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
s1004
Q57564
[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][SH0][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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TLVKDILSKPPITAHSNISIMEAAKILIKHNINHLPIVDEHGKLVGIITSWDIAKALAQNKKTIEEIMTRNVITAHEDEPVDHVAIKMSKYNISGVPVVDDYRRVVGIVTSEDISRLFG
3KPD_2_k12
2
-6.9
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s954
P09417
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][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][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=C...
NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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EARRVLVYGGRGALGSRCVQAFRARNWWVASVDVVENEEASASIIVKMTDSFTEQADQVTAEVGKLLGEEKVDAILCVAGGWAGGNAKSKSLFKNCDLMWKQSIWTSTISSHLATKHLKEGGLLTLAGAKAALDGTPGMIGYGMAKGAVHQLCQSLAGKNSGMPPGAAAIAVLPVTLDTPMNRKSMPEADFSSWTPLEFLVETFHDWITGKNRPSSGSLIQVVTTEGRTELTPAYF
1HDR_1_k12
1
-9.3
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174
P03069
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TYDALRRQLIPSFDLLYGSAVSVVAMSVPATARILDLGAGTGLLGAALRERLPDAELLLQDRSQAMLEQARQRFADDDQVAIRVADHLDELPAGPFDAVVSALSIHALEHQDKQDLFTRIRKILRPGGIFVNVEQVLAPTSELEKMYDRQHEAHVLASDTPAEEWAAGRERMKHDIPIDVETQIQWLRDAGFTTADCLAKDWRFATYAGWNGS
9FCQ_1_k12
0
-2.3
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92328358
P30291
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1BZL_2_k12
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6503
P11838
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NC(CO)(CO)CO
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6VS7_1_k12
0
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s412
Q91WR5
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MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFL...
2P5N_1_k12
1
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79015
P17293
[CH2][Branch1][C][OH1][OH0][H]
OCO
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7FX4_1_k12
0
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s542
P14779
[CH0][=Branch1][C][=OH0][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH3]
CC=CCCCCCCCC(=O)OC[C@H](O)CO
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7ZBC_1_k12
2
-5.9
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6503
P90551
[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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6DC1_4_k12
0
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753
P15888
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
NdAvMvTlIlVvQvAlAvQfSqRaYdSaTfKqAaFaDaAlSvRfKaLdPdEvEvKvVvAvAvVlKvEvLqIlRvMpSaAdSaSvVlNsSlQsPqWkHdFkIdVkAdSqSdElEvGsKlAvRqIqAlKvAqTqQdGdGvFnAvFsNcEnRnKlIsLnDrAfSrHiVkViVfFiCkAgKfTqAaIdDdEdAvYsLlLvDvLvLlEvSvEcDvKvDvGvRvFdApDdVpEvAvKsNvGvMsHsAvGvRvSvFvFvVrNvMcHcRcFpDvLvKvDpAnHrHvWrMrEvKvQrVsYvLsNsVvGvTsLsLsLsGvAcSsAsMvEv...
NAMTIVQAAQSRYSTKAFDASRKLPEEKVAAVKELIRMSASSVNSQPWHFIVASSEEGKARIAKATQGGFAFNERKILDASHVVVFCAKTAIDEAYLLDLLESEDKDGRFADVEAKNGMHAGRSFFVNMHRFDLKDAHHWMEKQVYLNVGTLLLGASAMEIDAVPIEGFDAKVLDEEFGLREKGFTSVVIVPLGYHSEDDFNAKLPKSRWSAETVFTEI
6CZP_1_k12
0
-3.4
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753
O48661
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdFaTaAdQqQaHdVwYdDqIqNlGnVdKtVfGfGgQwPaGlEqYaPaTaVeLeIeGaSeIdFlYpRvGpHrKvIqVaSpDdGlQaKqGqIdFgDpKlDvAvAvKlAvLlLqDvQvElAvEvLlScAlEqTlGvNhPhFyIaIyDeVyLeGgEpSaVlEnAnLlTlKvYsVvEvFsIcLlEvNrTdTsAaPaFyLeLsDdSyIpSdPlDcVsRsVlGsAnLlKvNvLvGfKaDdPpEsIcQqKrRrLyIeYyNeSaIqEeEpHpYdTdEpEsEsLlAqAsIlKlErAnGvLhKaThAyVeIqLeAlFdSdKpKcAqLlKa...
KFTAQQHVYDINGVKVGGQPGEYPTVLIGSIFYRGHKIVSDGQKGIFDKDAAKALLDQEAELSAETGNPFIIDVLGESVEALTKYVEFILENTTAPFLLDSISPDVRVGALKNLGKDPEIQKRLIYNSIEEHYTEEELAAIKEAGLKTAVILAFSKKALKPNARIDLLQGKDDKEGLIAAAKRAGIEQFLVDPGVLDVASNSWTTEAINVVKEQFGYPGGCAPSNAVYLWKKMRSKGTPFFEVAGAAVFTYPITQGADFILYGPMMNAPWVYRAIATTDAMIAYNNKLTGVKMGTTEHPLLKIF
6SJK_1_k12
0
-2.9
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s114
P60517
[NH0][Branch1][N][C@@H1][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][Branch2][Ring1][Ring2][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][Ring1][=N][=CH0][CH1][Ring2][Ring1][#Branch2][NH0][Branch1][C][H][CH2][NH0][Branc...
CN1CCC(N2NC(c3ccc(Oc4ccccc4)cc3)=C3C(N)NCNC32)CC1
SdMqEqRaIdEpGqAdSwVdGaRdCdAdAdSdPpYaLwRaPkLdTkLdHwYdRaQdNpGrArQtKdSiWaDiFaMtKeTdHfDaSkVeTfVeLwLeFqNaSpSqRqRqSwLiVkLkVkKkQgFfRdPvAvVqYqAvGvEvVlEcRvRvFpPpGpSqLpApApVrDcPtRgEgLrQvPvAgLdPgGsSvAsGrViTaViEeLtCqAmGdLgVpDdQdPpGpLdSdLnElErVrAnCqKvEsAcWcEqEaCvGqYfHhLdAdPsSvDqLkRdRwVdAdTkYdWaSdGpVvGrLhTyGgSyRiQyTtMyFiYyTgEyVdTyDp...
SMERIEGASVGRCAASPYLRPLTLHYRQNGAQKSWDFMKTHDSVTVLLFNSSRRSLVLVKQFRPAVYAGEVERRFPGSLAAVDPRELQPALPGSAGVTVELCAGLVDQPGLSLEEVACKEAWEECGYHLAPSDLRRVATYWSGVGLTGSRQTMFYTEVTDAQRSGPGGGLLIEVVHLPLEGAQAFADDPDIPKTLGVIFGVSWFLSQVAPNLMERIEGASVGRCAASPYLRPLTLHYRQNGAQKSWDFMKTHDSVTVLLFNSSRRSLVLVKQFRPAVYAGEVERRFPGSLAAVDQDGPRELQPALPGSAGVTVELCAGLV...
8OTV_1_k12
1
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444205
O75369
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3HI1_1_k12
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8172
O32164
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
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Q4R6D9
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1Y5I_2_k12
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8200
Q9K9B2
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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SELNTKIVNRGKEFFGSQFKIQMFRFVDVFPSLTTSKLLTEHIREYFGNEQDMPAFMSTGAKVAGMLGSFGGAVLNKVLTSNIEEMARQFIVGETTKEAVKNLEKLRKDGFAAVVDVLGEATLSEEEAEVYTNTYLELLEALKKEQGSWKGLPGKGGDPGLDWGHAPKVNIAVKPTALFCLANPQDFEGSVVAILDRMRRIFKKVMELNGFLCIDMESYRHKEIILEVFRRLKLEYRDYPHLGIVLQAYLKDNDKDLDDLLAWAKEHKVQISVRLVKGAYWDYETVKAKQNDWEVPVWTIKAESDAAYERQARKILENHQ...
4NMC_2_k12
0
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753
P31224
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6ZO7_7_k12
0
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448748
P14769
[C@H1][Branch1][#Branch2][CH2][N@+1][Branch1][C][H][Branch1][C][H][H][CH2][CH2][CH2][CH2][CH2][Ring1][O]
[NH3+]CC1CCCCC1
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1TNG_1_k12
0
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81462
Q5R5H1
[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
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8UFT_3_k12
0
-3.4
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64689
P29474
[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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4WJV_1_k12
2
-5.7
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s637
Q08210
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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)NCN[C@H]43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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LKAPVVVLGAGLASVSFVAELRQAGYQGLITVVGDEAERPYDRPPLSKDFMAHGDAEKIRLDCKRAPEVEWLLGVTAQSFDPQAHTVALSDGRTLPYGTLVLATGAAPRALPTLQGATMPVHTLRTLEDARRIQAGLRPQSRLLIVGGGVIGLELAATARTAGVHVSLVETQPRLMSRAAPATLADFVARYHAAQGVDLRFERSVTGSVDGVVLLDDGTRIAADMVVVGIGVLANDALARAAGLACDDGIFVDAYGRTTCPDVYALGDVTRQRNPLSGRFERIETWSNAQNQGIAVARHLVDPTAPGYAELPWYWSDQGA...
2GR2_2_k12
1
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31291
P12821
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC=O
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8A0V_2_k12
2
-5.7
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s576
P79880
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OC(=O)CCCCCC(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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5FM0_1_k12
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62551
Q8NJT4
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OCCOCCOCCOCCOCCO
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4NB7_3_k12
0
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8117
P84751
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5L9D_2_k12
0
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753
P00720
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6AZZ_2_k12
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137348625
P00877
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7CCZ_1_k12
1
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174
P02754
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DXT_1_k12
0
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174
Q9Y233
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5AC5_3_k12
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P69907
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5D2H_1_k12
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8172
Q9I6R6
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7SQN_4_k12
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15906
P11181
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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SKSTAEIRQAFLDFFHSKGHQVVASSSLVPHNDPTLLFTNAGMNQFKDVFLGLDKRNYSRATTSQRCVRAGGKHNDLENVGYTARHHTFFEMLGNFSFGDYFKLDAILFAWLLLTSEKWFALPKERLWVTVYESDDEAYEIWEKEVGIPRERIIRIGDNKGAPYASDNFWQMGDTGPCGPCTEIFYDHGDHIWGGPPGSPEEDGDRYIEIWNIVFMQFNRQADGTMEPLPKPSVDTGMGLERIAAVLQHVNSNYDIDLFRTLIQAVAKVTGATDLSNKSLRVIADHIRSCAFLIADGVMPSNENRGYVLRRIIRRAVRHG...
3HXY_2_k12
0
-2.5
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s522
P12821
[C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H][NH0][Branch1][C][H][CH2][Ring1][S][C@H1][Branch1][Ring1][OH0...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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AMIVKEVYETAEKIKSMEIRGAGRIARAAAQALMIQAEKSKAKEPEELWNELKVASKILYNTRPTAVSLPNALRYVMHRVKAAYLGGADLETLRFTAINSAKEFIYNSEKAIERIGEIGAKRIEDGDIIMTHSHSKAAISVMKKAFEQGKNIKVIVTETRPKWQGKITAKELASYGIPVIYIVDSAARHYMKMTDKVVMGADSITANGAVINKIGTSLIALTAKEHRVWVMIAAETYKFHPATMLGQLVEIEMRDPTEVIPEEELRTWPKNIEVWNPAFDVTPPEYIDVIITERGIIPPYAAIDILKEEFGWALKYKEPW...
5YG9_3_k12
2
-6
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s44
Q5DRA9
[CH1][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Ring1][S][CH2][CH2][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1]
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7OPR_2_k12
2
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12542
P55176
[NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][FH0][Branch1][C][H][H]
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4IZT_2_k12
0
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11005
A0R618
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7WUA_1_k12
2
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753
P49077
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdTaRfReAeEeVeAeGaGlGaFlAlGrLlTlAlAlIlAlLlKlQvNvGrWhDqVyReLyHeEaKqSaSqEdLqRaAdFdGqAwGkIaYkLaWwHqNlGlLlRlVsLcEvGsLsGvAlLnDvDqVlLvQvGqSfHaTdPfPpTwYaEwTeWdMeHlNnKhStVqSdKtEhTdFlNlGvLtPgWmRiImMaTtRrSrHsLvHsDvAsLsVvNvRsAsRvAvLsGpVhDhIySdVyNsSwEhAwVqAeAdDdPlVqGaRwLtTaLtQpTvGgEdViLdEgAgDlLaIyVeGqAaDhGaVpGvSgKnVhRdDvSnIvGdFfKd...
KTRRAEVAGGGFAGLTAAIALKQNGWDVRLHEKSSELRAFGAGIYLWHNGLRVLEGLGALDDVLQGSHTPPTYETWMHNKSVSKETFNGLPWRIMTRSHLHDALVNRARALGVDISVNSEAVAADPVGRLTLQTGEVLEADLIVGADGVGSKVRDSIGFKQDRWVSKDGLIRLIVPRMKKELGHGEWDNTIDMWNFWPRVQRILYSPCNENELYLGLMAPAADPRGSSVPIDLEVWVEMFPFLEPCLIEAAKLKTARYDKYETTKLDSWTRGKVALVGDAAHAMAPALAQGAGCAMVNAFSLSQDLEEGSSVEDALVAWE...
3ALM_1_k12
0
-2.9
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8172
P32882
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
MdRaEaIaVaHeIeQaAkGdQdCqGsNlQvIlGvAlKlFlWcEvVfIlScDvEvHlGqIqDaPlTqGqSdYrHdGdDdSdDpLqQsLpEpRqIlNrVrYaYwNdEqAdTpGpNrKgYtVaPgRsAyIaLyVeDfLqEdPqGvTsMlDvSvVcRcSpGdPrFnGnQsIrFhRdPvDlNsFyVfFyGhQhShGhAqGaNqNfWlAlKcGqHaYpTnEsGvAvEvLrVvDvSsVnLvDvVsVvRvKvEsSvEvSvCdDpCdLyQqGyFyQeLyTeHaSeLqGqGgGhTnGrSqGnMnGvTlLnLnIlSvKvIcRcEvEvYcPv...
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMMAACDPRHGRYLTVAAIFRGR...
9F07_1_k12
0
-3
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5237
P11838
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][FH0][OH0][H]
O=C(O)CF
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LADLFPGFGSEWINTSSGRIFARVGGDGPPLLLLHGFPQTHVMWHRVAPKLAERFKVIVADLPGYGWSDMPESDEQHTPYTKRAMAKQLIEAMEQLGHVHFALAGHNRGARVSYRLALDSPGRLSKLAVLDILPTYEYWQRMNRAYALKIYHWSFLAQPAPLPENLLGGDPDFYVKAKLASWTRAGDLSAFDPRAVEHYRIAFADPMRRHVMCEDYRAGAYADFEHDKIDVEAGNKIPVPMLALWGASGIASAATPLDVWRKWASDVQGAPIESGHFLPEEAPDQTAEALVRFFSA
3R3V_1_k12
0
-4.3
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753
P32372
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SMSLQVNLLNNTFANPFMNAAGVMCTTTEELVAMTESASGSLVSKSCTPALREGNPTPRYQALPLGSINSMGLPNNGFDFYLAYAAEQHDYGKKPLFLSMSGLSMRENVEMCKRLAAVATEKGVILELNLSCPNVPGKPQVAYDFDAMRQCLTAVSEVYPHSFGVKMPPYFDFAHFDAAAEILNEFPKVQFITCINSIGNGLVIDAETESVVIKPKQGFGGLGGRYVLPTALANINAFYRRCPGKLIFGCGGVYTGEDAFLHVLAGASMVQVGTALQEEGPSIFERLTSELLGVMAKKRYQTLDEFRGKVRTLSMSLQVN...
4EF9_1_k12
0
-3
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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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MLYIFDLGNVIVDIDFNRVLGAWSDLTRIPLASLKKSFHMGEAFHQHERGEISDEAFAEALCHEMALPLSYEQFSHGWQAVFVALRPEVIAIMHKLREQGHRVVVLSNTNRLHTTFWPEEYPEIRDAADHIYLSQDLGMRKPEARIYQHVLQAEGFSPSDTVFFDDNADNIEGANQLGITSILVKDKTTIPDYFAKVLC
8PNE_1_k12
0
-3
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s555
P16092
[CH1][=CH0][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH1][=CH0][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][#C][CH2][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][=Branch2][Ring1][Ring1][=CH1][CH0][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][=CH1][Ring1][#C][CH2][CH0...
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SSVQTAATSWGTVPSIRVYTANNGKITERCWNGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTATN
8Q6C_2_k12
2
-5.6
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5287703
P14489
[CH1][=CH0][Branch1][#Branch1][NH0][CH2][C@H1][Ring1][Ring1][CH3][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Branch1][CH0][Ring1][O][=OH0][NH0][Branch1][C][CH3][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Ring1][=C][CH2][OH0][H]
C[C@@H]1CN1C1=CC(=O)c2c(c(CO)c(-c3ccccc3)n2C)C1=O
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1H69_1_k12
1
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s585
P15121
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O=C(O)C[C@@H]1NN(CC2Nc3cc(C(F)(F)F)ccc3S2)C(=O)c2ccccc21
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2HV5_2_k12
1
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679
P0C0Y9
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5RY3_1_k12
0
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8134
Q939D2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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5C7T_4_k12
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8117
P49618
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8B5D_3_k12
0
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57224321
Q9HD34
[OH0][Branch1][#Branch1][CH2][CH2][OH0][CH2][CH1][=OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCC=O
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DLTNCDREPIHIPGYIQPHGCLIACDNAMRMVLRHSENCGELLGLEGDLNGRTAEDVLGKRLVHDLRNALTTTRPAMLPAMETSDGRSFDISLHRYKSTTIIEFEPSGTARKMVDRIREADSVESLISRTTRLVKATLGYDRVLIYRFEEDGAGKVVSEAKQPELESFLGQYFPASDIPQQARALYLKNTLRIISDASGTPIPVLPAVDVSGEPLDLSYAHLRNFSPIHCEYLRNMGVAASMSISVIVDDALWGLIVCHHCSPRVLSMPVRIAAAMFGEFFSMFLQVLKQKRRLDTINHAHAALDRFLRLAAHRANLEEL...
6G20_2_k12
0
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90655273
P06276
[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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2E8I_2_k12
0
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9347
P0C0Y9
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COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O
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1KBY_4_k12
1
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s572
P27809
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5G43_1_k12
2
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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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6MIY_4_k12
0
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753
A0Q5Y3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2AX3_1_k12
0
-3.9
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174
P38489
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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446996
O28440
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5E34_2_k12
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Q16539
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174
Q09472
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdQaNpPpNlClNdIaMeIeFdHePaTaKvEvErFlNqDdFvDvKvYvIvAvYvMcEvSvQnGvAnHqRqAnGqLkAyKkIyIfPyPhKpEvWaKdAqRdEdTdYpDpNpIqSqEaIaLkIlAqTwPkLwQwQwVaAwSdGdRdAlGfVkFiTwQtYdHtKdKtKdKhAmMdTtVnGvEvYlRqHvLvAlNpSdKpKqYhQaTfPdPdHaQdNdFvEvDrLsElRvKvYlWsKvNcRlInYvNgStPfIiYkGsAwDfIaSfGdSaLdFgDdEpNpTrKnQgWpNgLqGqHpLdGdTaIqQqDvLqLcEcKvEqCpGvVd...
AQNPNCNIMIFHPTKEEFNDFDKYIAYMESQGAHRAGLAKIIPPKEWKARETYDNISEILIATPLQQVASGRAGVFTQYHKKKKAMTVGEYRHLANSKKYQTPPHQNFEDLERKYWKNRIYNSPIYGADISGSLFDENTKQWNLGHLGTIQDLLEKECGVVIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHLGEPKTWYVVPPEHGQRLERLARELFPGSSRGCGAFLRHKVALISPTVLKENGIPFNRITQEAGEFMVTFPYGYHAGFNHGFNCAEAINFATPRWIDYGKMASQCSCGEARVTFSMDAFVRILQP...
5PNH_1_k12
0
-3.4
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679
P30291
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLaNpPhNdYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQqArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RL3_2_k12
0
-1.7
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174
Q9X4Q8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdLaPdVdPdGdPpDvAlLlAvQlSlEvAvLlAlAvSvLvRqAvEvIcAvSvAvGvGfWwIdPfFqSlRvYvMlEcRsVlLqYpApPaGcMqGhYqYpSrGvDpFlVaTdAcPlEvLlSlPqLlFvAlQlTlLvAlRqPlVqAvQvAlLcDvAqSqGvTaRaReVeMeEeFeGpAcGaTlGqKsLnAvAlGnLnLqTvAnLnAvAvLvGvVhEhLhDqEaYyAeIyVeDdLqSnGvErLrRvAvRsQnRlEvTcLcGcAvQrApPnGpLsAsAvRrVyRdWyLdDnAdLdPdEqRaFdEaGgVeVyVeGyNeEsVpLlDf...
SLPVPGPDALAQSEALAASLRAEIASAGGWIPFSRYMERVLYAPGMGYYSGDFVTAPELSPLFAQTLARPVAQALDASGTRRVMEFGAGTGKLAAGLLTALAALGVELDEYAIVDLSGELRARQRETLGAQAPGLAARVRWLDALPERFEGVVVGNEVLDAMPVRLVAKQARGWCERGVSIDDAGAFVFADRPFARAEEAARLAGIDADEGYVTETHDAAVAFVRTVCAMLARGAAFFIDYGFPSHEYYHRQRAQGTLMCHYRHRAHGDPFVYPGLQDITAHVEFSAIHEAGVGAGADLLGYTSQARFLLNAGITDVLAE...
4F3N_1_k12
0
-3.4
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174
P00396
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4XJ4_1_k12
0
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s568
O31815
[CH0][Branch2][Ring1][C][CH0][=CH1][NH0][Branch1][C][H][CH1][CH0][Ring1][=Branch1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][=CH1][NH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][NH0][Ring2][Ring1][Branch2][H]
C1=CNC2NC=C(C3=CN(Cc4ccccc4)NN3)C2=C1
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3RCJ_1_k12
1
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8117
Q96PH1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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EVQLLESGGGLVQPGGSLRLSCAASGLTVRSNYMNWVRQAPGKGLEWVSLIYSGGSTFYADSVKGRFTISRHDSKNTLYLQMNSLRAEDTAVYYCARDLVVYGMDVWGQGTTVTVSSASTKGPSVFPLAPSSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDIQMTQSPGTLSLSPGERATLSCRASQSVSSSSLAWYQQKHGQAPRLLIYGTSSRATGIPDRFSGSGSGTDFTLTISGLEPEDFAVYYCQQYGSSPLFGGGTKVE...
7PS1_3_k12
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174
Q9TTE5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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s505
P08799
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1H47_2_k12
2
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79015
Q8BHN3
[CH2][Branch1][C][OH1][OH0][H]
OCO
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5HJO_3_k12
0
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867
C0HK20
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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6O07_3_k12
0
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2093
P03366
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CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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5FAZ_1_k12
1
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753
P22906
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdLaKlPaNqVeAeIeIeVaAeAaLeKpPdAqLgGfIaGdYaKpGlKdMgPlWdRdLdRpKvEvIvRvYvFvKlDlVlTqTfRdTdTdKdPpNqTaRgNaAeVeIeMeGeRvKsTvWvEvSvIpPdQvKvFcRpPpLpPpDnRhLaNyIeIyLaSdRpSpYdEpNwEdIdIpDdDpNrIyItHyAhShSdIpErSvSnLcNvLvVdSdDrVhEhRyVyFyIyIhGdGdAqEvIvYqNqEvLcIlNpNpSvLsVhSfHkLyLwIyTkEyIkEyHaPpScPpEvSpIgErMgDdTgFhLhKpFhPpLcEvSqWkTdKkQdPd...
MLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSLNLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLKFPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRKMLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSLNLVSDVERVFIIGGAEIYNELINNSLVS...
3QLR_1_k12
0
-3.3
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s17
P05311
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
TdKfPdLaDaGqIaNeVeLeDqFaTeHaVqQfAfGrPlAlClTvQvMqMsGlFlLrGhAyNaVaIeKyIeEaRaRpGpScGgDhMvTqRqGpQpLpQaDpKdPpNpVgDgSrLpYsFvTwMqFsNfCwNsKyRaSaIaEyLfDdMlKqTdPpEvGrKvEvLvLvElQlMsIlKlKsAhDqVeMyVeEyNeFdGfPpGcAvLcDvRvMsGvFdTdWvEvYvIsQcEvLsNpPqRrVyIaLyAeSyVeKfGqYdAdEdGvHdApNvErHrLdKdVdYdEqNvVnAlQcCvSlGqGcAnAqAqTaTaGaFdWqDqGdPgPrTd...
TKPLDGINVLDFTHVQAGPACTQMMGFLGANVIKIERRGSGDMTRGQLQDKPNVDSLYFTMFNCNKRSIELDMKTPEGKELLEQMIKKADVMVENFGPGALDRMGFTWEYIQELNPRVILASVKGYAEGHANEHLKVYENVAQCSGGAAATTGFWDGPPTVSGAALGDSNSGMHLMIGILAALEIRHKTGRGQKVAVAMQDAVLNLVRIKLRDQQRLERTGILAEYPQAQPNFAFDRDGNPLSFDNITSVPRGGNAGGGGQPGWMLKCKGWETDADSYVYFTIAANMWPQICDMIDKPEWKDDPAYNTFEGRVDKLMDIF...
2VJQ_1_k12
2
-5.5
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s514
Q9ZWC8
[CH0][Branch1][C][CH3][=CH0][Branch1][Ring1][OH0][H][NH0][Branch1][Ring2][CH2][CH1][=OH0][C@H1][Branch1][#Branch2][C@H1][Branch1][C][CH3][NH0][Branch1][C][H][H][NH0][Ring1][S][H]
CC1=C(O)N(CC=O)[C@H]([C@H](C)N)N1
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PVSVDGETLTVEAVRRVAEERATVDVPAESIAKAQKSREIFEGIAEQNIPIYGVTTGYGEMIYMQVDKSKEVELQTNLVRSHSAGVGPLFAEDEARAIVAARLNTLAKGHSAVRPIILERLAQYLNEGITPAIPEIGSLGDLAPLSHVASTLIGEGYVLRDGRPVETAQVLAERGIEPLELRFKEGLALINGTSGMTGLGSLVVGRALEQAQQAEIVTALLIEAVRGSTSPFLAEGHDIARPHEGQIDTAANMRALMRGSGLTVEHADLRRELQKDKEAGKDVQRSEIYLQKAYSLRAIPQVVGAVRDTLYHARHKLRIE...
2QVE_2_k12
0
-4.9
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5288845
O76074
[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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2EJL_2_k12
0
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s437
Q92974
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CC1=CC(CN2NC(C)=CCC2=O)ON1
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AIRKKLVIVGDGACGKTCLLIVFSKDQFPEVYVPTVFENYVADIEVDGKQVELALWDTAGQEDYDRLRPLSYPDTDVILMCFSIDSPDSLENIPEKWTPEVKHFCPNVPIILVGNKKDLRNDEHTRRELAKMKQEPVKPEEGRDMANRIGAFGYMECSAKTKDGVREVFEMATRAALQA
7G82_3_k12
0
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445184
P22832
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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1DOG_2_k12
0
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P00918
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4NPO_2_k12
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7809
P00720
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Cc1ccc(C)cc1
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225L_2_k12
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Q3YY33
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1TSN_2_k12
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174
P02911
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5OWF_1_k12
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444205
P07339
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6QBG_3_k12
0
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753
906392
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4HZN_2_k12
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444205
Q3YX23
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8COZ_1_k12
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s17
P09147
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OCCN1CCN(CCS(O)(O)O)CC1
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5H0U_2_k12
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439709
O55071
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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5E58_5_k12
2
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s334
P29274
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CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)N[C@@H]2NC=CS2)cc1F
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5OLV_3_k12
1
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24139
P0A6I8
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CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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4YEJ_5_k12
2
-5.5
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s704
P26951
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5C8R_2_k12
2
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767
P21836
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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1J07_5_k12
0
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1560015
P30616
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H]
CC(=O)N[C@H](CCC(=O)O)C(=O)O
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2V5H_1_k12
2
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5288845
P29274
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3AIN_1_k12
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8742
P56119
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3PHH_1_k12
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444205
Q83A83
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4P4J_1_k12
0
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s779
P06493
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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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TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRKKLVPR
6PR6_1_k12
1
-11.8
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s888
Q9Y233
[CH1][Branch1][Branch2][NH0][CH2][CH2][CH2][CH2][Ring1][Branch1][NH0][Branch1][C][H][CH1][Branch2][Ring1][Ring2][CH1][=CH1][CH0][=CH1][CH1][=CH0][CH1][Branch1][Branch1][NH0][Ring1][=Branch1][H][CH1][=CH1][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][Ring2][Ring1][O]
CC1=CC(N2CCCC2)NC(C=CC2=CC=C3C=CC=CC3N2)N1
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
5SG9_1_k12
1
-10.2
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753
P29473
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4UH7_1_k12
0
-4.1
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64960
P51570
[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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5T7N_2_k12
0
-3.5
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174
Q9Y5Y6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AQSVTQLGSHVSVSEGALVLLRCNYSSSVPPYLFWYVQYPNQGLQLLLKYTSAATLVKGINGFEAEFKKSETSFHLTKPSAHMSDAAEYFCAVSEQDDKIIFGKGTRLHILPNIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQSKDSDVYITDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTFFPSADVTQTPRNRITKTGKRIMLECSQTKGHDRMYWYRQDPGLGLRLIYYSFDVKDINKGEISDGYSVSRQAQAKFSLSLESAIPNQTALYFCATSDESYGYTFGSGTRLTVVEDLNKVSP...
6FUM_2_k12
0
-2.7
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753
P33038
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4EII_3_k12
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176
Q86Y01
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2PUV_2_k12
0
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134613168
O13440
[CH1][=CH1][CH0][Branch2][Ring1][=N][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][H][=CH1][CH0][Branch2][Ring1][=C][NH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1]...
CNC(=O)CCOCCOCCOCCNC(=O)c1cccc(NC(=O)COc2ccccc2P(=O)(O)O)c1
MdDdKlNvEvLlVvQvKqAlKvLvAcEvQvAvEvRnYlDvDsMnAlAvCsMlKlSvVsTlEvQvGqAaEaLdSdNpEsEsRvNvLsLnSvVvAsYlKcNvVqVlGvAvRlRlSvSvWlRvVvVlSvSvIvElQvKpTdEpKpKvQnQvMvAsRvEvYvRsEvKvIsElTvEsLnRvDvIsClNvDsVlLlSvLsLlEvKpFhLqIcPvNnApSpQdAlElSsKnVlFqYsLlKlMvKqGlDvYsYlRvYsLvAlEvVvAdAdGdDpDvKnKvGvIsVlDvQsSsQlQvAsYlQvEvAsFqEvIsScKvKvEpMpQqPlTq...
MDKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKTEKKQQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDEESYKDSTLIMQLLRDNLTLWTS
6FN9_1_k12
1
-7.1
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