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
s636
P60016
[NH0][Branch1][Branch1][CH1][=CH1][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][OH0][H]
O=C(O)CN(C=CO)CCO
HdHaWaGaYpGdKdHcNrGyPlEvHpWvHcKvDvFaPvIcAsKqGpEqRfQaSdPdVaDeIaDeTpHvTqAfKaYaDdPqSpLaKwPfLkSdVwSaYqDpQfAwTwSfLwRkIwLaNqNaGlHlAwFiNkVgEaFtDdDqSpQdDpKhAtVwLiKdGgGgPpLdDdGaTiYwRtLfIgQiFkHtFkHfWaGaSpLdDqGqQaGtSdEgHyThVyDnKnKgKhYgArAmEkLmHwLgVkHtWfNhTpKvYqGpDdFlGvKsAlVlQvQaPlDqGgLiAeViLeGmIaFgLeKhVaGdSaAaKqPpGlLcQvKvVvVlDvVc...
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
3SAX_2_k12
0
-3.2
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s581
Q5Z859
[C@@H1][Branch2][Ring2][C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branc...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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AIIKNVKVPDNYEIKHLIGRGSYGYVYLAYDKNANKNVAIKKVNRMFEDLIDCKRILREITILNRLKSDYIIRLHDLIIPEDLLKFDELYIVLEIADSDLKKLFKTPIFLTEQHVKTILYNLLLGEKFIHESGIIHRDLKPANCLLNQDCSVKICDFGLARTITSHVVTRWYRAPELILLQENYTNSIDIWSTGCIFAELLNMMKSHINNPTNRFPLFPGSSCFPHEKSNRDQLNIIFNVIGTPPEEDLKTKQEVIKYIKLFPTRDGIDLSKKYSSISKEGIDLLESMLRFNAQKRITIDKALSHPYLKDVRKENLENFS...
3NIE_1_k12
1
-9.9
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s911
P0DTE8
[NH0][Branch2][Ring1][S][CH2][CH0][=CH0][CH0][=Branch2][Ring1][C][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][H][NH0][Branch1][C][H][CH2][Ring1][#C][CH2][C@H1][Branch2][Ring1][Ring2][CH2][SH0][CH2][CH2][CH2][CH0][=CH1][NH0][Branch1][Branch1][CH2][CH2][CH2][CH3][NH1][NH...
CCCCN1C=C(CCCSC[C@H]2CN(CC3=C4NCNC(N)=C4NC3)C[C@@H]2O)NN1
AdVaKeIeGeIeIeGpGlTvGpLcDvDdPpEvIfLfEpGpRwTdEwKaYwVdDaTdPlFlGgKgPaSqDeAiLwIiLwGgKdIgKvNrVhDtCyVtLyLgAyRfHqGhRpQpHrTdIdMqPlSlKpVgNsYlQlAnNnIlWvAvLcKvEvEvGpChTqHaVyIeVyTeTeAeCwGaSfLlRdEpElIqQdPfGlDeIkVeIfIeDfQaFeIdDeRaTaTdMrRdPdQqSeFpYdDpGcSpHgSvCvArRhGfVdCfHdIfPdMrApEgPlFaCqPvKvTlRlEvVlLlIvEvTlAcKvKvLvGvLgRrCyHhSsKyGfTy...
AVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLLARHGRQHTIMPSKVNYQANIWALKEEGCTHVIVTTACGSLREEIQPGDIVIIDQFIDRTTMRPQSFYDGSHSCARGVCHIPMAEPFCPKTREVLIETAKKLGLRCHSKGTMVTIEGPRFSSRAESFMFRTWGADVINMTTVPEVVLAKEAGICYASIAMATDYDCWKEHEEAVSVDRVLKTLKENANKAKSLLLTTIPQIGSTEWSETLHNLKNMAQFSVLLPAVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDC...
6DZ3_1_k12
1
-8.9
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P15207
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4Y4J_3_k12
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s171
P24941
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4R6W_2_k12
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753
P36837
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8AQN_2_k12
0
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3085369
P0C0Y9
[CH0][=Branch1][C][=OH0][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
CCCCCCCC(=O)OC[C@@H](O)CO
DdApEdNpLdYpFdQdGqNaIlFqEvMlLqRcIvDvEfGpLaRdLfKaIwYdKqDdTlEvGgYfYtTdIhGqIrGlHhLgLqTdKpSdPnSdLvNvAsAsKqSvEsLvDcKvAvIqGvRhNnTqNvGrVgIdTdKnDvEsAsEvKvLsFvNvQvDlVlDvAvAlVvRvGlIqLvRvNdApKlLrKvPlVlYlDvSqLaDdArVqRlRnAsAlLsIsNsMvVcFsQnMpGnEnTvGvVsAsGvFpTnNpSlLsRvMcLsQnQvKvRnWlDvEvAsAlVvNvLlAcKpSdRvWvYcNvQsTpPvNlRsAsKnRqVsIsTvTc...
DAENLYFQGNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYAADEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILTKTWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRAT...
4LDO_1_k12
0
-4.4
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174
Q02127
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdRpDdIkTaLfLdEdCwVpGdKaGdRqYqGgEtVwWtRfGiSaWdQpGnEaNtVkAiVkKgIkFgSdSpRlDqEvKlSlWlFvRqEvTvEvLqYvNvTqVpMlLlRdHdEpNqIaLwGaFfIdAdSwDdMwTdSdRdHdSpSdTiQiLtWiLtIiTtHhYdHaEvMcGaSfLqYlDsYvLqQqLpTaTfLaDaTlVvSlClLlRqIaVlLlSsInAlSvGnLlAvHsLqHqIdEwIaFdGdTpQrGtKhPfArIkAfHqRqDaLdKaSrKnNqIwLgVaKhKpNvGsQyCiChIgAhDrLrGsLqAmVwMgHaShQpSp...
ARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKI
5S7T_4_k12
0
-1.9
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8117
P13922
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5VRW_1_k12
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679
P09874
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8FYY_2_k12
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64960
Q04957
[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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1L3V_1_k12
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2093
Q07010
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7O8K_3_k12
1
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445395
Q02127
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5HQE_2_k12
1
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64960
O15111
[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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DPEFGAGGPWEMRERLGTGGFGNVCLYQHRELDLKIAIKSCRLELSTKNRERWCHEIQIMKKLNHANVVKACDVPEELNILIHDVPLLAMEYCSGGDLRKLLNKPENCCGLKESQILSLLSDIGSGIRYLHENKIIHRDLKPENIVLQDVGGKIIHKIIDLGYAKDVDQGELCTEFVGTLQYLAPELFENKPYTATVDYWSFGTMVFECIAGYRPFLHHLQPFTWHEKIKKKDPKCIFACEEMSGEVRFSSHLPQPNSLCSLIVEPMENWLQLMLNWDPQQRGGPVDLTLKQPRCFVLMDHILNLKIVHILNMTSAKIIS...
5EBZ_2_k12
0
-3.5
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445318
P25926
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3TE2_2_k12
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90655273
P36217
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1TW5_3_k12
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P11413
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1LI1_1_k12
0
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5816
P38182
[CH0][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][CH2][NH0][Branch1][C][H][CH3][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][P]
CNC[C@H](O)c1ccc(O)c(O)c1
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7BRN_1_k12
0
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s895
P02945
[C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][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][C@@H1][Ring2][Ring1][#Branch1][OH0][H]
NC1=CCN([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)C(=O)N1
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5WRN_1_k12
1
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174
P02211
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GFKQDIATIRGDLRTYAQDIFLAFLNKYPDERRYFKNYVGKSDQELKSMAKFGDHTEKVFNLMMEVADRATDCVPLASDANTLVQMKQHSSLTTGNFEKFFVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK
4KMV_2_k12
0
-2.7
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174
Q52812
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ADTLSDVKAKGFLQCGVNTGLLGFASPNDKGEWSGFDVDYCRAVASAIFGDPTKVKFTPLNAKERFTALQSGEVDVLIRNTTWTISRDTSLGLDFAGINYYDGQGFMINSKKLAGINSALQLSGASICVQAGTTTELNMADYFRANKMEYNPVVFEKIEEANAAYDSGRCDAYTTDQSSLYGVRLALANPDDHVILPEIISKEPFGLTVRQGDARWADVVRWTHNALLNAEEYGITQANVEEMKKSDNPDIKRLLGAEADTKIGTDLGLDKDWVVKIIKGVGNYGEIFERNIGSGSPLKIARGLNAQWNKGGLQYGIPVR...
4Z9N_1_k12
0
-3.8
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5232593
P26368
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS
3R01_2_k12
0
-2.9
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s53
Q8Y565
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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FLGLTLALSRILEETMPLLRAAGVELLEDPEASAKLIFPTSNPNVRVLILRASDVPTYVEHGAADFGVAGKDVLLEHGANHVYELLDLKIAQCKLMTAGVKDAPLPNRRLRIATKYVNVARAYFASQGQQVDVIKLYGSMELAPLVGLGDLIVDVVDTGNTLRANGLEARDHICDVSSRLIVNQVSYKRKFALLEPILDSFKNSIN
7Z6R_1_k12
1
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166181210
P06856
[NH0][Branch2][Ring1][=C][CH0][Branch2][Ring1][=Branch2][NH0][CH2][CH2][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][OH0][Ring1][=Branch1][CH2][CH2][Ring1][=C][=OH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2]
COc1ccc(NC(=O)N2CCN(C(=O)c3ccc(C)o3)CC2)cc1
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SYDIQAWKKQCEELLNLIFQCEDSEPFRQPVDLLEYPDYRDIIDTPMDFATVRETLEAGNYESPMELCKDVRLIFSNSKAYTPSKRSRIYSMSLRLSAFFEEHISSVLSDYKSALRFHKRN
7FVG_1_k12
1
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69068
P0C0Y9
[CH0][Branch1][C][CH3][=CH1][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Ring1][N][=OH0]
COC1=C(OC)C(=O)C(C)=CC1=O
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGING
1M3X_2_k12
2
-5.6
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62551
Q8VHQ9
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
EdRvRvYlRvEvAqSlAvRvKqKlIvRvLlDcRvKqYqIvVpSaCaKdQcTvEvVaPvLlSaVaPaWdDdPlSvNcQvVvYvLvSlYvNcNlVqSvSvLqKvMvLvVvApKdDpNqWwVaLfSqSdEdIdSpQqVkRtLkYtTwLhEcDdDnKnFdLiSkFiHkMiEkMdVkVaHqVaDfAqAvQlAlFlLvLvLfSlDpLvRqQcRlPvEvWqDaKqHqYfRvSgVkEdLfVpQdQdVsDdEpDfDkAtIwYiHkVtTwSgPqAdLdGpGpHdTdKaPiQaDiFfViIkLiAwSgRwRdKdPaCpDdNaGpDfPwYtVw...
ERRYREASARKKIRLDRKYIVSCKQTEVPLSVPWDPSNQVYLSYNNVSSLKMLVAKDNWVLSSEISQVRLYTLEDDKFLSFHMEMVVHVDAAQAFLLLSDLRQRPEWDKHYRSVELVQQVDEDDAIYHVTSPALGGHTKPQDFVILASRRKPCDNGDPYVIALRSVTLPTHRETPEYRRGETLCSGFCLWREGDQLTKVSYYNQATPGVLNYVTTNVAGLSSEFYTTFKACEQFLLDNR
3FO5_1_k12
2
-5.3
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1532701
B5Y007
[C@][Branch1][#Branch1][NH0][Branch1][C][H][CH2][CH3][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
CCNC(CO)(CO)CO
HdHdHdHdHdRaMdAeEaQaQaLwYfIaHfGqKdFgVdAhAaTpSpGpKdTwFdEfTaIaNqPqAlTfGrEhVtLrAhTiVyQhAfAhGfRlEvDnVvDvRrAlVlKvSqAqQlQvGlQlKvVvWlAqApMdSdAlMlAvRlSlRqIlLlRvKqAlVlDvIvLlRvEvRcNlDqEvLlAlRvLlElTcLrDlTfGfKaPfLsSlEdTsAsAvVpDqIsVvTqGlAsDlVlLlEnYvYlAsGvLcIlPvAvLqEaGwSdQkIaPdLdRdDpSqSkFiVkYiTkRdRfEaPfLlGaVeVaAeGeIeGeAeWsNlYrPfIsQs...
HHHHHRMAEQQLYIHGKFVAATSGKTFETINPATGEVLATVQAAGREDVDRAVKSAQQGQKVWAAMSAMARSRILRKAVDILRERNDELARLETLDTGKPLSETAAVDIVTGADVLEYYAGLIPALEGSQIPLRDSSFVYTRREPLGVVAGIGAWNYPIQIALWKSAPALAAGNAMIFKPSEVTPLTALKLAEIYREAGLPDGVFNVLPGIGAETGQYLTEHPDIAKISFTGGVASGKKVMANSAASSLKEVTMELGGKSPLIIAEDANLDLAADIAMMANFYSSGQVCTNGTRVFVPAKFKAEFEHKILERVGRIRAGD...
8U9B_1_k12
0
-4.1
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s194
P11712
[CH0][Branch2][Ring1][=N][CH0][=CH0][Branch2][Ring1][C][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Ring1][Branch2][H][CH1][=CH1][CH1][=CH1][Ring1][#C][=CH1][CH1][=CH0][Branch2][Ring1][Branch2][CH2][NH0][CH0][Branch1][Ring2][CH2][OH0][H][=CH0][Branch1][C][ClH0][NH0][Branch1][C][H][CH1][Ring1][...
CCCCC1NC(Cl)=C(CO)N1Cc1ccc(-c2ccccc2C2NNNN2)cc1
KdLaPaPaGfPdTaPaLdPqVfIlGwNpIcLvQqIcGpIqKfDcInSlKvSsLvTvNvLrScKvVpYrGnPqVwFhTwLtYqFlGgLnKaPtIaViVeLgHfGdYpEvArVqKcEcAvLfIpDvLvGfEqEfFfSfGfRfGaIdFfPlLlAcEvRvAlNpRqGqFqGaIaVrFnShNdGdKpKlWnKvEvIrRlRvFvSvLlMvTvLlRvNpFpRvSpIlEqDvCvVlQlEvElAlRvCvLlVvEvEvLqRvKvTvKvAqSdPkCdDfPcTqFlIsLlGlCqAsPlClNqVsIlCcScIaIaFqHnKdRgFdDdYsKpDd...
KLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFRSIEDCVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAV...
6VLT_1_k12
1
-9.5
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s128
Q24451
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CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](S)[C@@H]1O
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3BVT_3_k12
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90655273
O58456
[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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MVLYFIGLGLYDERDITVKGLEIAKKCDYVFAEFYTSLMAGTTLGRIQKLIGKEIRVLSREDVELNFENIVLPLAKENDVAFLTPGDPLVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPKGNWFPTSYYDVIKENAERGLHTLLFLDIKAEKRMYMTANEAMELLLKVEDMKKGGVFTDDTLVVVLARAGSLNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2E08_3_k12
0
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8182
O14965
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC
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SDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWNVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDIEYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANVSDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRT...
6W8C_2_k12
0
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8172
Q4JQW2
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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GFTLTGELQYLKQVDDILRYGVRKRDRTGIGTLSLFGMQARYNLRNEFPLLTTKRVFWRAVVEELLWFIRGSTDSKELAAKDIHIWDIYGSSKFLNRNGFHKRHTGDLGPIYGFQWRHFGAEYKDCQSNYLQQGIDQLQTVIDTIKTNPESRRMIISSWNPKDIPLMVLPPCHTLCQFYVANGELSCQVYQRSGDMGLGVPFNIAGYALLTYIVAHVTGLKTGDLIHTMGDAHIYLNHIDALKVQLARSPKPFPCLKIIRNVTDINDFKWDDFQLDGYNPHPPL
4XSC_2_k12
0
-3.6
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4369584
P41182
[C@H1][Branch2][Ring1][Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][Ring1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2]...
CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
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TTAKEEMERFWNKNLGSNRPLSPHITIYRWSLPMAMSICHRGTGIALSAGVSLFGLSALLLPGNFESHLELVKSLCLGPTLIYTAKFGIVFPLMYHTWNGIRHLIWDLGKGLTIPQLTQSGVVVLILTVLSSVGLAAMSSKAASLHWTGERVVSVLLLGLLPAAYLNPCSAMDYSLAAALTLHGHWGIGQVVTDYVRGDALQKAAKAGLLALSAFTFAGLCYFNYHDVGICKAVAMLWKL
3AE5_4_k12
2
-5.5
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8182
Q7NDN8
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC
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4HFH_4_k12
2
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174
751125
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6JOV_4_k12
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444205
Q5XLE4
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5DZU_2_k12
0
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s625
Q9GV45
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][C][CH2][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][N]
CC1NC=C(COP(=O)(O)O)C(CNNc2ccccc2)=C1O
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QRSVAVWRDGAAVTVPAHQPVVTAFDLGLGRGDGIFESVAVVAGRTPHLAAHLTRLTRSAALLGLPAPGDQAWMEMVAAVLADWPAALEGVCRLFLTRGLGDGTPPTALALLAPVPADTLRQRAEGISVATLGLGVPADFRAGAPWLLGGAKTLSYAVNMAAQRHAHDLGADDVVFTSLEGRLLEGPTSTVVWAAGGTLHTPPVETGILPGTTQARLFTAAAADGWPTSVTPGTVDDLHAADAVWLLSGVRGAAVVHTVDGVRRGDGDLSRRVRELLA
8PNY_1_k12
1
-8.4
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221493
Q9I8L5
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C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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2QO4_1_k12
1
-8.9
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s642
Q32E34
[CH0][Branch2][Ring1][=Branch2][OH0][C@@H1][Branch1][C][CH3][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][#Branch2][ClH0][=CH1][CH0][=CH0][Branch1][=Branch1][C@H1][CH2][CH2][Ring1][Ring1][CH0][Branch1][=Branch2][CH1][=CH1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][NH0]...
C[C@H](OC1=CC2=C(C3CC3)C(C=CC(=O)O)=CNC2C=C1)c1c(Cl)ccc(N)c1Cl
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DKDLSTWQTFRRLWPTIAPFKAGLIVAGVALILNAASDTFMLSLLKPLLDDGFGKTDRSVLVWMPLVVIGLMILRGITSYVSSYCISWVSGKVVMTMRRRLFGHMMGMPVSFFDKQSTGTLLSRITYDSEQVASSSSGALITVVREGASIIGLFIMMFYYSWQLSIILIVLAPIVSIAIRVVSKRFRNISKNMQNTMGQVTTSAEQMLKGHKEVLIFGGQEVETKRFDKVSNRMRLQGMKMVSASSISDPIIQLIASLALAFVLYAASFPSVMDSLTAGTITVVFSSMIALMRPLKSLTNVNAQFQRGMAACQTLFTILD...
6BPP_2_k12
1
-10.5
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311
A0A0H3LX82
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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GGPYIGIVADDLTGSGDTAVQFVRAGWATQLSVGGAEQALADPAVRQAEVLAVTTHSRPLAAADAAAVVRGEVERLRAAGVQRLYKKVDSTLRGAFKAEIDAARLAWGEDAIAVVCPAFPVTGRTVRQGVLYVGDRPVTETSAATDPVTPVTESHIPTLLGCAQLAAQAGETPAELARRIAAAAPVVVVDALDDADVQRLARAIGVLGQRAVPVGSGGLAAPLARVWAGGQAAGPVLVVVTSQHSAARQQAAALQQAGARTWAPTLAQLADDRNWAAWTAEVDALMLLAPEGRLAGLDADSVARRLGELAARLVLAHGAA...
4XG0_1_k12
2
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10374782
Q9HX08
[OH0][Branch1][Branch2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
CC(C)=CCOP(=O)(O)O
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SGPERITLAMTGASGAQYGLRLLDCLVQEEREVHFLISKAAQLVMATETDVALPAKPQAMQAFLTEYCGAAAGQIRVFGQNDWMAPPASGSSAPNAMVICPCSTGTLSAVATGACNNLIERAADVALKERRPLVLVPREAPFSSIHLENMLKLSNLGAVILPAAPGFYHQPQSVEDLVDQVVARILNTLGIPQDMLPRWGEQHLVS
6QLI_2_k12
0
-3.8
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753
P9WIL5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTFMAIPAFHPGELNVYSAPGDVADVSRALRLTGR...
3LE8_2_k12
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P00698
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s118
Q53685
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6T3L_1_k12
1
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284
P96465
[CH1][=Branch1][C][=OH0][OH0][H]
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6WGP_2_k12
0
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138930
P15090
[OH0][=S@][CH2][CH2][Ring1][Ring1]
O=S1CC1
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7G1D_3_k12
0
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753
P05202
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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1R0A_2_k12
0
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124886
P00396
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N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
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6ZTC_3_k12
2
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174
P00918
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5JAJ_1_k12
0
-2.6
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7813
O48661
[CH3][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2]
Cc1ccc(N)cc1
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4BP3_3_k12
2
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72199889
P30656
[CH0][=Branch1][C][=OH0][Branch2][Ring2][#Branch1][NH0][Branch1][C][H][C@@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][Ring2][Ring1][Ring1][C@H1][Branch1][=Branch1][C@H1][Branch1][C][CH3][C...
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3GPJ_1_k12
1
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s619
847555
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CN1C=C(c2cc3n(c2)NCN[C@@H]3N2CCN(C3NC=C([C@@](C)(N)c4ccc(F)cc4)CN3)CC2)CN1
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8PQH_1_k12
1
-10.4
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753
P9WPA7
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OCC(O)CO
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3AF4_1_k12
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8076
Q9F8A8
[CH2][Branch1][Ring2][OH0][CH2][CH3][CH2][OH0][H]
CCOCCO
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7ZXJ_1_k12
0
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65736
P9WPZ9
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][CH0][=CH0][Ring1][=C][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C(O)C1c2ccccc2Oc2ccccc21
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ATKVAVAGASGYAGGEILRLLLGHPAYADGRLRIGALTAATSAGSTLGEHHPHLTPLAHRVVEPTEAAVLGGHDAVFLALPHGHSAVLAQQLSPETLIIDCGADFRLTDAAVWERFYGSSHAGSWPYGLPELPGARDQLRGTRRIAVPGCYPTAALLALFPALAADLIEPAVTVVAVSGTSGAGRAATTDLLGAEVIGSARAYNIAGVHRHTPEIAQGLRAVTDRDVSVSFTPVLIPASRGILATCTARTRSPLSQLRAAYEKAYHAEPFIYLMPEGQLPRTGAVIGSNAAHIAVAVDEDAQTFVAIAAIDNLVKGTAGA...
7NNR_2_k12
2
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174
Q07817
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4TUH_2_k12
0
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284
Q8P9V9
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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TDAVLELPAATFDLPLSLSGGTQTTLRAHAGHWLVIYFYPKDSTPGATTEGLDFNALLPEFDKAGAKILGVSRDSVKSHDNFCAKQGFAFPLVSDGDEALCRAFDVIKEKNMYGKQVLGIERSTFLLSPEGQVVQAWRKVKVAGHADAVLAALKAHAK
5IMD_1_k12
0
-1.1
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174
Q27084
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7ZWO_2_k12
0
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92209481
P00469
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O=c1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1
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2G89_1_k12
2
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174
P30107
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6WL5_1_k12
0
-2.7
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447053
Q07523
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4HNH_1_k12
1
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5746414
P03301
[CH2][Branch2][Ring1][Ring1][CH2][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring2][CH2][OH0][H][NH0][Branch1][C][H][H][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCC[C@@H](O)[C@H](N)CO
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QHRSRSESSIESFFARGACVTIMTVDNPASTTNKDKLFAVWKITYKDTVQLRRKLEFFTYSRFDMELTFVVTANFTETNNGHALNQVYQIMYVPPGAPVPEKWDDYTWQTSSNPSIFYTYGTAPARISVPYVGISNAYSHFYDGFSKVPLKDQSAALGDSLYGAASLNDFGILAVRVVNDHNPTKVTSKIRVYLKPKHIRVWCPRPPRAVAYYGPGVDYKDGTLTPLSTKDLTTYGLPVMNTPGSNQYLTADNFQSPCALPEFDVTPPIDIPGEVKNMMELAEIDTMIPFDLSATKKNTMEMYRVRLSDKPHTDDPILCL...
1POV_1_k12
1
-7.6
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9691
Q9BQB6
[OH0][=CH0][C@H1][Branch1][=N][CH2][CH1][=CH1][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][=N][CH1][=CH1][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][CH2][Ring2][Ring1][O]
CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)O
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KVQLQQSGAELVKPGASVKLSCKASGYTFTEYFIHWVKQRSGQGLEWIGWFYPGSGSLNYNGKFKDKATFTADKSSSTVYLELSRLTSEDSAVYFCASHAYDKEPYWGQGTLVTVSAAKTTPPSVYPLAPGSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDVLMTQTPLSLPVSLGDQASISCRSSQSIVHSNGNTYLEWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKINRVEAEDLGIYYCLQGSHVPLTFGAGTTL...
3WFH_1_k12
1
-8
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284
Q59523
[CH1][=Branch1][C][=OH0][OH0][H]
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445184
Q04957
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1O7D_1_k12
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11096158
P48300
[C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Ring2]
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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MRCLALDIGGTKIASAIVTDGKIEQRQQIATPQADAANAMHDTLANILALYAGQFDYVAVASTGIINHGVLTALNPKNLGGLAEFPLKESIARHTDKPIGLLNDVQAAACAEYKDEDKNAVQNFVFITVSTGVGGGIILERRLLTEPNGVAGHIGHTLADPNGPVCGCGRVGCVEAVAAGRAIEAVSSQWNPPCTPKQAFELFRKNDEKATALIQRSASAIANLIADLVIGLDVQKVVVGGSVGLAEGYLPLVKQYLNTMPHFYHCTVEQARHGQDAGLLGAAWWVADCLK
6JDA_2_k12
1
-8
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176
P02699
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
TdFdQdPpLvNdApDvDcVvRvSvYlLvHvKvAvVvDvFvIvSvDvYcYlKvScVvElSvMfPqVlLaPaNdVdKdPpGpYvLqQcDvEvLvRpApSdPdPdTpYdSdAdPdFvDvVvTvMvKvEcLcRvSpSrVvVpPrGhMdTrHdWlAlShPlNfFeFfAdFqFfPrSqTaNaSdApAlAqIvAvGqDvLvIvAlSvAvMvNvTqVwGfFlTdWcQvAsSpPvAcAlTqEvMlElVqLvAlLlDvWvLlAcQvMlLlNvLpPdTcSlFfMhNcGvRvGhTqGkGgGkVdIkLdGqTdTvSlEqAlMlLlVlTvLlVl...
TFQPLNADDVRSYLHKAVDFISDYYKSVESMPVLPNVKPGYLQDELRASPPTYSAPFDVTMKELRSSVVPGMTHWASPNFFAFFPSTNSAAAIAGDLIASAMNTVGFTWQASPAATEMEVLALDWLAQMLNLPTSFMNGRGTGGGVILGTTSEAMLVTLVAARDAALRRSGSDGVAGLHRLAVYAADQTHSTFFKACRLAGFDPANIRSIPTGAETDYGLDPARLLEAMQADADAGLVPTYVCATVGTTSSNAVDPVGAVADVAARFAAWVHVDAAYAGSACICPEFRHHLDGVERVDSISMSPHKWLMTCLDCTCLYVR...
6KHO_2_k12
0
-3.1
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176
A0A024B7W1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6QPE_1_k12
0
-2
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s717
O50657
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
AdMdKdNfFdRdLdSdEpKvErVlKvTvLvAcKvRvIdPpTdPwFfLkVaAfSeLlDvKvVlEvEvNlYvQvFlMlRcRvHlLqPvRqAaGaVaFaYaAaMcKlAfNpPvTdPlEvInLvSlLsLcAvGvLvGvShHaFhDeVdAaSaAlGvEsMlEvIsLvHvEvLvGpVdDaGlSvQsMyIeYnAeNnPqVdKyDdApRrGrLlKqAsAcAlDvYrNvVnRqReFyTeFhDaDdPpSvEvIlDvKvMnAcKvAsVdPaGqAgDeVyLaVyReIaAaVfReNaNpKfAaLlVfDrLpNrTpKvFhGhAhPhVlEvEcAr...
AMKNFRLSEKEVKTLAKRIPTPFLVASLDKVEENYQFMRRHLPRAGVFYAMKANPTPEILSLLAGLGSHFDVASAGEMEILHELGVDGSQMIYANPVKDARGLKAAADYNVRRFTFDDPSEIDKMAKAVPGADVLVRIAVRNNKALVDLNTKFGAPVEEALDLLKAAQDAGLHAMGICFHVGSQSLSTAAYEEALLVARRLFDEAEEMGMHLTDLDIGGGFPVPDCKGLNVDLAAMMEAINKQIDRLFPDTAVWTEPGRYMCGTAVNLVTSVIGTKTRGEQPWYILDEGIYGCFSGIMYDHWCYPLHCFGKGNKKPSTFG...
5GJO_2_k12
1
-8
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753
P19235
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdAdDdPpKvFvElSvKvAvAvLvLvAcAvRvGpPpElEaLfLaCwFaTdEaRaLqElDkLiVkCtFkWhEwEdAaAdSdAdGpVdGaPqGvQfYkSwFkSwYkQdLwEdDpEdPdWiKdLtCfRrLwHhQwAdPaThApRvGgAiViRmFiWmCgSiLdPdTsAvDpTrSdSaFpVtPkLmEwLiRfVmTaAtAnSvGrAhPgRrYdHiRdViIdHgIhNlEaVaVyLaLyDaAfPwVaGdLwVdAwRdLqAdDpEvSdGlHkViVkLiRfWtLhPaPgPpEpThPdMdTqSqHqIkRwYkEkVkDaVkSqAfGdQpGp...
SADPKFESKAALLAARGPEELLCFTERLEDLVCFWEEAASAGVGPGQYSFSYQLEDEPWKLCRLHQAPTARGAVRFWCSLPTADTSSFVPLELRVTAASGAPRYHRVIHINEVVLLDAPVGLVARLADESGHVVLRWLPPPETPMTSHIRYEVDVSAGQGAGSVQRVEILEGRTECVLSNLRGRTRYTFAVRARMAEPSFGGFWSAWSEPVSLLTPSDL
6MOJ_1_k12
0
-3.6
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174
P28482
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4G6O_1_k12
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447053
Q8DIV4
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1ELV_2_k12
0
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1112
P18946
[CH0][=Branch1][C][=OH0][Branch1][Branch1][CH2][CH2][CH1][=OH0][OH0][H]
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1O6F_1_k12
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s1133
P07014
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COC1=C(OC)C(O)=C(C)C(CCC(C)CCC=C(C)C)C1=O
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1NEK_5_k12
1
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174
Q5HII6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7WPL_1_k12
0
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753
P13726
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DPA_2_k12
0
-3.3
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8117
Q0TR53
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3OP1_2_k12
0
-3
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62551
O33469
[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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DDDDKKTNWLKRIYRVRPCVKCKVAPRDWKVKNKHLRIYNMCKTCFNNSIDIGDDTYHGHVDWLMYADS
2P09_2_k12
0
-2.7
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6329
P40332
[CH3][NH0][Branch1][C][H][H]
CN
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FQVLFVLTILTLISGTIFYSTVEGLRPIDALYFSVVTLTTVGETPPPQTDFGKIFTILYIFIGIGLVFGFIHKLAVNVQLPLFVLTILTLISGTIFYSTVEGLRPIDALYFSVVTLTTVGETPPPQTDFGKIFTILYIFIGIGLVFGFIHKLAVNVQLPSILS
4RO2_3_k12
0
-1.7
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90655273
P18356
[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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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5CA1_3_k12
2
-5.2
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s723
Q8N4Q0
[C@H1][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][C@H1][Branch2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][OH0][CH2][CH2][NH0][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH1][=CH1][Ring1][#C][OH0][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][FH0][=CH0...
C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
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ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMVVPLYDLLLEMLDAHRLHA
1YIN_1_k12
1
-11.4
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s736
P35991
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NCN1CCC[C@@H](N2NC(c3ccc(Oc4ccc(F)cc4F)cc3)C(C(N)=O)=C2N)C1
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WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIREGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSEAAEHIAQGLRLYRPHLASERVYTIMYSCWHEKADERPSFKILLSNILDVMD
6MNY_1_k12
1
-10.4
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s850
P11609
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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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VKYTDAQIQRLREYGNGTYEQKVFEDLASRDAAFSKEMSVASTDNEKKIKGMIANPSRHGLTQLMNDIADALVAEGFIEVRTPIFISKDALARMTITEDKPLFKQVFWIDEKRALRPMLAPNLYSVMRDLRDHTDGPVKIFEMGSCFRKELEEFTMLSLCDMGPRGDATEVLKNYISVVMKAAGLPDYDLVTIDVEINGQEVCSAAVGPDVHEPTSGAGFGLERLLTIREKYSTVKKGGASISYLNGAKIN
8DQJ_1_k12
1
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75577978
P40859
[CH1][=CH1][CH0][Branch2][Ring1][N][CH0][=CH1][CH1][=CH0][Branch2][Ring1][C][CH1][=CH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][SH0][Ring1][Branch2][OH0][Ring1][=C][=CH1][CH0][=CH0][Ring2][Ring1][Ring2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][CH1][=...
NC(=O)c1cccc2cc(-c3ccc(C=C4SC(=O)NC4=O)o3)ccc12
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EPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIGGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
3QF9_1_k12
1
-10.7
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753
Q08011
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4GKY_1_k12
0
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767
Q46509
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
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4USA_1_k12
0
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s354
O60885
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COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1NC1NC=C2[C@H](N1)N(C1CCC1)c1ccccc1C(=O)N2C
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6CIY_2_k12
1
-9.1
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174
P17597
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4G1K_1_k12
0
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8GN2_4_k12
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753
P63335
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6JFJ_4_k12
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118398858
P39131
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4LRB_2_k12
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90655273
P00549
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6QE8_2_k12
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A0A5R8T042
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4HBU_2_k12
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s759
P00514
[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][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][C@H1][Ring1][=Branch2][C@H1][Ring1][N][OH0][H]
NC1=C2NCN([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[C@H]3O)C2NCN1
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EEDAASYVRKVIPKDYKTMAALAKAIEKNVLFSHLDDNERSDIFDAMFPVSFIAGETVIQQGDEGDNFYVIDQGEMDVYVNNEWATSVGEGGSFGELALIYGTPRAATVKAKTNVKLWGIDRDSYRRILMGSTLRKRKMYEEFLSKVSILESLDKWERLTVADALEPVQFEDGQKIVVQGEPGDEFFIILEGSAAVLQRRSENEEFVEVGRLGPSDYFGEIALLMNRPRAATVVARGPLKCVKLDRPRFERVLGPCSDILKRNIQQYNSFVS
4MX3_1_k12
1
-9
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