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
446875
P29736
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
O[C@H]1[C@H](O)COC[C@@H]1O
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EDGYDMWLRYQPIADQTLLKTYQKQIRHLHVAGDSPTINAAAAELQRGLSGLLNKPIVARDEKLKDYSLVIGTPDNSPLIASLNLGERLQALGAEGYLLEQTRINKRHVVIVAANSDVGVLYGSFHLLRLIQTQHALEKLSLSSAPRLQHRVVNHWDNLNRVVERGYAGLSLWDWGSLPNYLAPRYTDYARINASLGINGTVINNVNADPRVLSDQFLQKIAALADAFRPYGIKMYLSINFNSPRAFGDVDTADPLDPRVQQWWKTRAQKIYSYIPDFGGFLVKADSEGQPGPQGYGRDHAEGANMLAAALKPFGGVVFW...
1GQJ_2_k12
2
-5.7
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s617
Q9UM73
[CH3][CH0][=CH0][Branch1][Ring2][CH2][OH0][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch2]
CC1=C(CO)CNC=C1
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5S1G_1_k12
0
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753
A0A172U6X0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdAdHaSdPdPpGpHdHqSkVdTkGaRcPdSdVpNpGpLpAdLhAiEdYiVdIgYdRdGpEvQpAdYdPcEpYdLdIdTdYdQdIdMdRdPdEd
MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
5NT4_1_k12
0
-3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
444205
P25321
[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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GPHSLRYFVTAVSRPGLGEPRFISVGYVDNTEFVRFDSDAENPRYEPRARWMEQEGPEYWERETQKAKGNEQSFRVDLRTLLGYYNQSKGGSHTIQVISGCEVGSDGRLLRGYQQYAYDGCDYIALNEDLKTWTAADMAALITKHKWEQAGEAERLRAYLEGTCVEWLRRYLKNGNATLLRTDSPKAHVTHHSRPEDKVTLRCWALGFYPADITLTWQLNGEELIQDMELVETRPAGDGTFQKWASVVVPLGKEQYYTCHVYHQGLPEPLTLRW
1FZM_1_k12
0
-3.2
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P03369
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7GAR_1_k12
0
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174
Q6Q783
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RVTARELCENDDLATSLVLDPYLGFRTHKMNVSPVPTLRRQHHLRSALEAFLRQRDLEAAFRALTLGGWMAHYFQSRAPRQEAALKTHIFCYLRAFLPESGFTILPCTRYSMETNGAKIVSTRAWKKNEKLELLVGCIAELREEDEDLLRAGENDFSIMYSAQLWLGPAAFINHDCKPNCKFVPSDGNTACVKVLRDIEPGDEVTCFYG
4AU7_1_k12
0
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445318
P19549
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4YL1_3_k12
0
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s702
P00163
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CC1=C(CCOP(=O)(O)O)SCN1CC1=CNC(C)NC1N
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2TPS_1_k12
1
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s435
P16330
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NC1=C2NCN([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O[P@](=O)(O)S)C2NCN1
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3ZBZ_2_k12
2
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s48
P44742
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4NU6_1_k12
1
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8146
P00749
[OH0][Branch1][=Branch1][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][H]
CCOCCOCCO
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4FUB_4_k12
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s676
P29274
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NC1NC(NCCc2ccc(O)cc2)NC2NC(c3ccco3)NN12
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5K2B_4_k12
1
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753
Q7K4Y6
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OCC(O)CO
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5AQM_1_k12
0
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753
631175
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1YD2_1_k12
0
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s423
P0DTC1
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4X56_1_k12
1
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s69
P04746
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4TQB_1_k12
1
-8
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679
P00720
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4RYO_2_k12
0
-2
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753
P96711
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3TB6_2_k12
0
-3.3
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64960
I1RCD3
[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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SVDLIGINVAGAEFTGGKLPGKHGTHYFFPPEGYFEYWSEQGIHTVRFPLKWERLQPSLNAELDDVYASLVDDMLDQAKENDIKVILDVHNYARYRKKVIGTEDVPVSAYQDLMERIAKRWQGHDALFAYDIMNEPYGSADKLWPAAAQAGIDGVRKYDKKRPLLIEGASWSSAARWPRYADELLKLKDPADNMVFSAHVYIDEDASGSYKKGPGKDFEPMIGVKRVEPFVNWLKEHGKKGHIGEFGIPNDDERWLDAMDKLLAYLNENCIPINYWAAGPSWGNYKLSIEPKDGEKRPQVALLKKYAAKDNCSDFGPAKA...
4M24_1_k12
2
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174
P55201
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5T4V_3_k12
0
-2.1
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s299
P00327
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLGTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
8ECS_1_k12
1
-11
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s59
P0DOX5
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s11
Q2TW47
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5OCM_1_k12
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8117
Q60318
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7YZM_3_k12
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9840259
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7EE5_2_k12
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92332561
O70299
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4KCG_1_k12
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s639
O81395
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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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EKNVSIVVAASVLSSGIGINGQLPWSISEDLKFFSKITNNKCDSNKKNALIMGRKTWDSIGRRPLKNRIIVVISSSLPQDEADPNVVVFRNLEDSIENLMNDDSIENIFVCGGESIYRDALKDNFVDRIYLTRVALEDIEFDTYFPEIPETFLPVYMSQTFCTKNISYDFMIFEKQEKKLKSIDDTVDLLGEIFGIRKMGNRHKFPKEEIYNTPSIRFGREHYEFQYLDLLSRVLENGAYRENRTGISTYSIFGQMMRFDMRESFPLLTTKKVAIRSIFEELIWFIKGDTNGNHLIEKKVYIWSGNGSKEYLERIGLGHR...
4Q0D_4_k12
1
-10.8
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s2
P9WPP7
[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
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TPAHIAMFSIAAHGHVNPSLEVIRELVARGHRVTYAIPPVFADKVAATGARPVLYHSTLPGPDADPEAWGSTLLDNVEPFLNDAIQALPQLADAYADDIPDLVLHDITSYPARVLARRWGVPAVSLSPNLVAWKGYEEEVAEPMWREPRQTERGRAYYARFEAWLKENGITEHPDTFASHPPRSLVLIPKALQPHADRVDEDVYTFVGACQGWQRPAGAEKVVLVSLPAFYRECVRAFGNLPGWHLVLQIPAELGELPDNVEVHDWVPQLAILRQADLFVTHAGAGGSQEGLATATPMIAVPQAVDQFGNADMLQGLGVA...
4M60_1_k12
0
-3.2
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753
P55245
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5Y94_1_k12
0
-3.3
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79192
P01767
[ClH0][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][=Branch2]
Cc1ccc(Cl)cc1O
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPDLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINQVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPDRAKRVITTFRTGTWDAYK
3HT8_1_k12
2
-6.1
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448332
Q8CDM1
[C@][Branch1][C][CH3][Branch1][C][CH3][NH0][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH0][Branch1][Ring2][CH2][SH0][H][=CH1][Ring1][=C]
CC1(C)C=C(CS)C(C)(C)N1O
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSCRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNL
2NTH_1_k12
0
-4.8
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1116191
Q09LY5
[CH0][=Branch1][C][=OH0][CH2][C@H1][Branch2][Ring1][Ring2][CH0][Branch1][S][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][BrH0][=CH1][CH1][=CH1][Ring1][#Branch1][=OH0][CH2][NH0][Ring1][P][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
O=C(Nc1cccc(Br)c1)[C@H]1CC(=O)N(C2CCCCC2)C1
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TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
4TRJ_2_k12
1
-8.5
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753
P80691
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62551
P0ABQ6
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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6WI2_9_k12
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78225655
Q928B5
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CC1(C)NC(N)NC(N)N1c1ccc(Cl)cc1
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3UM8_2_k12
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679
Q9NS75
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
TdLaGaNdTdTkSfSkVfIfLwTdNaYdMpDlTfQdYiYwGtEwIkGfIwGaTvPvPtQdTiFfKtVaVfFaDkTqGqSaSfNaVwWeVfPaSaSpKlCaSdRvLvYqTvAlCnVvYvHgKdLhFdDdApSvDpShSpSfYkKdHdNdGfTqEkLdTwLdRdYdSpTqGgTiVwSiGaFgLkSiQwDtIwImTdVgGgGnIdTtVfTiQfMiFhGgEhVtTrEdMdPhAvLgPvFsMvLvAdEpFtDgGiVyVqGhMpGfFqIlElQrAhItGvRsVgThPgIvFlDnNrIvIvSvQvGnVhLaKnEaDsVkFkSwFkYa...
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFY...
4RZ1_3_k12
0
-2
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753
Q9TVW2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKTSDFVKYLQRMIAITDTGLTFTKDPFDRERYEDLRSLLSEMLNQASDLDSEEVAEVLKPTSAYATPLMDVRAWIVEDEKICLVRGQGEDSWALPGGFGEVGYSPTENILKEIEEETGFKAKVERLLAVFDTNRFQLQSKQYTKFVFGCKLLDGQFQENQEIADLQFFAIDQLPNLSEKRITKEQIELLWQVYQGHRGQYLDMKTSDFVKYLQRMIAITDTGLTFTKDPFDRERYEDLRSLLSEMLNQASDLDSEEVAEVLKPTSAYATPLMDVRAWIVEDEKICLVRGQGEDSWALPGGFGEVGYSPTENILKEIEEE...
4HFQ_3_k12
0
-3
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s611
P00520
[CH0][Branch2][Ring1][=C][NH0][Branch1][C][H][C@H1][NH0][Branch1][C][H][CH1][Branch1][N][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][NH0][Ring1][=C][H][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][Branch2][Ring1][S][NH0][Branch2][Ring1][O][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][...
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1N[C@@H]1NC=CC(C2=CC=CNC2)N1
AdMdDdPvSpSpPpNpYdDdKpWqEaMdEdRcTvDqIkTdMwKdHdKcLpGpGnGqQqYlGpEqVkYtEfGiVaWrKnKvYvSrLaTtVkAiVkKhTwLdTpMpEpVvEvEvFvLvKvEvAlAvVvMlKvEvIdKdHdPqNqLaVfQhLfLrGhVwChTpRpEdPpPrFiYiItIiTtEhFdMaTpYaGfNfLqLqDvYcLlRqEpCdNdRcQvEvVcSdAvVlVvLlLlYvMlAlTlQsIvSlSrAvMlElYvLcEvKvKvNqFdIfHlRqDaLwAaAsRnNqCwLgVaGhEpNpHrLrViKhVgAhDhFsGvLnSqRv...
AMDPSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQ
3MS9_1_k12
1
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311
P11309
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753
P09874
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2WIW_2_k12
0
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92824
Q9MAH0
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8QTM_2_k12
2
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174
Q8NB78
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7TRO_3_k12
0
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679
P21589
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7PD9_2_k12
0
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8117
Q9EY50
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6MM8_1_k12
0
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NIDKGIFPKAFCKIIPDILGGDPEYCNIMHADGAGTKSSLAYMYWKETGDLSVWKGIAQDALIMNIDDLLCVGAVDNILVSSTIGRNKLLVPGEVISAIINGTDELLAELREMGVGCYATGGETADVGDLVRTIIVDSTVTCRMKRSDVIDNKNIQGGDVIVGLASSGQATYEKEYNGGMGSNGLTSARHDVFSKYLAKKYPESYDAAVPKELVYSGGLKLTDKIEELGIDAGKMVLSPTRTYAPVIKVLLDKLRSQIHGMVHCSGGAQTKVMHFVENKRVTKDNLFPIPPLFRTIQEQSGTDWSEMYKVFNMGHRMEIY...
3MDO_5_k12
0
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s76
P15559
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8OK0_3_k12
1
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s607
P02945
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CC=CCC=CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC=CCCC=CCC)CO[P@@](=O)(O)OCCN
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5C2T_2_k12
1
-7.9
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s825
P00388
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4Y9U_3_k12
1
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3776
P60175
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
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7UXV_2_k12
0
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1014
Q6DAJ6
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C[N+](C)(C)CCOP(=O)(O)O
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3ZX7_1_k12
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4FWM_2_k12
1
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284
P25321
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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GPLGSMNRVEAARNVHIVGSGDTTVVLGHGFGTDQSVWKHLVPYLVDSYRVLLYDNMGAGSTNPEYFHFERYSTLQGYAHDLLVILHEFNIRSCIFVGHSLSAMTGAIASIIRPDLFQKIVMLSASPRFLNTADYLGGFEPADVEQLAGAIEANYKSWVSGFAPMVVGGDMDSVAVQEFSRTLFNMRPDIARSVFRTIFTSDLRDYLGRVTVPCHIIQSSRDMAVPVSVAGYIHNRVGGRSVVEVMNTEGHLPQLSAPEVAIPVLLRHIKNDID
5DNW_1_k12
0
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s606
P9WN39
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CN1c2c(n(C)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)NC1N1CCOCC1
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2WGS_1_k12
1
-10.1
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7410
Q9Y9L0
[CH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch2]
CC(=O)c1ccccc1
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PGSIPLIGERFPEMEVTTDHGVIKLPDHYVSQGKWFVLFSHPADFTPVSTTEFVSFARRYEDFQRLGVDLIGLSVDSVCSHIKWKEWIERHIGVRIPFPIIADPQGTVARRLGLLHAESATHTVRGVFIVDARGVIRTMLYYPMELGRLVDEILRIVKALKLGDSLKRAVPADWPNNEIIGEGLIVPPPTTEDQARARMESGQYRSLDWWFSWDTPASRDDVEEARRYLRRAAEKPAKLLYEEAPGSIPLIGERFPEMEVTTDHGVIKLPDHYVSQGKWFVLFSHPADFTPVSTTEFVSFARRYEDFQRLGVDLIGLSVD...
7C89_2_k12
2
-5.2
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284
Q07889
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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6V9O_2_k12
0
-2.6
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996
P25321
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
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6Z44_2_k12
0
-4.7
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s742
P31224
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6ZOD_5_k12
0
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446875
P00798
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
O[C@H]1[C@H](O)COC[C@@H]1O
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1PPL_1_k12
0
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8200
Q2G0X7
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
GdSdHdMdTdYaPqTkNdLkEdIkIaGfGaQdGdGaSaSkFdSdFqTfGcElNaNpGlAwSfLwEfKkIkWkVwWaVaGaGqWqQaIgKqAkVmRwAtWaLtSpDvGgRdDiEdTiFfGaVdPhSdGdShHiQdEmYdVgFdTdPaGqEkCfFwTpSwLkSkLwWfGyNsGvApGrTfRhLtGfAkIiKwFtKaTiNpKvGgGdEiFdFiAdHgMrTrSnWgGdLtKdTdEiYgPiMdDdVqGaSlGrYtCwLgGaIkViGaRgGgGdSnDgIhDrCmMmGiFtMmFhLrNhAaVfQdSaTkVeLwTeNpVkNdYfPvTc...
GSHMTYPTNLEIIGGQGGSSFSFTGENNGASLEKIWVWVGGWQIKAVRAWLSDGRDETFGVPSGSHQEYVFTPGECFTSLSLWGNGAGTRLGAIKFKTNKGGEFFAHMTSWGLKTEYPMDVGSGYCLGIVGRGGSDIDCMGFMFLNAVQSTVLTNVNYPTINQLIPKVATEEIKSVSFENKTSVKQEQKVETSKKVIKTSSWSMTKSFSSTFSVEVSAGIPEIAEVSTGFSISFGVESTHSLEQTDEKNETLTTTVEVPPKKKVDVHITIGRASFDLPYTGTVKITCKNGSVLQYETKGQYKGVAYTDIKVNTVEKDL
4ZNR_3_k12
0
-3.3
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62551
P01764
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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QPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVV...
6I4U_1_k12
0
-4.2
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8117
Q8I6U4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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EVKLEESGPELVKPGASMKMSCKASGYTFTSYIIHWLKQKPGQGLEWIGYINPYNDGSKYNEKFKGKATLTSDKSSSTAYMELSSLASEDSAVYYCTRNYGSDSLDYWGQGTTLTVSSAKTTPPSVYPLAPSMVTLGCLVKGYFPEPVTVTWNVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRD
5LGH_1_k12
0
-2.7
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446996
P01556
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPRAIAAISMAN
3CHB_3_k12
0
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8094
P11609
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH3]
CCCCCCC(=O)O
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1E7E_1_k12
2
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53439202
P11609
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CCCCCCCCCC=CCCCCC(=O)O
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3GMP_4_k12
1
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s780
P45481
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7UGL_1_k12
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176
P08170
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1Y4K_2_k12
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s531
Q7SIB7
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1VJD_1_k12
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753
P00163
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7F44_1_k12
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57306402
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2FBW_4_k12
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5288834
P42556
[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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5N1G_1_k12
0
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445184
P30419
[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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8Q5U_1_k12
0
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s463
Q9UNN8
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1LQV_2_k12
1
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177
P84801
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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2NUO_1_k12
0
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174
P55915
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4P14_1_k12
0
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679
P14340
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7HKI_1_k12
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P74102
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4IOX_2_k12
0
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176
P29473
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4JSL_1_k12
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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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6N7B_1_k12
0
-3.4
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284
P12240
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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5EH8_1_k12
0
-2.1
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174
P54635
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3Q38_1_k12
0
-2.6
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985
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5F31_1_k12
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24775
Q9UGL1
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CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1
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6DXZ_4_k12
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s620
P00653
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79025
P05979
[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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2OYE_4_k12
0
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8117
Q14126
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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TTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGETGYIPSNYVAPS
7A30_2_k12
0
-2.5
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174
P05844
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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IIDSGLVTVESRHSVAETIERVAAKAKSMGMNVFTRVDHGAGAKEAGLGLPPTELIIFGNPQNGTVLMQDKRTIGLDLPIRALAWEDGSGKVWLTVNDPAWLAQRHSLGLSSDVAIKAMVTGTGTVTKYAAGD
7TJ1_2_k12
0
-2
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12000813
P0C6Y8
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3SIT_4_k12
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4475483
Q9NZN9
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5U9I_1_k12
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445184
P27918
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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6S0A_1_k12
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s367
Q02127
[CH2][Branch2][Ring1][Branch1][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][CH1][=OH0][=CH0][Branch1][C][CH3][CH0][Branch1][C][ClH0][=CH0][Ring1][N][OH0][H]
CC(C)=CCCC(C)CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
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5ZF9_4_k12
1
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753
P0DTC1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3CIT_1_k12
0
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s484
F9UST4
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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TLATKKATLVAALKDLQRVTVAFSGGIDSTLVLKMALDVLGRDNVTAVVANSELFTDEEFDKAMSLAEELGANVQGTTLDYLSDDHIKNNTPDSWYYAKKMFYSRLNDIAANNGSAAVLDGMIKNDENDYRPGLKARSEAGARSLLQEADFFKTDVRALAQELGLTNWNKVASCSVSSRFPYGTTLTHDNIAQVMAAEKYLRSLGFPTVRVRFHNDIARIELPEARIGDFLVFNDRVNRQLQSLGFRYVTLDLGGF
5UDT_1_k12
1
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8117
P0AEX9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6D66_3_k12
0
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160530
P53894
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C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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6UAD_1_k12
2
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101600275
Q8DIQ1
[C@H1][Branch2][Ring1][N][CH2][OH0][C@H1][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][Branch2][Ring1][Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][...
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
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NSIFATNRDQESSGFAWWAGNARLINLSGKLLGAHVAHAGLIVFWAGAMTLFELAHFIPEKPMYEQGLILIPHIATLGWGVGPGGEVVDTFPFFVVGVVHLISSAVLGFGGVYHAIRGPETLEEYSSFFGYDWKDKNKMTTILGFHLIVLGIGALLLVAKAMFFGGLYDTWAPGGGDVRVITNPTLDPRVIFGYLLKSPFGGEGWIVSVNNLEDVVGGHIWIGLICIAGGIWHILTTPFGWARRAFIWSGEAYLSYSLGALSMMGFIATCFVWFNNTVYPSEFYGPTGPEASQAQAMTFLIRDQKLGANVGSAQGPTGLG...
6JLL_11_k12
2
-5.1
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