEDGAPTERFAPDVRWTGVLAQQLGADFEVIEEGLSARTTNIDDPTDPRLNGASYLPSCLATHLPLDLVIIMLGTNDTKAYFRRTPLDIALGMSVLVTQVLTSAGGVGTTYPAPKVLVVSPPPLAPMPHPWFQLIFEGGEQKTTELARVYSALASFMKVPFFDAGSVISTDGVDGIHFTEANNRDLGVALAEQVRSLL
2Q0Q_1_k12
0
-2.5
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6027
P9WIL5
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][=C]
O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O
AdTpSfTaTfIqAfKqHhIpGlNaSpNpPlLvIdDqHqHaLfGfAaDqPwVdAwLdTaYdNdGqRkViYkIiYkMgSfShDdDdYfEdYaNdSpNvGrThItKaDfNdSpFsAqNqLrNqRwViFwVmIwSmSdAnDwMsVfNwWiTfDtHlGgAiIhPrVaAeGqAdNdGcAgNpGnGnRnGhIaAqKhWaAaGpAhSfWhAnPkSeIkAdVwKaKqIdNpGnKaDiKkFiFkLiYwFgAdNsSwGqGfGaIiGaViLwTiAaDrSdPpIsGdPdWtThDrPpIpGsKdPgLqVdTgPcSpTaPaGaMqSpGlVfVpWg...
ATSTTIAKHIGNSNPLIDHHLGADPVALTYNGRVYIYMSSDDYEYNSNGTIKDNSFANLNRVFVISSADMVNWTDHGAIPVAGANGANGGRGIAKWAGASWAPSIAVKKINGKDKFFLYFANSGGGIGVLTADSPIGPWTDPIGKPLVTPSTPGMSGVVWLFDPAVFVDDDGTGYLYAGGGVPGVSNPTQGQWANPKTARVIKLGPDMTSVVGSASTIDAPFMFEDSGLHKYNGTYYYSYCINFGGTHPADKPPGEIGYMTSSSPMGPFTYRGHFLKNPGAFFGGGGNNHHAVFNFKNEWYVVYHAQTVSSALFGAGKGY...
3C7H_3_k12
2
-5.5
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445184
P04122
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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TETTSFSITKFGPDQPNLIFQGDGYTTKERLTLTKAVRNTVGRALYSSPIHIWDSKTGNVANFVTSFTFVIDAPNSYNVADGFTFFIAPVDTKPQTGGGYLGVFNSKDYDKTSQTVAVEFDTFYNTAWDPSNGDRHIGIDVNSIKSINTKSWKLQNGKEANVVIAFNGATNVLTVSLTYPN
1LGC_2_k12
0
-3.9
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174
P00396
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4POB_1_k12
0
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679
P56817
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3WB5_2_k12
0
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174
965275
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6OID_1_k12
0
-2.9
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753
P87174
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdSvEvLlDvDvLpAfLdPdRlSvIvIlMvRcLvVvKcGvVpLpPdEpKpSdLdVdQdKdEvArLsKvAvMvIrNsSvAvTvLvFvVvSvFqLlTvSvAqSqGcEvIvAcTvNvNvNvRhKnIdLrMdPlQvDsVsLqNvAsLcDvEvIvEvYnPnEvFcSnKvTvLsKvKvHvLvEvAvYvEvLvAvLvKvEdGdPdLpGdSdMdEdKdTdYpGpKaTaVpLdPdLlSvRvVlKvRvIvIvKvQvDdEpDpVdHpYdCdSdNpAsSnAsLrLvIvSrVvAvTvEvLvFvVvEvKvLlAlTvEqAlYvQvLvAcKvLvQv...
TSELDDLALPRSIIMRLVKGVLPEKSLVQKEALKAMINSATLFVSFLTSASGEIATNNNRKILMPQDVLNALDEIEYPEFSKTLKKHLEAYELALKEGPLGSMEKTYGKTVLPLSRVKRIIKQDEDVHYCSNASALLISVATELFVEKLATEAYQLAKLQKRKGIRYRDVEDVVRKDDQFEFLSDLFSI
5Y26_1_k12
0
-2.8
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s598
Q9P286
[P@][=Branch1][C][=OH0][Branch2][Branch1][#Branch2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@H1][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1]...
Cc1cc2c(cc1N(C)C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
MdKeTfQaVeAeIeIeGaAlGaPlSlGrLlLlLlGcQlLlLcHvKvAvGvIgDaNyVaIyLeEaRqQaTdPpDvYvVnLlGvRdIwRdAdGfVkLaEfQvGlMlVqDvLsLcRvEsAsGvVqDcRpRvMcAvRvDfGkLdVkHdEqGwVaEwIeAaFeApGnQdRiRfRiIqDrLlKcRvLlSqGvGhKtTtViTiVtYaGtQsTsEvVsTsRvDsLsMvEvAvRcEvAvCvGpAhThTyVhYyQnAwAaEpVwRdLwHaDdLlQqGdEqRwPiYkViTwFtEdRdDpGhEdRiLdRiLyDiCyDrYfIyAeGyCaDhGa...
MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLNLAASDVSTLYRLLLKAYREG...
1D7L_1_k12
1
-11.6
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174
Q5R5A0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdIpTaGaTkWkYeNwQqLpGaSkTmFwIgVwTdAaGdAqDqGwAkLiTwGtTwYiEaSgAhVpGpNdApElSrRiFfViLkTiGwRtYwDdSnApPdAdTpDpGqSdGfTtAwLiGkWmTkVtAqWrKdNdNpYnRdNhAqHqSkAmTkTmWwStGfQtYwVgGdGdAdEfAtRkItNkTtQkWmLkLiTaShGdTdTdEpAvNcArWvKvSgTiLdViGdHiDtTiFiTtKpVdKhPd
GITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRFVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKP
3T6L_1_k12
0
-2.5
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3776
P9WQD9
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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QPSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAVIGLQLGARAGVMTPVSACSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPADIDHVNAHGTATPIGDAAE...
5W2P_1_k12
0
-2.5
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s708
Q9PIH3
[CH0][Branch1][#C][CH0][=CH0][Branch1][C][CH3][OH0][NH0][Branch1][C][H][CH1][Ring1][#Branch1][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH2][CH0][=CH0][CH0][=Branch1][=N][=CH1][NH0][Branch1][C][H][CH0][Ring1][#Branch1][=CH1][Ring2][Ring1][Branch1][NH0][Branch1][C][H][CH1][Branch1][C][CH3][NH0][Ring1][N][C@H1][Branch1][C][CH...
COC1=C(C2=C(C)ONC2C)C=C2NC=C3NC(C)N([C@H](C)c4ccccc4)C3=C2C1
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LVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
8K14_1_k12
1
-9.2
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s739
P84751
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1]...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)C1=C(N2)[C@H](O)N[C@@H](O)N1
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RLRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNQPKICFLERQKQFAWHSGMLVPGSKAQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSSVVDFFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPALLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATNYSVVRLELIEEIYNDMYLQRVKNPDETQWQHRILPERK...
7JVL_2_k12
1
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445395
Q04544
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174
P43405
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DLY_2_k12
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s959
O26253
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1M8K_1_k12
1
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s2
P13751
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OCCN1CCN(CCS(O)(O)O)CC1
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3C9N_2_k12
2
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447053
P78810
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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8D0R_5_k12
0
-4.2
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174
P00760
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6OGT_1_k12
0
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64960
P0AEX9
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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6SLM_1_k12
2
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174
Q6NSJ0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7JMQ_2_k12
0
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4867
Q8DIQ1
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OCCOCCOCCOCCOCCOCCOCCOCCOCCO
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5V2C_18_k12
0
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444205
O81862
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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ALKVGFWPAYSVSEFPPSKINSRLFTHLYYAFAELNAPTFEVRVPPGSEKTAEDFTPTVRRLNPSVKTLISIGGGGSEVRDNFAKLNSDASARQRFVKSSIALARRYGFHGLDLDYQYPEPQLEMENFVKLVSELTAAIREEARTSGKPRLLLTEAVYFHQKLFPWEVVTEYPVQFIAAGLDWVNVMAYDFHGSWENFTGAPAALRDFTASVGIESFLAAGMPPEKLVLGIPLFGRSWLLKNNNEVGIGAPAVGAGPVDGALSFSEIQNFIRGGAREVFDTTTVSAYAYKDNVWVGYDNQQSVALKVQYAKEKRLGGYFF...
3WIJ_1_k12
2
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447053
P0AEX9
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4OC2_3_k12
0
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753
P04629
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NLLGEANSFLEVLEQVSHLAPLDKPVLIIGERGTGKELIASRLHYLSSRWQGPFISLNCAALNENLLDSELFGHEARHPGRFERADGGTLFLDQLATAPMMVQEKLLRVIEYGELERVGGSQPLQVNVRLVCATNADLPAMVNEGTFRADLLDRLAFDVVQLPPLRERESDIMLMAEYFAIQMCREIKLPLFPGFTERARETLLNYRWPGNIRELKNVVERSVYRHGTSDYPLDDIIIDPFKR
4QNR_2_k12
0
-3.9
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176
P34914
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKD...
3NLN_1_k12
0
-3.1
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444655
P11838
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
2J9N_1_k12
2
-5.9
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753
P04825
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4Q4I_1_k12
0
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s724
O59761
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AASGVATNTPTANDEEYITPVTIGGTTLNLNFDTGSADLWVFSTELPASQQSGHSVYNPSATGKELSGYTWSISYGDGSSASGNVFTDSVTVGGVTAHGQAVQAAQQISAQFQQDTNNDGLLGLAFSSINTVQPQSQTTFFDTVKSSLAQPLFAVALKHQQPGVYDFGFIDSSKYTGSLTYTGVDNSQGFWSFNVDSYTAGSQSGDGFSGIADTGTTLLLLDDSVVSQYYSQVSGAQQDSNAGGYVFDCSTNLPDFSVSISGYTATVPGSLINYGPSGDGSTCLGGIQSNSGIGFSIFGDIFLKSQYVVFDSDGPQLGFA...
1PPK_4_k12
1
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s59
Q27869
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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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1R18_1_k12
1
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447347
O59580
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O
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1RK2_1_k12
2
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s618
P34913
[OH0][Branch1][#Branch2][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][CH2][CH1][=CH1][OH0][H]
O=P(O)(O)OCC=CO
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5TKC_1_k12
2
-5.8
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s657
P06126
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6VNL_1_k12
1
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s262
P12497
[CH0][Branch2][Ring1][Branch1][CH1][=CH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH0][Branch1][=Branch1][CH1][=CH1][Ring2][Ring1][=Branch1][OH0][CH2][OH0][Ring1][#Branch1]
O=C1Nc2ccccc2C1=Cc1ccc2c(c1C(=O)O)OCO2
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4CJF_2_k12
1
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s1032
Q7ATH7
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NCC[C@H](O)C(=O)N[C@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
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DNATNVKAMKYLIEHYFDNFKVDSIEIIGSGSVAYLVNNEYIFKTKFKGYAKEKAIYNFLNTNLETNVKIPNIEYSYISDELSILGYKEIKGTFLTPEIYSTMSEEEQNLLKRDIASFLRQMHGLDYTDISECTIDNKQNVLEEYILLRETIYNDLTDIEKDYIESFMERLNATTVFEGKKCLCHNDFSCNHLLLDGNNRLTGIIDFGDSGIIDEYCDFIYLLEDSEEEIGTNFGEDILRMYGNIDIEKAKEYQDIVEEYYPIETIVYGIKNIKQEFIENGRKEIYKRT
6CGG_2_k12
2
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8172
Q20191
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8A28_3_k12
0
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679
P03367
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5RWP_1_k12
0
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40677
P0DTC1
[CH3][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
CS(O)(O)O
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5TYV_2_k12
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Q3Z8H5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4EG0_1_k12
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5757
P14061
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
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1A27_2_k12
1
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174
Q2CEE2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3NQK_1_k12
0
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s574
Q4W1X2
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3UTG_2_k12
1
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174
P87174
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6CEO_1_k12
0
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s1126
P00489
[CH1][NH0][Branch2][Ring1][=Branch1][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][OH0][H][NH0][=NH0][NH0][Ring2][Ring1][C][H]
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C2NN=NN21
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RKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVA...
1NOI_1_k12
1
-7.2
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s623
Q9HW09
[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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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MTWHILGAGSLGSLWAARLGRAGLPVRLILRDRQRLRRYQQAGGLSLVEDGQASLYPIAAETPDGGQPIQRLLLACKAYDAEEAASSVAHRLAGNAELLLLQNGLGSQQAVAARLPRSRCLFASSTEGAFRDGDFRVVFAGRGHTWLGDPRDTNAPAWLTQLSQAGIPHSWSDDILERLWRKLALNCAINPLTVLHDCRNGGLRQHPEEIAALCDELGQLLHASGYDAAARSLLEDVRAVIDATAANYSSMHQDVTRGRRTEIGYLLGYACQHGQRLGLPLPRLGTLLARLQAHLRQRGLPDR
5ZIX_2_k12
1
-8.9
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174
O15530
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2IG6_2_k12
0
-2.5
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6485408
P47811
[NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][NH0][Branch1][S][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][CH1][=CH1][Ring1][=Branch2][CH2][CH2][Ring2][Ring1][Ring1]
Nc1ccccc1N1CCN(CCO)CC1
RdPaTdFwYdRwQdEdLdNpKnTdIiWdEiVdPgEpRqYwQdNdLwSaPwVdGaAvYqGwStVwCtAwAtFaDrTnKvTpGrHaRtVkAiVkKtKkLgSdRfPqFqQpSfIpIvHsAlKvRlTnYlRqEvLlRqLvLqKcHfMdKdHdEqNaVaIwGhLwLqDaVkFdTdPpAdRpSdLlEvEpFdNtDiViYmLtVmTtHgLdMfGdAdDwLqNvNcIpVlKqCpQhKdLdTdDlDvHlVlQlFvLlIlYlQsIvLlRlGsLlKqYqIcHvSlAqDqIhIaHqRqDfLdKdPrSvNqLwAgVaNdEpDvCsErLiKhIg...
RPTFYRQELNKTIWEVPERYQNLSPVGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQS...
5R91_3_k12
2
-5.4
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s578
Q92769
[NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH0][Ring1][#Branch1][NH0][Branch1][C][H][CH1][Ring1][N][ClH0]
Clc1ccc2c(c1)NC(Cl)N2
KdKaVeCeYeYeYdDdGvDcIqGqNvYwYdYpGdQpGpHqPlMdKgPsHvRlIvRvMlTlHvNfLlLlLvNlYlGvLvYvRvKrMhEhIyYdRyPfHdKqAaTdAlEvElMlTvKvYqHaSdDnEvYqIsKvFvLqRvSpIdRaPpDvNcMvSvEvYcSpKpQlMcQvRvFqNvVaGdEvDqCaPhVhFyDpGcLrFsEsFlCvQrLrSqTlGrGqSlVqAvGlAlVvKcLlNlRvQvQvTgDqMeAyVeNyWaAsGaGlLlHlHpAaKaKrSrEhAdSdGrFnCgYhVgNhDsIpVqLsAsIvLvEsLnLvKvYrHwQq...
KKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNEL...
7KBG_2_k12
2
-5.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
P00390
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
VdAaSeYwDaYeLeVeIeGaGqGaSlGqGrLlAlSlAqRlRlAlAlEvLlGpAtRaAyAaVyVeEdSaHdKfLhGrGpTcCcVlNqVlGrCvVqPlKlKvVlMlWlNvTvAlVvHvSlEvFcMlHvDcHqAvDlYvGvFhPdShCdEdGdKdFdNwWqRqVvIsKlEvKvRsDvAvYvVsSvRvLvNsAvIvYsQvNvNsLcTvKvSsHvIyEhIyIhRhGaHhAwAaFwTaSlDdPpKaPtTwIiEdVgSpGrKdKiYyThAhPlHaIyLeIyAeThGaGwMaPaSdTwPdHdEcSvQqIaPpGcArSvLlGaIaTaSs...
VASYDYLVIGGGSGGLASARRAAELGARAAVVESHKLGGTCVNVGCVPKKVMWNTAVHSEFMHDHADYGFPSCEGKFNWRVIKEKRDAYVSRLNAIYQNNLTKSHIEIIRGHAAFTSDPKPTIEVSGKKYTAPHILIATGGMPSTPHESQIPGASLGITSDGFFQLEELPGRSVIVGAGYIAVEMAGILSALGSKTSLMIRHDKVLRSFDSMISTNCTEELENAGVEVLKFSQVKEVKKTLSGLEVSMVTAVPGRLPVMTMIPDVDCLLWAIGRVPNTKDLSLNKLGIQTDDKGHIIVDEFQNTNVKGIYAVGDVCGKAL...
3SQP_1_k12
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8172
Q99704
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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2V76_1_k12
0
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8117
Q9H1K0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7BWW_3_k12
0
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444205
Q9NR97
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5AWD_1_k12
2
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78225628
Q60675
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OS(O)(O)CCNC1CCCCC1
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5CWN_2_k12
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284
P19656
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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AISCGQVASAIAPCISYARGQGSGPSAGCCSGVRSLNNAARTTADRRAACNCLKNAAAGVSGLNAGNAASIPSKCGVSIPYTISTSTDCSRVN
1MZM_2_k12
0
-2.3
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12991849
P02945
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5W2H_1_k12
2
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90655273
A0A0K2VM55
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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4U1X_4_k12
0
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90263
P54193
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCO
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3N7H_3_k12
0
-4
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8172
P28793
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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9FYB_1_k12
0
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CCCCCCCCC=CCCCCCCCC(=O)O
CdTcIvElNvFvKvRlEpFpFlPlIvVlYlLvIvIlFlFvVlGlVcLvGlNlGvLvSlIlYvVlFlLpQfPdYdKpKdSdTaSlVlNsVvFlMvLnNlLlAsIvSlNlLnLvFlIsSvTlLsPvFqRvAnDvYcYsLpRvGsSqNfWhIdFpGdDdLqAnClRlIvMnSqYlSsLlYqVlNsMlYlSlSnIlYvFsLlTlVvLsSlVvVvRlYlLvAcMlVvHpPlFdRdHdVpTpSrInRvSvAsWvIvLvCsGvIvIsWsIvLvIsMsAvSlSrIcMvLsLsDvShElQpNdGpSpVgTrShCgLpEdLdNdLdYvKc...
CTIENFKREFFPIVYLIIFFVGVLGNGLSIYVFLQPYKKSTSVNVFMLNLAISNLLFISTLPFRADYYLRGSNWIFGDLACRIMSYSLYVNMYSSIYFLTVLSVVRYLAMVHPFRHVTSIRSAWILCGIIWILIMASSIMLLDSEQNGSVTSCLELNLYKIAKLQTMNYIALVVGCLLPFFTLSICYLLIIRVLLKVEVSHRKALTTIIITLIIFFLCFLPYHTLRTVHLTTWKVGLCKDRLHKALVITLALAAANACFNPLLYYFAGENFKDRLKSALRADLEDNWETLNDNLKVIEKAAAQVKDALTKMRAAALDAQM...
6RZ9_4_k12
0
-4.6
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1021
P45623
[NH0][Branch1][C][H][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Branch1]
NCc1[nH]cc(CCC(=O)O)c1CC(=O)O
GdPqLwDdNaNdNpYpGrEhViWdLrPpIdQdAdRdPpRcRvNcRvKvNdRvAvVsRvQvLvVpQpEdNfLdVdKdPlSqSqLeIeYaPeLaFaVeHeDdEdEdTqSwVdPdIlPvSlMqPpGpQhSiRhLdSyMlEvDvLvLlKvEvVvGvElAlRvSvYlGpIhKaAeFyMeLyFdPyKlVyDdDlEvLqKaSeVlMqAlEvElSlYqNdPlDpGhLpLlPlRvAsIlMlAvLnKcEvAvFpPvDsVgLaLyLeAyDeVqAfLrDlPlYrShSnMqGlHaDrGaVhVaDdEvQpSpGrKdIrVdNqDpLsTrVlHvQv...
GPLDNNNYGEVWLPIQARPRRNRKNRAVRQLVQENLVKPSSLIYPLFVHDEETSVPIPSMPGQSRLSMEDLLKEVGEARSYGIKAFMLFPKVDDELKSVMAEESYNPDGLLPRAIMALKEAFPDVLLLADVALDPYSSMGHDGVVDEQSGKIVNDLTVHQLCKQAITLARAGADMVCPSDMMDGRVSAIRESLDMEGCTDTSILAYSCKYASSFYGPFRDALDSHMVGGTDKKTYQMDPSNSREAEREAEADASEGADMLMVKPGLPYLDVLAKIREKSKLPMVAYHVSGEYAMLKAAAEKGYISEKDTVLEVLKSFRRA...
3OBK_2_k12
1
-8.3
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90655273
P25043
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
TdTkIkVkGkVaKaFaNdNfGaViVkIiAkAaDfTaRfSdTdQdGvPlIdVtApDtKqNgChAdKqLwHaRdIlSdPqKfIkWiCkAgGkAdGwTpAvAvDlTqEvAvVlTsQpLvInGsSvNvIqEvLvHvScLvYvTvSvRfEhPgRdVqVvSsAsLlQvMsLsKlQvHvLlFlKvYvQqGlHpIsGaAiYwLmIwViAwGgVaDgPpTvGgStHaLtFkSiIaHgAnHnGrSdTiDdVgGdYrYmLaSmLdGdSpGlSrLvAqAlMvAvVlLcEvSvHdWdKdQhDhLdTdKpEvErAnIvKvLsAnSvDvAsInQv...
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD
4Y80_2_k12
0
-4.5
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8117
P45956
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4MAK_1_k12
0
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s185
P0A444
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ERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQ
6L72_1_k12
1
-8.7
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753
Q9LPL3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8ACS_3_k12
0
-3.6
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679
298819
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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ARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7Q_3_k12
0
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131750120
P12864
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5PGW_2_k12
1
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753
P68873
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4DI0_2_k12
0
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s95
Q09472
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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YEQDKTYKITVLHTNDHHGHFWRNEYGEYGLAAQKTLVDGIRKEVAAEGGSVLLLSGGDINTGVPESDLQDAEPDFRGMNLVGYDAMAIGNHEFDNPLTVLRQQEKWAKFPLLSANIYQKSTGERLFKPWALFKRQDLKIAVIGLTTDDTAKIGNPEYFTDIEFRKPADEAKLVIQELQQTEKPDIIIAATHMGHYDNGEHGSNAPGDVEMARALPAGSLAMIVGGHSQDPVCMAAENKKQVDYVPGTPCKPDQQNGIWIVQAHEWGKYVGRADFEFRNGEMKMVNYQLIPVNLKKKVTWEDGKSERVLYTPEIAENQQM...
1HO5_1_k12
1
-7.7
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53997070
P50128
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH3]
CCCC=CCCCCCCCC(=O)O
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KNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTAKIWHLCAISLDRYVAIQNPSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEAQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLNSAVNPLVYTLFNKTYRSAFSRYIQCQYKEADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAGDILVG...
7VOE_1_k12
0
-4.2
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444205
P22303
[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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EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG...
7D9P_3_k12
0
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32838
P23685
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H]
NC(N)=[NH2+]
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HGIPVSKIFFEQGTYQCLENCGTVALTIIRRGGDLTNTVFVDFRTEDGTANAGSDYEFTEGTVVFKPGETQKEIRVGIIDDDIFEEDENFLVHLSNVKVSSESALACLGSPSTATVTIFDDDHA
2DPK_1_k12
0
-2.9
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64960
Q5R8R1
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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DQCASSPCQNGGSCKDQLQSYICFCLPAFEGRNCETHKDDQLICVNENGGCEQYCSDHTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILEK
4Z6A_2_k12
0
-3.4
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447053
P11609
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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KNYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMDYPIEIQLSAGCEMYASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVDGHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYW
5EFI_6_k12
0
-4.5
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753
O15382
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3TCS_2_k12
0
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753
P42556
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5IZC_4_k12
0
-2.6
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444279
P0C0Y9
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CCCCCCCCCCCC[N+](C)(C)O
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7Q7N_1_k12
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s627
P02945
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8UDK_1_k12
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445395
Q9UIF9
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7LDQ_3_k12
2
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439353
P05132
[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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NLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
9ABP_1_k12
2
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753
P58154
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MLRSSLLPFSYLYEKIINFRNTLYDKGFLKIKKLPVPVISVGNLSVGGSGKTSFVMYLADLLKDKRVCILSRGYKRKSKGTLIVSEYGNLKVSWEEAGDEPYLMAKLLPHVSVVASEDRYKGGLLALEKLSPEVFILDDGFQHRKLHRDLNILLLKKKDLKDRLLPAGNLREPLKEIRRADALVLTYQEVEPFEFFTGKPTFKMFREFCCLLNSDFEEVPFDILKEREVIAFSGLGDNGQFRKVLKNLGIKVKEFMSFPDHYDYSDFTPEEGEIYLTTPKDLIKLQGYENVFALNFKVKLEREEKLKKLIYRIFY
4EHX_1_k12
0
-2.9
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753
P02945
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ANLLTSLVRAHLDSGPSTAKLDYSKFQELVLPKEDAGDVQQFYDLLSGSLEVIRKWAEKIPGFAELSPADQDLLLESAFLELFILRLAYRSKPGEGKLIFCSGLVLHRLQCARGFGDWIDSILAFSRSLHSLLVDVPAFACLSALVLITDRHGLQEPRRVEELQNRIASCLKEHVAAVSCLSRLLGKLPELRTLCTQGLQRIFYLKLEDLVPPPPIIDKIFMDTLPF
4RE8_2_k12
0
-3.7
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Q7Z6Z7
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3776
P60569
[CH3][C@H1][Branch1][C][CH3][OH0][H]
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3AAA_1_k12
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753
P00760
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3A7V_1_k12
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33744
P63018
[CH2][Branch1][Branch1][CH2][CH1][=CH1][CH3][CH2][CH2][CH2][CH3]
CC=CCCCCCC
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TGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
4MD2_1_k12
0
-4.1
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174
P11086
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKV
6WS1_1_k12
0
-2
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6503
899086
[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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GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRTPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQM...
7H9J_3_k12
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