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
867
P05091
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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SLELGAADIQDLESFEAGRGALPARAYLQSDAPRLSLNGEWQFRLSPGSRVAPDDGWQLGEALNGFESLPVPSSWPMHGHGAPAYTNVQFPFAVEPPHVPEANPIGDHLVVFEAGPEFFPHALLRFDGIESAGTVWLNGVELGTTRGSRLAHEFDVSGILEQGENTLAVRVAQFSAASYVEDQDMWWLPGIFRDVTLQARPAAGIDDVFVHAGYDHITGEGILKVEASRGGQAIDAVVRVPELALELAAGTEVRVPAVEPWSAEVPKLYEAAVSAAGESVALQIGFRSIAIEDAQFKVNGRRILLRGVNRHEHHPRLGRV...
6ZJQ_1_k12
0
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8172
A2SXS5
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5DB1_2_k12
0
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446996
Q837Z8
[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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2X61_5_k12
0
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8117
P08563
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4B3V_6_k12
0
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79015
Q0T1B9
[CH2][Branch1][C][OH1][OH0][H]
OCO
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5IEE_2_k12
0
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s308
P00327
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2WHD_1_k12
1
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8117
Q9KEI9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8CTY_4_k12
0
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5281
P00918
[CH2][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCC(=O)O
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SPVQYLRWGDPAPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTYRAARILAMSKKKISACAQLVIAFILICIQLGIIVALFIMEPPDIMVYLICNTTNLGVVAPLGYNGLLILACTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERNNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVD...
5CGC_1_k12
0
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s428
P0DOX5
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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[nH]c(=O)[nH]c(=O)c1N2
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HMMSESVAIIGAGLVGCLAALAFSKEGYNVTLYDFRQDPRLDTTKNKNLKSINLAISARGIDALKSIDPDACEHILQDMIPMKGRMIHDLKGRQESQLYGLHGEAINSINRSVLNNSLLDELEKSTTELKFGHKLVKIEWTDDKQICHFAITPHTEKYDFVIGCDGAYSATRSQMQRKVEMDFSQEYMNLRYIELYIPPTEEFKPNYGGNFAIAPDHLHIWPRHKFMLIALANSDGSFTSTFFGSKDQISDLITSKSRVREFLIENFPDIINIMDLDDAVKRFITYPKESLVCVNCKPYDVPGGKAILLGDAAHAMVPFY...
4J36_1_k12
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162678538
Q9FJI5
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5SCH_1_k12
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5288845
Q8NXI6
[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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3HEJ_4_k12
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785
P05164
[CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2]
Oc1ccc(O)cc1
CdSdLlDaQqTaVdAfPdGdNqLlTlLvCfGfNfAqTlLcFqTqTqFqRdPfKqAwRaFfIdAdPlEfGeWeMwNfAfPkMaGaLwYdQqRaApDvGrSkIiHkAiGwYtQfSdHdPaKqHyInQfWhGwNqItSfQtGfAiAwYiSdSnDqFnTtSaWiTdDaFqNqGdSpEvGgYrKtTaIgWtPqSdQdIqYlDaIvRgGyVfFaDhGwSyIwIdKpEqGaIdDvGgYfPiTkIiLwYfTwSrTaShFdGdPdLaGaAlTpLdNqEdAdEfGsTrEtTfQiSfLmAwYgTdTpDpDrGrAsShWtIhKtLwGdYdGd...
CSLDQTVAPGNLTLCGNATLFTTFRPKARFIAPEGWMNAPMGLYQRADGSIHAGYQSHPKHIQWGNISQGAAYSSDFTSWTDFNGSEGYKTIWPSQIYDIRGVFDGSIIKEGIDGYPTILYTSTSFGPLGATLNEAEGTETQSLAYTTDDGASWIKLGYGAGQNPVIYEWPETNLTGFRDPYVFQSPRLEALLANTTSITNATGDHFATISGGVHGDGARLFLYRQHTTGEFIKWTYLGPLVTTGYKESYGEWSGNYGINFETAGVTRLNPAGAAWDNGSDTTAVDFVTFGTEQGRADHQNHWPLWAAVDYEVRDNGSIE...
6S3Z_3_k12
0
-4.2
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s660
P0C7J2
[C@H1][Branch1][O][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][CH2][FH0][OH0][Ring2][Ring1][Ring2]
O=P(O)(O)O[C@@H]1O[C@H](CF)[C@@H](O)[C@H](O)[C@H]1O
MdTfLqPvAqFaKaAfYfDwIgRkGdRfVpPpDpErLpNdElDlLlAlRlRlIlGlVqAlLvAlAvQqLwDdQdGfPaVeVeLeGeHeDkVlRaLpAcStPvAsLsQvEvAsLsSvAfGsLnRqAlSnGvRhDeVyIeDyIqGyLhCaGfTpElEvVnYlFqQcTqDaYvLvKqAgAqGwGyVkMyVwTaAnSfHqNdPdMnDrYmNiGiMiKwLiVaRgEgQlArRqPtIqSgScDvTrGrLrFvAvIsRrDvTsVsAvApDdTpAdAdPrGgEgPgTpAySyEyQdSyRdTnDdKcTvAvYvLlEvHvLlLvSvYlVf...
MTLPAFKAYDIRGRVPDELNEDLARRIGVALAAQLDQGPVVLGHDVRLASPALQEALSAGLRASGRDVIDIGLCGTEEVYFQTDYLKAAGGVMVTASHNPMDYNGMKLVREQARPISSDTGLFAIRDTVAADTAAPGEPTASEQSRTDKTAYLEHLLSYVDRSTLKPLKLVVNAGNGGAGLIVDLLAPHLPFEFVRVFHEPDGNFPNGIPNPLLPENRDATAKAVKDNGADFGIAWDGDFDRCFFFDHTGRFIEGYYLVGLLAQAILAKQPGGKVVHDPRLTWNTVEQVEEAGGIPVLCKSGHAFIKEKMRSENAVYGGE...
6MLF_1_k12
2
-7
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8117
D7GXF9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
SdScHqHvHpHdHaHvGeSaIdDdFcSpNvAfPaKdRdLdNdNdKfYdPdLsSlDcQnKvNpEpGqGqWkVhLwNpKvKlAaSkDdEqFlKdGdKwKdLdNpEvEvRfWkFdPlNaNdPpKpWdKqGaRdQfPqTeFgFeAdKsEvNqTwTiFgEdDpGrCwCtVkMkRfTkYaKfPdEpApGpSpLdPpEpGrYyTgHmTyAiGtFkLiVkStKpEdLwFdLfYfGfYkFkEkAwRkLkRqPaNwDlSaPlWwVwFwGfFkWwMkSwNdNdEdRpNfWwWtTwEiIwDgIqCfEtNaChPlGnNvPvAvNgRqHfDkLg...
SSHHHHHHGSIDFSNAPKRLNNKYPLSDQKNEGGWVLNKKASDEFKGKKLNEERWFPNNPKWKGRQPTFFAKENTTFEDGCCVMRTYKPEAGSLPEGYTHTAGFLVSKELFLYGYFEARLRPNDSPWVFGFWMSNNERNWWTEIDICENCPGNPANRHDLNSNVHVFKAPADKGDIKKHINFPAKYYIPFELQKDFHVWGLDWSKEYIRLYIDGVLYREIENKYWHQPLRINLNNESNKWFGALPDDNNMDSEYLIDYVRVWYKK
8EP4_3_k12
0
-3.4
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82313
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3ZW1_3_k12
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44567800
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3TO4_2_k12
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440552
Q8TF76
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4CJ8_3_k12
2
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439846
P33334
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
GdAaMqNvSvShNdYpAcEvLlFqNdNpDqIwKeLkFeVkDeDlTpNfVcYwRaVwTdVwHdKaTdFpEvGrNdViAdTiKdAtIaNkGgCwIiFwTiLaNsPlKqTqGlHkLtFwLtKwIiIrHhTcSvVvWcApGpQhKpRpLvSvQlLvAsKlWlKvTsAlElEvVvSlAvLvVqRvSpLdPdKpEvEnQrPgKqQeIyIeVyTaRdKpAsMnLqDvPsLnEcVvHsMcLvDvFpPpNrIyAhIyRyPyTyEpLqRnLfPlFcSvAlAvMcSlIqDvKvLvSvDvVvVnMrKpAdTpEdPtQdMiVdLiFaNrIqYl...
GAMNSSNYAELFNNDIKLFVDDTNVYRVTVHKTFEGNVATKAINGCIFTLNPKTGHLFLKIIHTSVWAGQKRLSQLAKWKTAEEVSALVRSLPKEEQPKQIIVTRKAMLDPLEVHMLDFPNIAIRPTELRLPFSAAMSIDKLSDVVMKATEPQMVLFNIYDDWLDRISSYTAFSRLTLLLRALKTNEESAKMILLSDPTITIKSYHLWPSFTDEQWITIESQMRDLILTEYGRKYNVNISALTQTEIKDIILGQ
5QYH_2_k12
0
-3
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753
P08988
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
QdMdMdQdYdEaWaRaKlAvEvLlIlGvQfLcLvNvLlGpVaTePaGlGaVeLeLeVeHqSaSaFvRvSqVqRdPdLhEpDvGgPlLvGsLnIvEvAsLvRdAvAnLnGpPqGnGyTkLyVkMyPwSfWaSqGpLdDaDeEdPaFdDdPlAqTdSrPaVgThPcDvLrGdVpVnSqDrTpFvWsRnLdPpNqVwKdRwSaArHgPnFrAiFmAiAmAhGhPpQcAgEcQvIlIgSdDaPpLcPdLvPvPsHlSePpAsShPnVlAnRsVcHlEvLrDfGhQkVyLkLyLhGqVdGaHcDlApNvTcTlLlAqLhAlElLv...
QMMQYEWRKAELIGQLLNLGVTPGGVLLVHSSFRSVRPLEDGPLGLIEALRAALGPGGTLVMPSWSGLDDEPFDPATSPVTPDLGVVSDTFWRLPNVKRSAHPFAFAAAGPQAEQIISDPLPLPPHSPASPVARVHELDGQVLLLGVGHDANTTLALAELMAKVPYGVPRHCTILQDGKLVRVDYLENDHCCERFALADRWLKEKSLQKEGPVGHAFARLIRSRDIVATALGQLGRDPLIFLHPPEAGCEECDAARQSIG
6MN5_5_k12
0
-3.3
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57449
B1JMR6
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCC[C@@H](N)C(=O)O
MdFlTfGfSaIeVeAaIaVaTqPfMdDdEpKvGaNaVgCdRlAvSlLlKlKlLlIlDvYvHlVlAvSqGqThSaAaIyVeSqVpGdTvTlGhEpFpAvTpLaNpHlDvEsHlAlDvVrVqMlMsTnLqDvLsAnDvGpRsIhPaVyIeAyGeTqGeAeNqApTlAvErAsIlSvLsTvQvRvFcNaDpSpGrIhVqGaCyLeTyVeThPhYaYdNvRaPdSdQlEvGvLsYlQvHsFvKvAvIsAcEvHnThDvLhPaQyIeLyYeNaVdPcSvRgTgGvCyDgLnLaPlEvTsVlGlRvLnAlKpVrKpNrIdIaGeIy...
MFTGSIVAIVTPMDEKGNVCRASLKKLIDYHVASGTSAIVSVGTTGEFATLNHDEHADVVMMTLDLADGRIPVIAGTGANATAEAISLTQRFNDSGIVGCLTVTPYYNRPSQEGLYQHFKAIAEHTDLPQILYNVPSRTGCDLLPETVGRLAKVKNIIGIEATGNLTRVNQIKELVSDDFVLLSGDDASALDFMQLGGHGVISVTANVAARDMAQMCKLAAEGHFAEARVINQRLMPLHNKLFVEPNPIPVKWACKELGLVATDTLRLPMTPITDSGRETVRAALKHAGLLMFTGSIVAIVTPMDEKGNVCRASLKKLID...
7JZG_1_k12
2
-5
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12389
Q9I834
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753
Q96C11
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3L0Q_2_k12
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1567
Q9BYW2
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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7LZB_3_k12
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s726
P16184
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4G8Z_2_k12
1
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753
P43133
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OCC(O)CO
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311
P39434
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8GFF_2_k12
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s735
P16083
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2HYU_1_k12
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284
Q6P9V9
[CH1][=Branch1][C][=OH0][OH0][H]
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3QM3_2_k12
0
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8172
P04058
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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2CEK_3_k12
0
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444205
Q9KWS3
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4KMK_1_k12
0
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311
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2W03_1_k12
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53384645
Q03181
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3PEQ_2_k12
1
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446996
P04746
[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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DIYIPPEGLYFRLLGFASRQVIFARNSPSPDVGLSPVNDQATDQYFSLIYGTGEHAGLYAIKSKATGKVLFSRRPAEPYVGQIDGDGRYPDNWFKIEPGKTYLSKYFRLVQPSTGTALVSRTHLQPYFWNHPQTEVFDDQYFTFLFEDMSIDKIEYDLKDGRILSSTPNVLATQTLENTSSQTQEMSFNLSQTLTQTSTFAYTAGFTIAVGTAFKAGVPIFAETEFKVDISVDNQWNWGEENTFSKTYTATFSVRAGPGETVKAVSTVDSGIINVPFTAYLSSKSTGFEVTTEGIWRGVSSWDLRHTLTSVTA
1W3G_1_k12
0
-4.6
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753
P02699
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TFDVGDEYEIIETIGNGAYGVVSSARRRLTGQQVAIKKIPNAFDVVTNAKRTLRELKILKHFKHDNIIAIKDILRPTVPYGEFKSVYVVLDLMESDLHQIIHSSQPLTLEHVRYFLYQLLRGLKYMHSAQVIHRDLKPSNLLVNENCELKIGDFGMARGLCTSPAEHQYFMTEYVATRWYRAPELMLSLHEYTQAIDLWSVGCIFGEMLARRQLFPGKNYVHQLQLIMMVLGTPSPAVIQAVGAERVRAYIQSLPPRQPVPWETVYPGADRQALSLLGRMLRFEPSARISAAAALRHPFLAKYHDPDDEPDCAPPFDFAF...
5BYZ_1_k12
0
-3
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s919
P27487
[P@][=Branch1][C][=OH0][Branch2][Branch1][=Branch1][OH0][P@@][=Branch1][C][=OH0][Branch2][Ring2][N][OH0][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][#C][NH0][Branch1][C][H][CH2][CH2][SH0][CH0][=Branch1][C][=OH0][CH...
CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
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MIKTIAFGRYELDTWYHSPYPEEYARLGRLYMCEFCLKYMKSQTILRRHMAKCVWKHPPGDEIYRKGSISVFEVDGKKNKIYCQNLCLLAKLFLDHKTLYYDVEPFLFYVMTEADNTGCHLIGYFSKEKNSFLNYNVSCILTMPQYMRQGYGKMLIDFSYLLSKVEEKVGSPERPLSDLGLISYRSYWKEVLLRYLHNFQGKEISIKEISQETAVNPVDIVSTLQALQMLKYWKGKHLVLKRQDLIDEWIAKEAKRSNSNKTMDPSCLKWTPPKGT
7D0Q_2_k12
1
-8.7
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445395
A2RJT9
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8A6X_2_k12
1
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753
P28720
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASCNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAATR
5ARB_1_k12
0
-3.7
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447053
P56410
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1DOT_2_k12
0
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90655273
P23819
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OS(O)(O)CCN1CCOCC1
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4QWJ_2_k12
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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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2WEQ_1_k12
0
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8117
O54901
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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6DNB_2_k12
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176
P12497
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4CF8_1_k12
0
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s723
Q659L0
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CC(=O)N[C@H]1CO[C@]2(C(O)[C@H]2O)[C@@H](O)[C@@H]1O
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8D0Q_1_k12
2
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70931
P27988
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COCCOCCOCCOCCOCCOC
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7O0D_1_k12
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s159
P9WPA5
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3PNB_1_k12
1
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753
Q6P988
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5I6V_1_k12
0
-4
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67495834
O31266
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4NH8_1_k12
1
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s475
899625
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CC1=C(O)[C@H](C)NC=C1COP(=O)(O)O
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5X5H_2_k12
2
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444205
P07900
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2CIJ_1_k12
0
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444205
P30405
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5AG1_3_k12
0
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s429
P14677
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1X31_4_k12
1
-10.6
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176
P83003
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5HCA_2_k12
0
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s759
Q5TJG6
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MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMMAACDPRHGRYLTVAAIFRGR...
7TTF_1_k12
1
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134812742
P39900
[C@@H1][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#C][FH0]
OCC1=C[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O
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6GX8_2_k12
2
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753
Q9YBQ2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
FdSvRlIlVlRvDlVlElRlLlIlAaVqEkKfYkSfLwQqGfVaVeDqGaDfKwLtLwViVwGiFqShEpGfSfVtNfAiYwLtYhDdGqGdEdTtVaKtLqNeRdEdPhIaNqSdVwLaDrPeHdYhGhVaGqRkViIwLtVwRhDdVpSqKlGaAlEqQqHtAwLiFwKmVgNrTnSvRhPgGhEdEtQdRtLpEvAlVdKgPgMfRnIwLqShGwVyDdTdGnEfAkViVwFtTwGtAfTdEqDeRfViAfLiYwAiLqDgGpGvGgLiRdEtLlAdRtLaPqGfFdGkFyVfSqDeIdRdGqDqLkItAwGiLwGd...
FSRIVRDVERLIAVEKYSLQGVVDGDKLLVVGFSEGSVNAYLYDGGETVKLNREPINSVLDPHYGVGRVILVRDVSKGAEQHALFKVNTSRPGEEQRLEAVKPMRILSGVDTGEAVVFTGATEDRVALYALDGGGLRELARLPGFGFVSDIRGDLIAGLGFFGGGRVSLFTSNLSSGGLRVFDSGEGSFSSASISPGMKVTAGLETAREARLVTVDPRDGSVEDLELPSKDFSSYRPTAITWLGYLPDGRLAVVARREGRSAVFIDGERVEAPQGNHGRVVLWRGKLVTSHTSLSTPPRIVSLPSGEPLLEGGLPEDLRR...
2HU5_1_k12
0
-3.4
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s638
P77968
[CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][=CH0][Ring1][N][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
OC1NC=C(Cc2ccccc2)C(O)N1
AdSaRfLeYkTeLfVeLwVqLdQaPpQfRkViLkLwGwMqKfKcRdGdFdGlAhGqRaWtNgGgFwGmGtKgVdQdEdGpEdTdIsEvDvGrArRqRvErLcQcEqEaSwGvLkThVdDpAdLkHaKfVaGeQwIeVwFeEaFeVpGpEdPdEhLiMyDiVyHtVyFiCyThDhSdIiQdGdTgPtVqEgShDnEgMtRhPmCdWiFdQtLpDvQpIdPpFcKvDrMhWqPvDcDcSvYvWcFvPvLcLvLvQvKsKfKhFkHyGkYyFfKyFdQhGpQrDhTdItLpDdYmTdLiRdEtVdDdTpVd
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
8A0T_1_k12
1
-8.2
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s661
P00760
[CH0][Branch2][Ring1][O][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][CH3][H][CH1][=CH0][Branch1][C][CH3][NH0][Ring1][O][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][N][OH0][CH2][CH2][CH2][NH0][CH2][CH2][CH2][CH2][Ring1][Branch1][=CH1][Ring2][Ring1][#C]
CNC1C=C(C)NC(Nc2ccc(OC)c(OCCCN3CCCC3)c2)N1
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TEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNDGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQSRL
7BTV_1_k12
1
-8.6
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892
P20533
[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][Ring1][OH0][H][C@H1][Ring1][S][OH0][H]
O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
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NTPHLTIAMITHQQPGDTFWDIIRKGALAAAAKDNVTLKYSNDPDSTKEAVLIQDAVNAKVDGIAVTIPDPPALIPAIKQAVAAGIPVVAFNAGIDQWKESGALMYFGQDETVAGQAAGARATSEGFKHVLCVLQAQGQVQLESRCNGVQQTFKGQYTKLYVNGADQPSVRTTIAAKLKQDPSIDLVITLGAPIAQLAIQAVKDAGSNAKIATFDFNTQVPAEIENGQLQWAIDQQPYVEGYEAVDSLWLYITNGDTIGGGEAVKTGPFFVDKSNVAAVAKFAERGTR
4RU1_1_k12
1
-7.6
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501640
P04062
[CH2][NH0][Branch1][#Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring2][Ring1][=Branch1][OH0][H]
CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
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EFARPCIPKSFGYSSVVCVCNATYCDSFDPPTPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAP...
2V3E_2_k12
2
-7
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8064
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5CFU_1_k12
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s575
P35439
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5U8C_2_k12
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s684
P02699
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C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1CN
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3PDF_2_k12
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445569
Q9X0Z6
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4C83_3_k12
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2797594
Q8RNT4
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COc1ccc2oc(C(=O)c3ccc(Cl)cc3)cc2c1
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3AD4_2_k12
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177
P30419
[CH1][=Branch1][C][=OH0][CH3]
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7OWO_5_k12
0
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174
O06961
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2E20_2_k12
0
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444205
P11838
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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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6OBX_2_k12
0
-3.3
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679
P01870
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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MTPLETVQLFLARVNALDLDGACALLAEDVVYDNVPMPTVHGRAAARAFLSQLPATAIDWETHAIAATGDAARGTVLTERTDRFTLADGRTLAIRVMGAFDVADGSITAWRDYFDLGQFMAQMAP
5AIH_1_k12
0
-2.5
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8117
P62138
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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EQRVTLTNADKVLYPATGTTKSDIFDYYAGVAEVMLGHIAGRPATRKRWPNGVDQPAFFEKQLALSAPPWLSRATVAHRSGTTTYPIIDSATGLAWIAQQAALEVHVPQWRFVAEPGSGELNPGPATRLVFDLDPGEGVMMAQLAEVARAVRDLLADIGLVTFPVTSGSKGLHLYTPLDEPVSSRGATVLAKRVAQRLEQAMPALVTSTMTKSLRAGKVFVDWSQNSGSKTTIAPYSLRGRTHPTVAAPRTWAELDDPALRQLSYDEVLTRIARDGDLLERLDADAP
2R9L_2_k12
0
-2.9
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174
P11364
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6FR5_1_k12
0
-2.9
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14541
A2QHE5
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CC(=Cc1ccccc1)C(=O)O
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4ZA7_1_k12
2
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174
Q23760
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ONG_2_k12
0
-2.5
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525
P31040
[CH1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)C(=O)O
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QYPVVDHEFDAVVVGAGGAGLRAAFGLSEAGFNTACVTKLFPTRSHTVAAQGGINAALGNMEEDNWRWHFYDTVKGSDWLGDQDAIHYMTEQAPAAVVELENYGMPFSRTEDGKIYQRAFGGQSLKFGKGGQAHRCCCVADRTGHSLLHTLYGRSLRYDTSYFVEYFALDLLMENGECRGVIALCIEDGSIHRIRAKNTVVATGGYGRTYFSCTSAHTSTGDGTAMITRAGLPCQDLEFVQFHPTGIYGAGCLITEGCRGEGGILINSQGERFMERYAPVAKDLASRDVVSRSMTLEIREGRGCGPEKDHVYLQLHHLPP...
6VAX_1_k12
0
-4.7
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90655273
P29274
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B0C4I0
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8K4R_1_k12
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s738
D0VWR1
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3HHE_1_k12
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138115394
P41182
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6NLM_2_k12
2
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s395
P32361
[NH0][Branch1][C][CH3][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][NH0][Ring1][S][H]
CN1NC(c2ccc(Cl)cc2)=CC1N
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7GRU_2_k12
2
-5.2
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444205
Q6LEJ4
[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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5TG9_1_k12
0
-4.7
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1567
P94678
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3FXQ_1_k12
0
-1.8
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174
P41365
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ISQ_2_k12
0
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90655273
P50579
[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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1IS3_3_k12
0
-4.7
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s200
Q70LM6
[C@H1][Branch2][Ring2][=N][SH0][CH2][CH2][NH0][Branch2][Ring2][Branch1][CH0][=Branch1][C][=OH0][CH2][CH2][NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][C@@H1][Branch1][P][C@@][Branch1][C][CH3][Branch1][C][CH3][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][H][H][H][Branch1][=N][CH0][=CH1][CH1][=CH1][CH0][...
CC(C)(COP(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@H](CS(=O)(=O)NC[C@H]1O[C@@H](N2CNC3=C2NCNC3N)[C@H](O)[C@@H]1O)c1cccc(O)c1
AdYvVvYdQaLfKaAfVlPlDvIlFlDvEvIlScQvRvFfPvDqRfVfAaLeIdFdDdQnRdKtIdTgYsRvErLlAvEqQlClSqAlLlAlAvVlLcQvNvNvCvLdIaKaGaDaIeVeAeIeKqIeEfRfSdPsElLvYvIsFvMlLsAnLcMsKqIrGnAyVaMyVqPyVdNhSnNlSaPfEqRqYqIvGvEvVsLcSvAqArGvAhRaYeLyIeSyDcDdVpTvSrVhPdGdGdAnWhHhVyLdSySsRvTvLsIsQvNpCrTdQnQdRgSdGpNdYhPdVrLfSgAqDqDrPwAhLyIwLaMaTdSvPnKwSiVf...
AYVYQLKAVPDIFDEISQRFPDRVALIFDQRKITYRELAEQCSALAAVLQNNCLIKGDIVAIKIERSPELYIFMLALMKIGAVMVPVNSNSPERYIGEVLSAAGARYLISDDVTSVPGGAWHVLSSRTLIQNCTQQRSGNYPVLSADDPALILMTSPKSVLIAHRGIARLGLPVPALGNSERDCYLQIADISFAASANEIWMALLTGACLTIAPPGLPDLMALARQIESDNVTMLFLSGGLFRLFVEVSVETLHIPDCVVVSGDFVNPRLFSVAVQAGKAKIFNGLGCTENSAISSLYHIQSAAALSSPVPVGTPLPLVE...
6VHY_1_k12
1
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s48
Q67JH5
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7NED_2_k12
1
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s635
P50743
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4YD0_1_k12
1
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12681829
P37330
[NH0][Branch1][P][CH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][Branch1][C][H][CH2][CH2][NH0][Branch1][C][H][H]
NCCNC(=O)Nc1ccccc1
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AMSLENVAFNVVNKGHFDGQQGEVPVSIINNTVYTKVDGVDVELFENKTTLPVNVAFELWAKRNIKPVPEVKILNNLGVDIAANTVIWDYKRDAPAHISTIGVCSMTDIAKKPTETICAPLTVFFDGRVDGQVDLFRNARNGVLITEGSVKGLQPSVGPKQASLNGVTLIGEAVKTQFNYYKKVDGVVQQLPETYFTQSRNLQEFKPRSQMEIDFLELAMDEFIERYKLEGYAFEHIVYGDFSHSQLGGLHLLIGLAKRFKESPFELEDFIPMDSTVKNYFITDAQTGSSKCVCSVIDLLLDDFVEIIKSQDLSVVSKVV...
5S72_1_k12
0
-4.8
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53245698
Q8TEK3
[NH0][Branch2][Ring1][Branch1][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH2][CH2][C@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][Ring2][Ring1][=Branch2]
C[C@@H](C(=O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
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KIVNIGAVLSTRKHEQMFREAVNQANKRHGSWKIQLQATSVTHKPNAIQMALSVCEDLISSQVYAILVSHTPTPVSYTAGFYRIPVLGLTTRMSIYSDKSIHLSFLRTVPPYSHQSSVWFEMMRVYNWNHIILLVSDDHEGRAAQKRLETLLEERESKAEKVLQFDPGTKNVTALLMEARELEARVIILSASEDDAATVYRAAAMLDMTGSGYVWLVGEREISGNALRYAPDGIIGLQLINGKNESAHISDAVGVVAQAVHELLEKENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYADGVTGRVEFNEDGDRKFAQYS...
4PE5_4_k12
1
-11.9
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753
Q9X0D0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdPwRqVeLeVeTeGpAlLqGaQdIqGnTlDvLlSqLvAvLvRcDvKvFpGnAlDlSrVyLaVySeDyVqVdEdPaGdApKlHaPsLcApGpLdKpGrVyEdKhLdDdClLlDpSlNvGrFvElKvLvVcKvEvFrKvPtTqWeMyYeHyLePdAaIqMeSfVqRvGcEqAvEpPvDvLrArMcDsIpNlVqNrTsTlRvYsAvLlEvLsAcRlKvYrNvIhRqIyFeIyPeSaTaIlAlAqFaGfDqKqCqGaKqTeMqTgKeDpDdTgIdMgNdPhSpTgVsYnGnVvTsKrVvYvTsEqLvLvGqTvWvYcRcQvKp...
MPRVLVTGALGQIGTDLSLALRDKFGADSVLVSDVVEPGAKHPLAGLKGVEKLDCLDSNGFEKLVKEFKPTWMYHLPAIMSVRGEAEPDLAMDINVNTTRYALELARKYNIRIFIPSTIAAFGDKCGKTMTKDDTIMNPSTVYGVTKVYTELLGTWYRQKYGVDFRSVRLPGIISAATLPGGGATDYAIHMYHSALLQKKCVCPVLPYESLPMMYMPDTLNSLVKIMEAPLEKLTRTVYNITGFSFSPSELRFSIERCTDRTIEVEYVEGPAQKIANSWPDSLDDSNARNDWGHQVKYDIDMMSEDMLRQIPILHGLPSL
5K4V_1_k12
0
-2.8
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753
P21633
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4MJ0_1_k12
0
-3.8
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31275
P55345
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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4BE4_2_k12
0
-2.9
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s494
Q7ATH7
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][O][=OH0][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]
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CN2
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4DTB_1_k12
1
-7.4
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s588
Q8JUX6
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5SJ3_2_k12
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s679
J7HBH4
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6H3K_1_k12
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Q9DCX8
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3TNZ_4_k12
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46936292
Q8CM25
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8F4E_4_k12
1
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8172
Q186A6
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
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4H3D_3_k12
0
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174
P04578
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2NY2_3_k12
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s105
P15273
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CCS(O)(O)Oc1ccccc1
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3BLT_1_k12
0
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