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
P19549
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5ZX9_1_k12
0
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78225628
P0CD76
[CH2][Branch1][=N][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
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5LQK_1_k12
0
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753
Q9H7Z6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KYVDKIHIGNYEIDAWYFSPFPEDYGKQPKLWLCEYCLKYMKYEKSYRFHLGQCQWRQPPGKEIYRKSNISVHEVDGKDHKIYCQNLCLLAKLFLDHKTLYFDVEPFVFYILTEVDRQGAHIVGYFSKEKESPDGNNVSCIMILPPYQRRGYGRFLIAFSYELSKLESTVGSPEKPLSDLGKLSYRSYWSSVLLENLRDLSIKDLSQMTSITQNDIISTLQSLNMVKYWKGQHVICVTPKLVEEHLKSAQYKKPPITVDSVCLKWAPP
6PDF_1_k12
0
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753
P0A017
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3LVA_1_k12
0
-4.4
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s59
Q9H9B1
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][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@H...
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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3MO0_3_k12
1
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8200
Q8A7J8
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MKVWLVGAYGIVSTTAMVGARAIERGIAPKIGLVSELPHFEGIEKYAPFSFEFGGHEIRLLSNAYEAAKEHWELNRHFDREILEAVKSDLEGIVARKGTALNCGSGIKELGDIKTLEGEGLSLAEMVSRIEEDIKSFADDETVVINVASTEPLPNYSEEYHGSLEGFERMIDEDRKEYASASMLYAYAALKLGLPYANFTPSPGSAIPALKELAEKKGVPHAGNDGKTGETLVKTTLAPMFAYRNMEVVGWMSYNILGDYDGKVLSARDNKESKVLSKDKVLEKMLGYSPYSITEIQYFPSLVDNKTAFDFVHFKGFLGK...
3QVS_2_k12
0
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20910270
P0DTC1
[NH0][Branch2][Ring1][=C][CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][Branch2][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][Branch1][#Branch2][CH2][CH2][CH2][OH0][C@H1][Branch1][C][CH3][CH3][CH2][CH0][=CH1][CH1][=CH1][OH0][Ring1][Branch1]
CC(C)OCCCN(Cc1ccco1)C(=O)Nc1cn(C)c(=O)c2ccccc12
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLqNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GGD_2_k12
1
-7.3
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8117
Q9UBT6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
LdDdKpEpKvIlNvKpIlIlMcEvAvTcKpGpSaRlFqYvGvNvEvLvKvKvEvKvQvVlNvQvRvIlEvNvMlMvQvQvKlAvQpIdTdSvQvQlLlRvKvAlQvLvQvVlDvRvFvAlMvEvLvEvQvSpRdNdLlSqNwTkIkVkHkIkDfMfDaAqFqYqAvAqVlEvMcRvDvNpPvEvLcKvDqKdPwIeAfVeGdSdMqSqMfLtScTaStNhYvHnAlRvRvFlGvVdRgAhArMdPgGnFvIsAsKcRsLsCpPvQrLyIhIyVdPyPgNdFvDvKvYlRqAvVlSlKvEvVlKvEvIlLvAcDvYqDpPv...
LDKEKINKIIMEATKGSRFYGNELKKEKQVNQRIENMMQQKAQITSQQLRKAQLQVDRFAMELEQSRNLSNTIVHIDMDAFYAAVEMRDNPELKDKPIAVGSMSMLSTSNYHARRFGVRAAMPGFIAKRLCPQLIIVPPNFDKYRAVSKEVKEILADYDPNFMAMSLDEAYLNITKHLEERQNWPEDKRRYFIKNSVVFGTSAQEVVKEIRFRIEQKTTLTASAGIAPNTMLAKVCSDKNKPNGQYQILPNRQAVMDFIKDLPIRKVSGIGKVTEKMLKALGIITCTELYQQRALLSLLFSETSWHYFLHISLGLGSTHL...
4U7C_1_k12
0
-2.2
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s745
Q9HUU1
[NH0][Branch1][C][H][C@@][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][C@@H1][Ring1][=N][OH0][H]
OCCC1(CCO)C[C@H](O)N1
SdSqPlGqIeWwQeLwDaCwTdHdLdEpGqKwViIkLiVwAiVaHrVvAvSlGrYqIiEdAiEfViIdPrAdEdTdGlQqEvTvAlYvFvLlLlKvLvAlGvRpWgPvVhKaTeVyHaTyDhNdGvSrNnFlTvSpTvTsVnKvAvAsCcWvWvAsGnIhKhQyEhDhGnIpPpYpNpPvQvSvQvGvVvIsEvSvMvNvKvEqLlKvKvIqIlGvQvVcRvDvQpAdEpHdLsKrTvAsVsQvMvAsVsFvIcHqNqHcKdRaKpGvGnYhSgAsGvEvRvIsVvDvIvIvAvTvDvIvQd
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGYSAGERIVDIIATDIQ
4AHT_1_k12
0
-3.8
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s742
O60885
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CC1=C2C=C(C(=O)NC[C@H]3CCCO3)S[C@H]2N(c2ccc(Cl)cc2)N1
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5EDE_2_k12
1
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444205
O25046
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1HGD_1_k12
0
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81462
P00517
[C@@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
MdRwIkVfPfFqGdAqAfRlEaVaTaGaSdAwHiLwLdLdAdGqGnRaRiVeLiLeDfCgGaMaFdQdGdKpEcErAvRcNlHlApPdFsGlFdDqPlKqErVhDqAeVyLeLfTqHaAqHdLrDrHgVhGvRcLqPlKvLsFvRvErGpYhRqGhPaVyYeAfTaRpArTrVlLvLlMnEvIlVvLvEvDvAcLqKvVpMdDdEdPdFnFhGhPpEvDsVvEvEsArLsGvHrLyRdPhLaEaYaGpEgWwLdRdLdGrAqLkSiLkAgFwGfQfAqGqHlLaPqGrSgAtFwVmVwAiQdGgEpGnRfTiLeViYeSr...
MRIVPFGAAREVTGSAHLLLAGGRRVLLDCGMFQGKEEARNHAPFGFDPKEVDAVLLTHAHLDHVGRLPKLFREGYRGPVYATRATVLLMEIVLEDALKVMDEPFFGPEDVEEALGHLRPLEYGEWLRLGALSLAFGQAGHLPGSAFVVAQGEGRTLVYSGDLGNREKDVLPDPSLPPLADLVLAEGTYGDRPHRPYRETVREFLEILEKTLSQGGKVLIPTFAVERAQEILYVLYTHGHRLPRAPIYLDSPMAGRVLSLYPRLVRYFSEEVQAHFLQGKNPFRPAGLEVVEHTEASKALNRAPGPMVVLAGSGMLAGGR...
3IE2_1_k12
0
-4.1
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s406
Q9Y233
[CH2][Branch2][Ring1][=Branch1][CH0][=CH0][Branch1][C][CH3][OH0][CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring1][N][H][CH2][CH1][NH0][Branch1][C][CH3][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring1][N][H]
CC1=C(CCC2NC(c3ccccc3)=CN2C)NC(c2ccccc2)O1
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QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEET
5SDU_1_k12
1
-10.3
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753
P71615
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdNdEdVdVdVdQdRdLdFdQdVdKdRdRdRdVdVdRdAdTdEdVdPdVlSeWlEvSpFdNaNlGaDaCwFdIwLdDdLpGdNqNeIiHeQiWeChGhSpNnShNdRpYvErRvLvKvAsTvQcVvSrKvGcIcRcDcNvEpRvSvGvRrAhRyVyHhVySdEyEvGpTgEdPdEvAvMsLcQvVrLhGpPdKhPdAdLhPhAnGyTd
PNEVVVQRLFQVKRRRVVRATEVPVSWESFNNGDCFILDLGNNIHQWCGSNSNRYERLKATQVSKGIRDNERSGRARVHVSEEGTEPEAMLQVLGPKPALPAGT
5O2Z_2_k12
0
-2.5
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11096158
Q5IS75
[C@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
GdTfLeSwAaLwAeVwDeLaGfGlTfNkLiRkViAfItVaStMlKqGgEdItVpKdKmYdTiQdFtNqPdKqTeYdEvEvRnIlNvLvIvLlQvMvCvVvEvAnAvAvEvAcVvKvLvNvCyRdIhLqGaVyGfIySeTyGaGaRqVdNdPfRvEqGqIfVrLaHdShTqKsLsIhQpEpWrNhSrVhDrLpRqTpPvLnScDvTrLvHvLhPgVyWtVyDaNyDlGqNqClAlAvLlAlEcRcKpFnGhQdGvKpGpLfEqNwFeVkTeLwIeTaGeTqGfIiGwGiGwIiIhHhQhHnEdLtIdHlGdSpSrFrCpAp...
GTLSALAVDLGGTNLRVAIVSMKGEIVKKYTQFNPKTYEERINLILQMCVEAAAEAVKLNCRILGVGISTGGRVNPREGIVLHSTKLIQEWNSVDLRTPLSDTLHLPVWVDNDGNCAALAERKFGQGKGLENFVTLITGTGIGGGIIHQHELIHGSSFCAAELGHLVVSLDGPDCSCGSHGCIEAYASGMALQREAKKLHDEDLLLVEGMSAVGALHLIQAAKLGNAKAQSILRTAGTALGLGVVNILHTMNPSLVILSGVLASHYIHIVKDVIRQQALSSVQDVDVVVSDLVDPALLGAASMVLDYT
2YI1_4_k12
1
-7.5
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753
P08164
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2NSY_1_k12
0
-3.7
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3776
P37355
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
4ZLY_1_k12
0
-2.5
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5EP4_3_k12
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7156966
Q39054
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4369116
P29474
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6NH4_3_k12
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174
O43570
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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174
P00877
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753
Q9UJ71
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OCC(O)CO
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4EF8_2_k12
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3776
Q16775
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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8CB5_1_k12
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s223
P39050
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6I7N_2_k12
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4369116
Q01782
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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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2BFP_1_k12
1
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1983
Q9UIF8
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CC(=O)Nc1ccc(O)cc1
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SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
4CUT_2_k12
2
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174
Q1KLZ2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSM...
6PZR_1_k12
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174
P15090
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6LJS_1_k12
0
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s492
Q9IGQ6
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NC(=[NH2+])c1ccc2c(c1)NC(c1cccc(OC3CCCC3)c1O)N2
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IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKEASTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK
1O3P_2_k12
1
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s642
Q6GI75
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4BNF_1_k12
1
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447053
P01857
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5XJF_5_k12
0
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79015
Q5NVQ3
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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3BAO_1_k12
0
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174
P24093
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdSdFwTdPfSdGfTfTkGdTkTqKkLeTfVeTdEdKvCpQdVdRdVdGdDdLdTdVhAyKdTyRlGvQqLlTaDaAfAaPwIrGdPkVdTwVdQfAfLdGpCfDqApRfQkVkAkLkKaAkDdTlDlNqFdEdGlKwFgFfLwIaSfDpNvNsRpDdKtLfYtVkNdIkRaPwTpDdNpSfAdWwTdTrDdNgGrVmFiYiKgNpDdViGdSgWdGtGgImIiGiIiYtVgDhGhQrQrTsNvTgPdPgGgNmYtTmLiTmLiTtGiGtYtWdAd
GSFTPSGTTGTTKLTVTEKCQVRVGDLTVAKTRGQLTDAAPIGPVTVQALGCDARQVALKADTDNFEGKFFLISDNNRDKLYVNIRPTDNSAWTTDNGVFYKNDVGSWGGIIGIYVDGQQTNTPPGNYTLTLTGGYWA
2JKL_3_k12
0
-2.4
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753
P59322
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdEdPdVdYdAdDcApVvLvNqGvWvLlTvSqMlGlLrGnVfEdYfVdRdAfEdGaNqTwVtYwYgLqDdDpEvGgRdEtVdPtVfLgDeHqAcCqGlFvGqSlLpIqFrGtHaNpHdPvElIlIvAvHlAlKvAvAcLvDvAvGvTaVfVfHfAdQpLpSdRdQdPcRlAqNvQvIlSqRvIlLvNlDvIqMvRcRvElTqGvRdDnDfRhYwNdAkIdFkAdNfSaGqAlEvAqNvEvIlCvMlKvHlAlEvLvElRqQvEvRvIvTvAvLvFvAvEvIqDvAvElLlDvTvAvRvEcAcLpTvTpGpTaAaTdLeDd...
GEPVYADAVLNGWLTSMGLGVEYVRAEGNTVYYLDDEGREVPVLDHACGFGSLIFGHNHPEIIAHAKAALDAGTVVHAQLSRQPRANQISRILNDIMRRETGRDDRYNAIFANSGAEANEICMKHAELERQERITALFAEIDAELDTAREALTTGTATLDTASLPLVAGDVDGVIADIHRHNDERRAERPLFLTLDGSFHGKLVGSIQLTQNEPWRTPFTALSSPARFLPADEPELIGKIVEDERRSVLTLSLDKDTVRVVERDFPVVAAIFVEPVRGGSGMKTVTPELAEELHRLRDTLGCPLVVDEVQTGIGRTGAFF...
5DDS_2_k12
0
-4
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1567
Q57IS0
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
MdNaIlFvEvMlLlRcIvDvEqGpLaRaLfKfIwYdKaDdTlEvGgYfYtTaIhGgIsGgHhLgLqTdKrSdPpDdLvNvAsAsKqSvEsLvDcKvAqIqGvRhNnCqNvGgVgIdTdKnDvEsAsEvKvLvFvNvQvDlVlDvAvAlVvRvGvIqLcRvNdApKlLrKnPlVlYlDvSlLdDdArVqRlRvCsAlAsIsNsQvVcFsQvMpGnEcTpGcVvAvGvFcTsNvSlLsRvMcLsQsQvKlRvWlDvEvAsAlVvNvLqAcKvSdRpWvYcNvQsTpPvDlRsAsKvRqVsIsTvTcFsRnTpGvTdWnDvAs...
MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPDLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINQVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPDRAKRVITTFRTGTWDAYK
3HUK_1_k12
0
-1.6
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440053
P23819
[NH0][Branch1][S][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring2][Ring1][C]
N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
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1MQJ_1_k12
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Q65CJ7
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P30376
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P00560
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3B1R_1_k12
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s829
O14965
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6VPM_2_k12
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174
P45481
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4YK0_2_k12
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8117
P17931
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6RZM_2_k12
0
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s441
P28523
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CC1(C)c2cc(OCC3CC3)c(OCCCn3cc4ccc(OCCC5=CN(CC(=O)N6CCC(CCN7CCCC7)CC6)NN5)cc4c3)cc2NC1N
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6I8B_3_k12
1
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124886
Q8N6T7
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6EZY_1_k12
2
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311
Q6CPU0
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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4GPS_1_k12
2
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753
P26839
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SVLFISDLHLEAERPDITRAFLSFLDERARRAEALYILGDFFEAWIGDDGMDAFQRSIAQSLRQVADGGTRIYLMHGNRDFLIGKAFCREAGCTLLPDPSVIDLYGEPVLLMHGDSLCTRDEAYMRLRRWLRNPLTLWVLRHLPLATRHKLARKLRKESRAQTRMKAVDIIDVTPEEVPRVMRGHGVRTLIHGHTHRPAEHPLDIDGQPARRIVLGDWDRQGWALEIDANGHRQAPFPLLEHHHHHH
5B49_1_k12
0
-2.9
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8182
P31224
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC
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6ZO9_2_k12
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753
P18031
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6HNR_3_k12
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767
P11838
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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7RPF_2_k12
0
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174
Q1KL86
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5I9Z_1_k12
0
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24310
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5VDN_2_k12
2
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s123
Q9HVZ9
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C[C@H]1NC=C(COP(=O)(O)O)C(CO)=C1O
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8P90_2_k12
2
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439284
P55245
[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][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][Branch1]
O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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SRRLLEETLAPFRLNHDQLAAVQAQMRKAMAKGLRGEASSLRMLPTFVRATPDGSERGDFLALDLGGTNFRVLLVRVTTGVQITSEIYSIPETVAQGSGQQLFDHIVDCIVDFQQKQGLSGQSLPLGFTFSFPCRQLGLDQGILLNWTKGFKASDCEGQDVVSLLREAITRRQAVELNVVAIVNDTVGTMMSCGYEDPRCEIGLIVGTGTNACYMEELRNVAGVPGDSGRMCINMEWGAFGDDGSLAMLSTRFDASVDQASINPGKQRFEKMISGMYLGEIVRHILLHLTSLGVLFIQRLQTRDIFKTKFLSEIESDSLA...
3HM8_2_k12
1
-7.1
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s425
Q08881
[CH1][=CH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][CH1][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][NH0][Ring1][N][H][NH0][Branch1][C][H][CH1][Branch1][P][NH0][Branch1][C][H][C@H1][CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH2][Ring1][Branch2][CH1][=CH0]...
O=S(=O)(C1=CC(N[C@H]2CC[C@H](O)CC2)NC(NC2C=C(c3ccccc3)NN2)=C1)c1ccccc1
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GSVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTISEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESGGSVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFE...
4QD6_1_k12
1
-10.5
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8189
P11838
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QMV_3_k12
0
-3.2
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P9WNP7
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OCC(O)CO
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6V0Q_3_k12
0
-2.3
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4369116
P29473
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMD...
5VVG_2_k12
1
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176
Q9I685
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVA
5VW7_2_k12
0
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134780543
P07773
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16122526
P0DOX8
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439357
P51570
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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6Q3W_2_k12
2
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14656370
Q03181
[C@@H1][Branch1][=Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][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][Ring2][Ring1][#Branch1]
CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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7VWH_2_k12
2
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5997
Q797A7
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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6F34_1_k12
1
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s590
P0DSE2
[NH0][Branch1][C][H][C@H1][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@@H](C)NC=C1COP(=O)(O)O
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2RHG_2_k12
2
-6.9
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s458
P06010
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CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(c5c6[nH]c(cc1[nH+]2)c(C)c6C(=O)[C@@H]5C(=O)OC)C(CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C4C)c(C)c3C(C)=O
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3G7F_2_k12
1
-11.1
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573
P49759
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3KZI_2_k12
1
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8172
O14965
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
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6DOR_2_k12
0
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444279
P06009
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6ZHW_2_k12
0
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5288834
O44006
[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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4WVA_2_k12
0
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753
P9WPA7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3GRB_2_k12
0
-3.6
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s548
Q57U83
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
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5SUX_2_k12
0
-3.5
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Q64605
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237509
P19582
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s512
P05774
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2ZL7_3_k12
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57496888
P00396
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3ABM_4_k12
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s611
P38585
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8CLG_3_k12
1
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445184
P19146
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5UQY_1_k12
0
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146048118
Q57556
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6SP1_2_k12
1
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s647
Q9UJM8
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7FSZ_4_k12
0
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174
Q99LT0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGVGGFIKVRQYDQIPVEICGHKVIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGVGGFIKVRQYDQIPVEICGHKVIGTVLVGPTPVNIIGRNLLTQIGCTLNF
3OXX_4_k12
0
-2.8
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1567
P39623
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3HTF_1_k12
0
-1.8
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68128404
I6XHI4
[CH1][Branch1][Ring2][CH2][OH0][H][=CH1][OH0][H]
OC=CCO
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7F6Q_2_k12
0
-2.3
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13148255
Q96RI1
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5DCD_2_k12
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P82953
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5DRO_1_k12
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6420200
P02867
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1LOB_1_k12
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311
Q8ZKL0
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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RAHHHMLVKITRLFCVWALLLSVAAYFRPTTFTGIGPYVGPLLMLIMFAMGVTLRLDDFKRVLSRPAPVAAATFLHYLIMPLTAWILAMLFRMPPDLSAGMVLVGSVASGTASNVMIYLAKGDVALSVTISAVSTLVGVFATPLLTRLYVDATISVDVVGMLKSILQIVVIPITAGLVIHHTFTKTVKRIEPYLPAMSMVCILAIISAVVAGSQSHIASVGFVVIIAVILHNGIGLLSGYWGGKLFGFDESTCRTLAIEVGMQNSGLAATLGKIYFSPLAALPGALFSVWHNLSGCLLAGYWSGKPVKKDQ
6LGV_2_k12
2
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s750
Q5SIE3
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CCc1c(C)c2cc3[nH+]c(cc4[nH]c(c(CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c4C)c4c5[nH+]c(cc1[nH]2)C(C)=C5[C@H](O)[C@@H]4C(O)OC)C(C)=C3C(C)O
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGINGAEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLL...
2J8D_6_k12
1
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444205
Q9NZ08
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6RQX_3_k12
0
-4.2
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8189
B6ZK72
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
KdVdMpFlDqLpSlAdRaSqVeLeVqTaGvGqTqKfGfIlGnRvGlIqAlTlVvFsAlRlAsGnAyNeVyAeVrAeAdRcSdPcRvEvLrSvSvVsTqAvEvLsGcEpLnGhAnGyNhVtIyGyVaRyLaDdVlSlDdPlGvSrClAlDvArAlRvTvVsVcDvAvFrGvAaLhDaVeVyCeAlNeAdGaIdFfPfEfAdRaLpDvTvMqTdPpEvQnLlSvEvVrLlDsVcNlVpKsGsTsVvYsTnVcQvAsCrLvAvPrLnTlAvSvGlRaGhReVyIeLyTeSaSaIcTdGqPvVpTdGdYdPgGrWgSpHsYsGn...
KVMFDLSARSVLVTGGTKGIGRGIATVFARAGANVAVAARSPRELSSVTAELGELGAGNVIGVRLDVSDPGSCADAARTVVDAFGALDVVCANAGIFPEARLDTMTPEQLSEVLDVNVKGTVYTVQACLAPLTASGRGRVILTSSITGPVTGYPGWSHYGASKAAQLGFMRTAAIELAPRGVTVNAILPGNILTEGLVDMGEEYISGMARSIPMGMLGSPVDIGHLAAFLATDEAGYITGQAIVVDGGQVLPESPDAVNPKVMFDLSARSVLVTGGTKGIGRGIATVFARAGANVAVAARSPRELSSVTAELGELGAGNV...
3RIH_2_k12
0
-4.3
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s480
Q07889
[CH0][Branch2][Ring2][#Branch1][NH0][Branch2][Ring2][C][CH0][=Branch1][C][=OH0][CH1][NH0][Branch1][C][H][NH0][Branch1][#C][CH0][=CH0][Branch1][C][CH3][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][Branch2][CH1][=CH0][Ring1][=C][OH0][CH2][CH3][H][=CH1][CH0][Branch1][C][FH0][=CH0][Branch2][Ring1][=N][OH0][CH0][=CH0][CH1]...
CCOC1=CN(c2ccc(F)cc2C)NC1C(=O)Nc1ccc(OC2=C3C=C(OC)C(OC)=CC3NC=C2)c(F)c1
GdSvHvMvEvElLlQvNvKlLlEvDqVaVeIdDdRpNvLqLkIdLwGdRaIwLpGdEqGdEpFqGfStVkMtEwGiNwLgKqQdEpDvGrTdSiLaKiVkAiVkKtTkMgSqQvRvEvIvEvEvFvLsSsEvArAsCvMqKcDpFdSdHdPpNqVaIfRhLwLnGhVkCyIwEdMaSdSpQvGgIhPiKiPiMmVtIiLgPhFdMaKvYcGaDfLqHqTvYlLlLvYqScRvLpEvTvGgPdRdHpIqPdLpQlTlLlLlRqFqMlVlDsIaAlLvGqMlEvYvLcSvNvRvNfFdLfHdRvDdLdAaArRnNqCwMgLa...
GSHMEELQNKLEDVVIDRNLLILGRILGEGEFGSVMEGNLKQEDGTSLKVAVKTMSQREIEEFLSEAACMKDFSHPNVIRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRLETGPRHIPLQTLLRFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLERLLESLP
7AAX_1_k12
1
-12.2
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311
P50053
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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GSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIVGLVPRGSQILCVGLVVLDVISLVD...
5WBR_2_k12
2
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s704
Q5R1W2
[C@H1][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
CCCCCCC[C@@H](O)OC[C@@H](O)CO
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DYKDDDDANIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYAASQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAES...
7BTS_3_k12
0
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s959
Q59288
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][#Branch1]
CC(=O)N[C@H]1CO[C@H](CO)[C@H](OS(O)(O)O)[C@@H]1O
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1HM2_5_k12
2
-6.6
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