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
s603
P18946
[C@@H1][Branch1][#Branch2][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH2][Ring1][O][CH2][CH2][Ring2][Ring1][#Branch1]
NC1=CCN([C@H]2CC[C@H](COP(O)O)O2)C(=O)N1
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AKMAFTLADRVTEEMLADKAALVVEVVEENYHDAPIVGIAVVNEHGRFFLRPETALADPQFVAWLGDETKKKSMFDSKRAAVALKWKGIELCGVSFDLLLAAYLLDPAQGVDDVAAAAKMKQYEAVRPDEAVYGKGAKRAVPDEPVLAEHLVRKAAAIWELERPFLDELRRNEQDRLLVELEQPLSSILAEMEFAGVKVDTKRLEQMGKELAEQLGTVEQRIYELAGQEFNINSPKQLGVILFEKLQLPVLKKTKTGYSTSADVLEKLAPYHEIVENILHYRQLGKLQSTYIEGLLKVVRPATKKVHTIFNQALTQTGRL...
4DQQ_2_k12
2
-5.4
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s696
Q4WW81
[CH0][Branch2][Ring1][N][C@@H1][CH1][=CH0][CH0][=Branch2][Ring1][C][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][H][SH0][Ring1][=C][=CH1][CH1][=CH1][CH0][Branch2][Ring2][C][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][C@H1][Bran...
NC(=O)C[C@H](N)C(=O)NS(=O)(=O)c1cccc([C@@H]2C=C3NCNC(N)=C3S2)c1
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PEPKCVKIGALEGYRGQRVKVFGWVHRLRRQGKNLMFLVLRDGTGYLQCVLADELCQCYNGVLLSTESSVAVYGMLNLTPKGKQAPGGHELSCDFWELIGLAPAGINEESDVDVQLNNRHMMIRGENMSKILKARSMVTRCFRDHFFDRGYYEVTPPTLVQTQVEGGATLFKLDYFGEEAFLTQSSQLYLETCLPALGDVFCIAQSYRAEQSRTRRHLAEYTHVEAECPFLTFDDLLNRLEDLVCDVVDRILKSPAGSIVHELNPNFQPPKRPFKRMNYSDAIVWLKEHDVKKEDGTFYEFGEDIPEAPERLMTDTINEP...
8TC9_2_k12
1
-10.6
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s596
Q02127
[CH0][=Branch1][C][=OH0][Branch2][Ring2][Ring1][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Branch1][CH2][CH2][CH2][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][H][C@@H1][Branch1][C][CH3][OH0][H][C@@H1][CH2][CH2][CH2][NH0][Ring1][Branch1][CH0][=Branch1][C][=OH0][C@H1][Branch1...
C[C@@H](O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
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VVGGDECNINEHPFLVALYTSASSTIHCAGALINREWVLTAAHCDRRNIRIKLGMHSKNIRNEDEQIRVPRGKYFCLNTKFPNGLDKDIMLIRLRRPVTYSTHIAPVSLPSRSRGVGSRCRIMGWGKISTTTYPDVPHCTNIFIVKHKWCEPLYPWVPADSRTLCAGILKGGRDTCHGDSGGPLICNGEMHGIVAGGSEPCGQHLKPAVYTKVFDYNNWIQSIIAGNRTVTCPP
3SBK_2_k12
1
-8.7
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422222
P38501
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7PVG_1_k12
0
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284
Q9I4V0
[CH1][=Branch1][C][=OH0][OH1]
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6PK3_1_k12
0
-2.3
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50940843
P30920
[CH1][=CH1][CH0][Branch2][Ring1][#Branch1][C@@H1][CH2][C@@H1][C@][Branch1][C][CH3][Branch1][Branch1][CH2][CH2][Ring1][#Branch1][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][Ring1][#Branch2][=CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH0][Ring2][Ring1][=Branch1][OH0][H]
C[C@]12CC[C@H](c3ccc(O)cc3C(F)(F)F)C[C@H]1CC[C@@H]2O
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KNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLH
5DIG_1_k12
1
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757
P39138
[CH0][=Branch1][C][=OH0][Branch1][Ring2][CH2][OH0][H][OH0][H]
O=C(O)CO
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6NFP_4_k12
0
-3
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1567
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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2P0N_1_k12
0
-2
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8200
Q6DAJ6
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4COQ_3_k12
0
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8117
P0A1F6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6MOI_3_k12
0
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s688
P0CK31
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CN1CN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)N2
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1N1H_2_k12
1
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753
P00798
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdAdSkGfVkAwTkNwTfPaTdApNlDsEqEfYiIwTtPwVkTaIwGqGrTfTiLwNtLaNgFeDkTlGpSaAwDaLaWeVfFeSaTpElLePdAvSvQlQcSpGlHgSgVhYdNyPcSvAvTfGwKaEfLpSpGpYkTkWfSkIdSaYdGdDvGgSwSiAwSiGaNgVwFtTfDtSwVmTdVgGrGnVdTiAqHhGrQaAiVyQhAyAtQnQdItSdApQvFsQsQpDdTsNnNgDgGyLhLqGyLnAfFaSqSvIrNaTgVmQpPpQdStQgTgTgFpFlDvTrVcKqSvSvLaAcQaPsLkFwAkVwAaLdKaHgQr...
AASGVATNTPTANDEEYITPVTIGGTTLNLNFDTGSADLWVFSTELPASQQSGHSVYNPSATGKELSGYTWSISYGDGSSASGNVFTDSVTVGGVTAHGQAVQAAQQISAQFQQDTNNDGLLGLAFSSINTVQPQSQTTFFDTVKSSLAQPLFAVALKHQQPGVYDFGFIDSSKYTGSLTYTGVDNSQGFWSFNVDSYTAGSQSGDGFSGIADTGTTLLLLDDSVVSQYYSQVSGAQQDSNAGGYVFDCSTNLPDFSVSISGYTATVPGSLINYGPSGDGSTCLGGIQSNSGIGFSIFGDIFLKSQYVVFDSDGPQLGFA...
1BXQ_1_k12
0
-3.5
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s547
P14780
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)C1=C(N2)C(O)NC(O)N1
TdPfAaIeTqLaEpNdPqDpIdKkYdPkLwRfLwIaDdKkEdVdVqNfHdDfTkRiRkFtRkFtAwLgPpSaPqErHyIfLhGpLePfVqGlQwHwIkYwLwSwAdRqIfDpGnNdLiVdIiRgPtYfTfPwVlSdSgDrDvDrKgGtFmVtDiLtVmIdKgVwYfFdKaDcTpHdPpKvFhPnArGtGdKtMvSrQvYvLvEvSpMdKdIgGgDgTiIiEiFiRgGdPgNdGdLqLwVgYaQpGaKqGqKwFiAfIgRaPpDdKpKvSgSgPtVdIiKdTgVaKqSeVeGeMeIeAeGeGqTsGqIcTrPsMvLsQsVv...
TPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF
3W2E_1_k12
1
-9.9
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444205
P06276
[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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DIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGEAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNK...
3DKK_1_k12
0
-4.4
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177
P0A6L3
[CH1][=Branch1][C][=OH0][CH3]
CC=O
GdNvAvDvEvLvYvKvEvLvEvDvLvQvEvRvLvRvKvLvRvKvKvLvRvSd
GNADELYKELEDLQERLRKLRKKLRS
3TWE_1_k12
0
-1.3
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679
P84253
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5FZ1_2_k12
0
-2.5
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6919
Q50LF0
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][OH0][Ring1][=Branch2]
O=C(O)c1ccco1
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MSKPQRLSAEQSSRARINREEALSLTVDGAKLSAFRGDTVASALLANGVRRAGNSLYLDRPRGIFAAGVEEPNALVTVSARHEQDIDESMLPATTVPVTEDLNATLLSGLGVLDPTKDPAYYDHVHVHTDVLVVGAGPAGLAAAREASRSGARVMLLDERAEAGGTLLDTAGEQIDGMDSSAWIEQVTSELAEAEETTHLQRTTVFGSYDANYLIAAQRRTVHLDGPSGPGVSRERIWHIRAKQVVLATGAHERPIVFENNDRPGIMLAGAVRSYLNRYGVRAGARIAVATTNDSAYELVRELAATGGVVAVIDARSSIS...
2GAG_3_k12
0
-3.8
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15600
P0DTW2
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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MAKEFGIPAAVAGTVLNVVEAGGWVTTIVSILTAVGSGGLSLLAAAGRESIKAYLKKEIKKKGKRAVIAWMAKEFGIPAAVAGTVLNVVEAGGWVTTIVSILTAVGSGGLSLLAAAGRESIKAYLKKEIKKKGKRAVIAW
1O84_2_k12
0
-3.2
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s802
Q8NJT4
[CH0][=Branch1][C][=OH0][Branch2][Ring2][P][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=CH0][CH0][=Branch1][S][=CH1][CH0][Branch1][Branch2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH3][=CH1][CH2][Ring1][O][OH0][CH0][=CH0][Ring1][#C][CH1][=CH1][CH0][Branch1][Branch2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH3][=CH1...
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SVQTAATSWGTVPSIAVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTSGDQTAATSWGTVPSIAVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTGDQTAATSWGTVPSIAVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYT
7E7N_2_k12
2
-5.9
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11344556
P0C6Y8
[CH1][=CH1][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH0][Ring1][#Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCc1cccc(C(=O)O)c1
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5AG3_2_k12
1
-7.4
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s40
P06737
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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NVAELKKSFNRHLHFTLVKDRNVATTRDYYFALAHTVRDHLVGRWIRTQQHYYDKCPKRVYYLSLEFYMGRTLQNTMINLGLQNACDEAIYQLGLDIEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEYGIFNQKIRDGWQVEEADDWLRYGNPWEKSRPEFMLPVHFYGKVEHTNTGTKWIDTQVVLALPYDTPVPGYMNNTVNTMRLWSARAPDYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKASKFTVFDAFPDQVAIQLNDTHPALAIPELMRIFVDIEKLP...
2ATI_2_k12
2
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72771087
Q460N3
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CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1
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4J5B_1_k12
1
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5327006
A5A6K4
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O=C(O)[C@@H](O)COP(=O)(O)O
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5NP8_1_k12
2
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s47
P32340
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4GAV_2_k12
1
-10.6
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174
P17728
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4ETQ_3_k12
0
-2.7
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64960
P02945
[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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1LES_2_k12
0
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1ZK1_1_k12
2
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s49
P21921
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3NJR_1_k12
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445184
Q8K209
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5KVM_1_k12
0
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130215601
P16094
[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][H]
NC1=C2NCNC2NCN1
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KIFIDPFTFEDPNEAVREFAKEIDISCVKIEQVIGAGEFGEVCSGHLKLREIFVAIKTLKSGYTEKQRRDFLSEASIMGQFDHPNVIHLEGVVTKSTPVMIITEFMENGSLDSFLRQNDGQFTVIQLVGMLRGIAAGMKYLADMNYVHRDLAARNILVNSNLVCKVSDFPIRWTAPEAIQYRKFTSASDVWSYGIVMWEVMSYGERPYWDMTNQDVINAIEQDYRLPPPMDCPSALHQLMLDCWQKDRNHRPKFGQIVNTLDKMIRNPNSLKA
1JPA_1_k12
0
-4.6
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s1014
791190
[CH2][C@H1][Branch1][Ring1][OH0][CH3][C@H1][Branch1][Ring1][OH0][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
CO[C@@H]1[C@@H](O)[C@H](C)OC[C@@H]1OC
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TIALSEIVSVVNTSDGRLEVFGVGTDKAVWHNRQMAPHTGSPWSGWSSLKGQVTSKPVVYINTDGRLEVFARGTDNALWHIWQTATNAGWSNWQSLGGVITSNPAIYANTDGRLEVFARGADNALWHISQTTAHSGPWSSWASLNGVITSNPTVHINSDGRLEVFARGTDNALWHIWQTAPDSNLWSSWESLNGIITSDPVVIDTADGRLEVFARGADNALWHIWQTISHSGPWSGWQSLNGVITSAPAVAKNCDNRLEAFARGTDNALWHTWQTVSHSGPWSSWQSLNGVITSAPTAVRDADGRLEVFARGTDNALWLT...
6RGW_1_k12
0
-4.5
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s576
Q58089
[NH0][Branch1][N][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][CH2][CH2][NH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH0][=CH0][CH0][=Branch1][=Branch2][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2][CH2][CH0][Ring2][Ring1][#Branch2][=OH0]
O=C(C1=c2ccccc2=CNC1)N1CCN(c2cccc(Cl)c2)C(=O)C1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDqMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GGG_2_k12
1
-8.8
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174
P22734
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4USV_3_k12
0
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64960
Q24498
[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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6UAG_2_k12
0
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867
P9WFX9
[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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6U6C_8_k12
0
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679
P23724
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7ADG_2_k12
0
-1.7
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5288834
P25321
[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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7PIH_1_k12
0
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64960
Q9RME2
[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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AWDEWSPWSLCSSTCGRGFRDRTRTCRCEGPEKQTKFCNIALCP
7R86_5_k12
0
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5288834
P02945
[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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7SU6_2_k12
0
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5288834
Q60053
[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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1UH4_3_k12
0
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1567
P02768
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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ISLENVGCASQIGKRKENEDRFDFAQLTDEVLYFAVYDGHGGPAAADFCHTHMEKCIMDLLPKEKNLETLLTLAFLEIDKAFSSHARLSADATLLTSGTTATVALLRDGIELVVASVGDSRAILCRKGKPMKLTIDHTPERKDEKERIKKCGGFVAWNQPHVNGRLAMTRSIGDLDLKTSGVIAEPETKRIKLHHADDSFLVLTTDGINFMVNSQEICDFVNQCHDPNEAAHAVTEQAIQYGTEDNSTAVVVPFGAW
4DA1_1_k12
0
-1.8
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753
D1C7A6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5JCA_1_k12
0
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s78
P63074
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CO[C@@H]1[C@H](O)[C@H](CO[P@](=O)(O)O[P@](=O)([SeH])OP(=O)(O)O)O[C@H]1N1CN(C)C2=C(O)NC(N)NC21
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5M7X_2_k12
2
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23380348
P26368
[CH2][C@@][Branch1][C][CH3][C@@H1][Branch1][#Branch2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][Ring1][=Branch2][CH2][CH2][C@H1][C@H1][C@][Branch1][C][CH3][Branch1][=N][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][Ring2][Ring1][Ring1][Ring1][=Branch2][C@@H1][Branch1][=Branch2][C@H1][Branch1][C][CH3][CH2][CH2][CH1][=OH0][CH2...
C[C@H](CCC=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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GPLGSARRLYVGNIPFGITEEAMMDFFNAQMRLGGLTQAPGNPVLAVQINQDKNFAFLEFRSVDETTQAMAFDGIIFQGQSLKIRRPHVYQPLPGAHKLFIGGLPNYLNDDQVKELLTSFGPLKAFNLVKDSATGLSKGYAFCEYVDINVTDQAIAGLNGMQLGDKKLLVQRAS
4TU7_3_k12
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2733206
P07711
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CC(C)(C)OC(=O)NCCO
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8B4F_3_k12
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8117
A7LXU3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6RJ8_3_k12
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444279
P0C0Y9
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1RZZ_4_k12
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753
Q9X6P4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3RS9_2_k12
0
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s97
P36022
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4K03_1_k12
1
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8189
P11838
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QMF_3_k12
0
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753
P00581
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7VC1_1_k12
0
-4.2
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23700
Q86SF2
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6IWR_1_k12
1
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s443
P32882
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6D88_4_k12
1
-7.4
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174
A0A3S5YBC7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE
6TOL_1_k12
0
-2.6
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174
P49187
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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HHHMLDINLFREYKGGNPEIIRESQRRRFADVTLVDKVIELDEVWRATIGKLNHIKSFTGIISKEQLKKLSTYITEVHIKNSEEEVKQKEKERDDVLLQIGNIVHETVVVSDNEDNNGIVRMVGNPRPKVDPETGYKCLKHIDIMRKLGGLATEEGTQVGGGRGYFLLGDLVRMNLALQNYAIDFLAKKGYMPIYTPFFMTKEQMKKVAQLSQFDEELYTVTGEGEDKYLIATSEQPIAAFHLEKRFDESELPIKYCGMSTCFRKEVGAHGKDTLGIFRVHQFEKIEQFVVTSPKDNKSWEMFDEMIGNSEAFYQSLGIP...
6BLJ_2_k12
0
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439357
B0YN54
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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2EVL_4_k12
0
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444205
O22476
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4LSA_1_k12
0
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s501
P07741
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O[C@H]1C[C@H](O)[C@@H](COP(O)O)O1
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4XEG_3_k12
2
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s504
P18031
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O)CN2
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1FYS_1_k12
1
-7.6
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s561
P03367
[C@@H1][Branch1][Branch1][CH2][CH2][CH2][CH3][Branch2][Branch1][S][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch1][N][CH2][CH2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Branch1][CH2][CH2][CH2][NH0][Branch1][=C][CH0][=Branch1][=Br...
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2AOD_2_k12
1
-9.3
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s672
P00374
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4KU2_1_k12
1
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Q8N5M9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4GUK_4_k12
0
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s92
P68136
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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4BQE_1_k12
2
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90655273
Q6P9V9
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OS(O)(O)CCN1CCOCC1
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5LP6_3_k12
2
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s140
P22455
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NRDPASDQMKHWKEQRAAQKPDVLTTGGGNPVGDKLNSLTVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITRYSKAKVFEHIGKRTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDALLFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMDGYGSHTFKLVNADGEAVYCKFHYKTDQGIKNLSVEDAARLAHEDPDYGLRDLFNAIATGNYPSWTLYIQVMTFSEAEIFPFNPFDLTKVWPHGDYPLIPVGKLVLNRNPV...
6PO0_1_k12
1
-8.2
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s216
Q6P9V9
[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][CH1][Branch1][Ring1][OH0][H][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][Ring1]...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(O)N2
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5GG9_1_k12
2
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2X7G_3_k12
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1060
P0DTC2
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1YLH_2_k12
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6KE3_1_k12
1
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176
P33038
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4E7D_2_k12
0
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24310
Q47PU3
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OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
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SSVQTAATSWGTVPSIRVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGKGWYKGAYTATN
7ALG_1_k12
2
-5.7
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s478
P04150
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TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
4QXM_1_k12
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311
Q9BPX1
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4XUZ_3_k12
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s658
P81461
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5Z5Y_1_k12
2
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79025
P49189
[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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LLVPKLTASVTDGAVGVTVDAPVSVTAADGVLAAVTMVNDNGRPVAGRLSPDGLRWSTTEQLGYNRRYTLNATALGLGGAATRQLTFQTSSPAHLTMPYVMPGDGEVVGVGEPVAIRFDENIADRGAAEKAIKITTNPPVEGAFYWLNNREVRWRPEHFWKPGTAVDVAVNTYGVDLGEGMFGEDNVQTHFTIGDEVIATADDNTKILTVRVNGEVVKSMPTSMGKDSTPTANGIYIVGSRYKHIIMDSSTYGVPVNSPNGYRTDVDWATQISYSGVFVHSAPWSVGAQGHTNTSHGCLNVSPSNAQWFYDHVKRGDIVE...
7F71_2_k12
2
-6
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8182
Q57556
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC
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MVILGVGYFLLGLILLYYGSDWFVLGSERIARHFNVSNFVIGATVMAIGTSLPEILTSAYASYMHAPGISIGNAIGSCICNIGLVLGLSAIISPIIVDKNLQKNILVYLLFVIFAAVIGIDGFSWIDGVVLLILFIIYLRWTVKNGSAEIEENKNNPSVVFSLVLLIIGLIGVLVGAELFVDGAKKIALALDISDKVIGFTLVAFGTSLPELMVSLAAAKRNLGGMVLGNVIGSNIADIGGALAVGSLFMHLPAENVQMAVLVIMSLLLYLFAKYSKIGRWQGILFLALYIIAIASLRM
5JDL_1_k12
0
-4.2
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174
P17597
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7F_3_k12
0
-2.7
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447053
Q91MA7
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6F7Q_4_k12
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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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6TV4_1_k12
0
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s95
O58456
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NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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2ZBV_1_k12
1
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s227
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78225698
P29252
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4AD6_1_k12
1
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130215601
B5E5M9
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NC1=C2NCNC2NCN1
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1Q8Y_1_k12
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s572
P56817
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CC(C)C1NN2C=CC=CC2=C1C(=O)[C@@H](C)N
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3IJG_1_k12
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753
P29597
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4GFO_2_k12
0
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P0DOX5
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174
P21308
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6WAI_1_k12
0
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174
B8G5D6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8PVO_1_k12
0
-2.5
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176
Q08257
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1YB5_1_k12
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174
930367
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6RFZ_3_k12
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94075007
O60341
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N[C@H]1CCN(S(=O)(=O)c2ccccc2)C1
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7N83_2_k12
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753
Q6V1X1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8FGU_3_k12
0
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445184
P24627
[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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2DSF_4_k12
0
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1567
P00720
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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1SX7_1_k12
0
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P03069
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P02945
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