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
s418
P14735
[NH0][Branch1][C][H][C@@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][P][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2][NH0][Branch1][C][H][CH1][Ring1][P][NH0][Ring2][Ring1][O][H]
COc1cc(C2=CC=C3C(NN[C@H]3c3ccccc3)N2)ccc1O
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PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS
3T9I_1_k12
1
-11.4
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444205
P0DTC1
[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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3JWO_1_k12
0
-4.5
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s680
Q92918
[ClH0][CH0][=CH0][Branch2][Ring1][=C][CH0][=CH0][Branch1][C][FH0][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=OH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][#C][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring2][Ring1][=Branch1][C@@][Branch1][O][CH2][CH2][C@@H1][Branch1][...
CN(C)C(=O)c1c(N)ccc(C2=C(Cl)C3=C(NC2)NC[C@]32CC[C@@H](O)C2)c1F
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VDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKGDLVALKMVKMEVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNG
7R9T_1_k12
1
-10.4
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Q57564
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446996
P0C0Y9
[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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4BH3_7_k12
0
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679
Q6DHI5
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3RXU_1_k12
0
-2
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8200
P47122
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3OVR_1_k12
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2JEN_4_k12
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A0A0E4AFG7
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6UQY_2_k12
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445395
253614
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7OBZ_1_k12
1
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159055
P06276
[OH0][=CH0][C@][Branch1][C][CH3][CH2][CH2][C@H1][Branch1][Ring2][CH2][Ring1][#Branch1][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2
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4G3R_1_k12
2
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s1093
P40859
[CH1][Branch2][Ring1][Branch1][OH0][CH2][CH2][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][NH0][Branch1][C][H][NH0][Ring2][Ring1][Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C(O)C1=CNN(c2ccccc2)C1OCCCc1c[nH]c2ccccc12
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6QMH_1_k12
1
-9.1
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125132
B5GMG2
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
SdSdMkSqYkSdWwTdGpAdLaIfTdPaCpGdPdEdEdEdKaLdPpIdNqPvLlScNcSqLfLfRpYqHlNvKqVkYdCkTaTaSsKvSlAaSvQvRqAvKvKvVlTtFdDdRaTfQaVdLdDdApHlYlDvSvVlLlKvDlIlKlLvAlAlSaKvVdSaAfReLfLdTpLlQlQrAlClQlLvTpPdPdHqSpAdRaSfKpYqGpFgGrAsKvEcVsRnSvLvSpGpRsAlVsNvHvIlKvSvVvWlKvDcLlLlEvDpPlQaTaPaIaPeTkTaIkMgAfKdNiEaVmFaCgVfDdPvAvKvGpGgKdKdPhAtRdLi...
SSMSYSWTGALITPCGPEEEKLPINPLSNSLLRYHNKVYCTTSKSASQRAKKVTFDRTQVLDAHYDSVLKDIKLAASKVSARLLTLQQACQLTPPHSARSKYGFGAKEVRSLSGRAVNHIKSVWKDLLEDPQTPIPTTIMAKNEVFCVDPAKGGKKPARLIVYPDLGVRVCEKMALYDITQKLPQAVMGASYGFQYSPAQRVEYLLKAWAEKKDPMGFSYDTRHFDSTVTERDIRTEESIYQACSLPEEARTAIHSLTERLYVGGPMFNSKGQTCGYRRCRASGVLTTSMGNTITCYVKALAACKAAGIVAPTMLVCGDD...
4WTI_1_k12
0
-3.5
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5232593
Q8WWQ0
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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4PKD_1_k12
0
-2.3
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177
P41261
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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3PT7_1_k12
0
-1.9
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11635
Q8CDM1
[CH2][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCC
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4PV1_5_k12
0
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s144
P04629
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
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SNAMSGESARSLGKGSAPPGPVPEGSIRIYSMRFCPFAERTRLVLKAKGIRHEVININLKNKPEWFFKKNPFGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMILELFSKVPSLVGSFIRSQNKEDYAGLKEEFRKEFTKLEEVLTNKKTTFFGGNSISMIDYLIWPWFERLEAMKLNECVDHTPKLKLWMAAMKEDPTVSALLTSEKDWQGFLELYLQNSPEACDYGLSNAMSGESARSLGKGSAPPGPVPEGSIRIYSMRFCPFAERTRLVLKAKGIRHEVININLKNKPEWFFKKNPFGLVP...
6MHD_3_k12
0
-4.8
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753
Q9HWR3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3OW1_1_k12
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1KZN_1_k12
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176
P05087
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4RK2_1_k12
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176
P63481
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4A3Q_1_k12
0
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s651
P09382
[NH0][Branch2][Ring1][N][CH0][=Branch1][C][=OH0][C@@H1][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][Ring1][=N][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][=CH1][CH1][=CH0][Branch1][P][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][=B...
CC(=O)NS(=O)(=O)c1ccc([C@@H](C)NC(=O)[C@H]2C=C(c3ccccc3)NN2C)cc1
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VLISDSLDPCCRKILQDGGLQVVEKQNLSKEELIAELQDCEGLIVRSATKVTADVINAAEKLQVVGRAGTGVDNVDLEAATRKGILVMNTPNGNSLSAAELTCGMIMCLARQIPQATASMKDGKWERKKFMGTELNGKTLGILGLGRIGREVATRMQSFGMKTIGYDPIISPEVSASFGVQQLPLEEIWPLCDFITVHTPLLPSTTGLLNDNTFAQCKKGVRVVNCARGGIVDEGALLRALQSGQCAGAALDVFTEEPPRDRALVDHENVISCPHLGASTKEAQSRCGEEIAVQFVDMV
6RJ2_1_k12
1
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s677
Q09LX1
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NNNC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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6FRP_2_k12
2
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78225628
P0DTC2
[CH2][Branch1][=N][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
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7B73_2_k12
2
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123991
Q01594
[CH0][=Branch1][C][=CH2][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H]
C=C(N)C(=O)O
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1LK9_5_k12
0
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17472
P0DTC1
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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4JK6_2_k12
0
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170452584
P01724
[NH0][Branch1][Ring1][CH2][CH3][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Ring1][N][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H]
CCN1c2ccccc2NC1NC(C)=O
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7BDG_1_k12
1
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174
P22455
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PUT_1_k12
0
-2.8
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444205
Q57923
[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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7FC3_1_k12
0
-4.5
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s630
Q59560
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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PDREKALELAMAQIDKNFGKGSVMRLGEEVRQPISVIPTGSISLDVALGIGGLPRGRVIEIYGPESSGKTTVALHAVANAQAAGGIAAFIDAEHALDPEYAKKLGVDTDSLLVSQPDTGEQALEIADMLVRSGALDIIVIDSVAALVPRAEIEGEMGDSHVGLQARLMSQALRKMTGALNNSGTTAIFINQLEKIGVMFGSPETTTGGKALKFYASVRLDVRRIETLKDGTDAVGNRTRVKVVKNKVSPPFKQAEFDILYGQGISREGSLIDMGVEHGFIRKSGSWFTYEGEQLGQGKENARKFLLENTDVANEIEKKIK...
2OEP_1_k12
1
-8.8
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s148
Q5TJG6
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CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41C[N@@H+]2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2.[HH]
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ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMP...
7DJI_2_k12
1
-15.6
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445184
P01857
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3WN5_3_k12
0
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8200
P56373
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5SVJ_2_k12
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753
Q02127
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3W7R_2_k12
0
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P00396
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5VVC_3_k12
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124886
G0S7B6
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2JL4_1_k12
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8058
Q6ZJ05
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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GMTQLALIGLWIGFIGMVIGAVIFGQKAVAMRRKEGMEFPLKSFFIVLWAGALYLTMILGETVTPVQTVFWGRYVDWVVTTPVLLLDLGVLAGLRPKLIAGVIAADIFMILTGLVATLEAPPTSYLWYIISCGAFIAILASLLTEFTASAARRNVRVNNLFLKLRNYLIVLWICYPIVWLLGAEAFKIIPTGVEVVIYAIIDIAAKVGFGLILTSAAPEILAQASN
6LM1_2_k12
0
-2.9
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6337945
Q8Y8D7
[NH0][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][C@H1][Ring1][=Branch2][CH2][CH0][Ring1][O][=OH0]
O=C(O)[C@@H]1CC[C@H]2CC(=O)N21
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4OJ8_1_k12
1
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753
O52538
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3PB2_1_k12
0
-3
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s481
P19139
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90655273
P08246
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OS(O)(O)CCN1CCOCC1
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5A8Y_3_k12
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8117
P42574
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6VPQ_1_k12
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444205
Q4D3W2
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3ZUD_1_k12
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s299
O67099
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3TNL_1_k12
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s647
O66496
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8OZW_2_k12
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176
P01901
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2V2K_1_k12
0
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17472
P05311
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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4QL0_4_k12
2
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612
Q15X88
[CH1][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
CC(O)C(=O)O
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MTQLDTWLANTKPLIPVIVIDDLVHAIPMAKALVAGGVHLLEVTLRTEAGLAAISAIKKAVPEAIVGAGTVCTADDFQKAIDAGAQFIVSPGLTPELIEKAKQVKLDGQWQGVFLPGVATASEVMIAAQAGITQLKCFPASAIGGAKLLKAWSGPFPDIQFCPTGGISKDNYKEYLGLPNVICAGGSWLTESKLLIEGDWNEVTRRASEIVKLSDI
3VCR_1_k12
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s721
P07621
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3EQ8_1_k12
1
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8900
P13000
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
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6GA6_7_k12
0
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8117
Q13449
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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ANLISFTFKKFNETNLILQRDATVSSGKLRITKAAENGVPTAGSLGRAFYSTPIQIWDNTTGTVASWATSFTFNLQAPNAASPADGLAFALVPVGSQPKDKGGFLGLFDSKNYASSNQTVAVEFDTFYNGGWDPTERHIGIDVNSIKSIKTTSWDFANGENAEVLITYDSSTNLLVASLVHPSQKTSFIVSERVDLTSVLPEWVSVGFSATTGLSKGYVETNEVLSWSFASKLSINKEDEENKLAIFNLEGKA
3UJO_4_k12
0
-3.1
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753
P00157
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6WRH_1_k12
0
-3
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60655566
P07550
[NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][CH2][CH2][NH0][Branch1][=Branch2][CH2][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][CH2][CH2][Ring1][#C]
CC(=O)N1CCN(Cc2cccs2)CC1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RHA_2_k12
2
-5.5
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753
Q66PF3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8HOK_1_k12
0
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174
P66134
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6U4Z_1_k12
0
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s509
P26718
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CS(=O)(=O)Nc1ccccc1C[NH3+]
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7FMA_1_k12
0
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s567
P61823
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NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]4C[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]3O)C2NCN1
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1QHC_1_k12
1
-7.6
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220329
Q6N8N2
[CH0][Branch1][Ring1][SH0][CH3][=CH1][CH0][Branch1][=Branch1][CH0][Branch1][C][OH1][=OH0][=CH1][CH1][=CH1][Ring1][O]
CSc1cccc(C(=O)O)c1
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TIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDP...
6PQD_1_k12
2
-6.2
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s585
P42577
[CH0][Branch2][Ring2][O][CH0][=CH1][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][Branch2][Ring1][=Branch2][NH0][Branch2][Ring1][Ring2][CH0][Branch1][S][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][FH0][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][=OH0][H][=CH1][Ring2][Ring1][Branch1][=CH1][CH0][=CH0][Branch2][Ring1][=N][...
Cn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)c3ccn(C(C)(C4C=CC=CN4)C4C=CC=CN4)c3c2)cc(NC(=O)Nc2ccccc2F)c1=O
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7RUH_1_k12
1
-9.8
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P50750
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3HC3_1_k12
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90655273
P00431
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OS(O)(O)CCN1CCOCC1
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4JMB_1_k12
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8117
P80043
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7A3E_2_k12
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753
P30376
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6O51_1_k12
0
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82313
P31947
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5I77_2_k12
0
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174
Q27797
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7M4H_1_k12
0
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Q01063
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Q5T0W9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QHL_1_k12
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s164
P13254
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1OIY_1_k12
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s87
P30043
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1HE4_2_k12
1
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11040833
P50429
[CH2][C@H1][Branch1][Ring1][OH0][H][C@H1][OH0][CH2][C@H1][Branch1][=Branch1][C@@H1][Ring1][Branch1][OH0][H][OH0][Ring1][N]
O[C@@H]1[C@@H]2OC[C@H]1OC[C@@H]2O
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6B0K_1_k12
0
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
5S49_2_k12
0
-2.3
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130215601
F6RQL9
[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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AVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLLARHGRQHTIMPSKVNYQANIWALKEEGCTHVIVTTACGSLREEIQPGDIVIIDQFIDRTTMRPQSFYDGSHSCARGVCHIPMAEPFCPKTREVLIETAKKLGLRCHSKGTMVTIEGPRFSSRAESFMFRTWGADVINMTTVPEVVLAKEAGICYASIAMATDYDCWAVSVDRVLKTLKENANKAKSLLLTTIPQIGSTEWSETLHNLKNMAQFSVLLP
1CB0_1_k12
2
-6.5
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s763
P94548
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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ITGVRQIELWRRDDLQHPRLDEVAEEVPVALVYNGISHVVMMASPKDLEYFALGFSLSEGIIESPRDIFGMDVVPSCNGLEVQIELSSRRFMGLKERRIGKPVQPLPFTQTFDLNKLDDALRHLNDFQPVGQLTGCTHAAAWMLPSGELVGGHEDVGRHVALDKLLGRRSQEGESWQQGAVLVSSRASYEMVQKSAMCGVEILFAVSAATTLAVEVAERCNLTLVGFCKPGRATVYTHPQRLSN
4PDE_1_k12
0
-4
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1943
Q8Y8D7
[CH0][Branch1][C][CH3][=Branch2][Ring1][#Branch1][=CH1][CH2][OH0][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH2][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][H][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC(C)=CCCC(C)=CCCC(C)=CCONC(=O)CP(=O)(O)O
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1D8E_2_k12
1
-8.6
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192876
Q8BHN3
[CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][=N]
OC[C@H]1OCC[C@@H](O)[C@@H]1O
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5HJO_8_k12
2
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679
Q92PX0
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
7GKS_1_k12
0
-1.9
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448077
Q8I566
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4OYT_1_k12
1
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444205
P25321
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1M1X_2_k12
0
-4.1
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985
P02768
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)O
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7WLF_1_k12
2
-6.5
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s576
Q9K0U9
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CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
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1S3Z_2_k12
1
-8
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445395
P18031
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH0][Branch1]...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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MDALELLINRRSASRLAEPAPTGEQLQNILRAGMRAPDHKSMQPWHFFVIEGEGRERFSAVLEQGAIAAGSDDKAIDKARNAPFRAPLIITVVAKCEENHKVPRWEQEMSAGCAVMAMQMAAVAQGFGGIWRSGALTESPVVREAFGCREQDKIVGFLYLGTPQLNVPDPTPFVTYFMDALELLINRRSASRLAEPAPTGEQLQNILRAGMRAPDHKSMQPWHFFVIEGEGRERFSAVLEQGAIAAGSDDKAIDKARNAPFRAPLIITVVAKCEENHKVPRWEQEMSAGCAVMAMQMAAVAQGFGGIWRSGALTESPVVR...
3BM1_1_k12
1
-10.8
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177
O94925
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3IG7_1_k12
0
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s299
P33517
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1MFP_2_k12
1
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s558
P18031
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4HE8_1_k12
2
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s648
P43379
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3GRT_1_k12
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5VZD_2_k12
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70931
Q97UL5
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COCCOCCOCCOCCOCCOC
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s551
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7U4B_1_k12
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174
P24941
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6C89_1_k12
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18609349
Q6RUF5
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4D71_4_k12
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s223
Q945K2
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3GDP_3_k12
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11005
P18946
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8RCP_2_k12
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s219
Q3YX77
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NC1C=CN([C@H]2CC[C@H](COP(O)O)O2)C(=O)N1
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3RR7_3_k12
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168645
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdSaMaKfLlAlEpLdTaLdEdSlDqDfFfIdTaSvDvKvLvFqNvFlCqKvSpTdIpFlGqAeKhYeVeKaTcDvFqIvKvFpRpQpYdQlYqIwVtSwNnCcGcWvRvDhDtTgDdViVdFrLlElNsTgPqVeLyVeTyGdHpSdDlYdDaIdSeEpRvEnIvDsIsIlRpLsPpNsIhRqAaWyFeCyQqNqRhNaIyPpHdPpKrVyIhSyFaPaLnGtIfTqNqKlDvEpPpNpSdEpIlHsRvIqIrGrNpTsDvRlIlLnEvVlSlKpTpPdKqEaIaKpNaLaVeYeMeNeIdTdVcKqNqFpPvEvEaRv...
GSMKLAELTLESDDFITSDKLFNFCKSTIFGAKYVKTDFIKFRQYQYIVSNCGWRDDTDVVFLENTPVLVTGHSDYDISEREIDIIRLPNIRAWFCQNRNIPHPKVISFPLGITNKDEPNSEIHRIIGNTDRILEVSKTPKEIKNLVYMNITVKNFPEERQRIVDLYSDKSWVTIGKGEVSEEGHRKFLEDMYAHKFCFAPRGNGIDTHRLWESLYLRTIPIVKKHIAMEQFTDLPILFVNDWENITEEYLNEQYDIIMAKDWNLDKLKIDYWYQKILEYSGSMKLAELTLESDDFITSDKLFNFCKSTIFGAKYVKTDF...
8ASA_1_k12
0
-2.3
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679
P08716
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGpKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNpPpNdYsEvDvLsLvIvRpKdSdNqHvNsFmLwViQgArGpNpVdQtLwRgVfIdGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrShPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYdDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GMU_1_k12
0
-1.9
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753
P00489
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdTpSdRdTaPqAwTfVfVqEfKfLcTfGaPfDlAgPpNqNpTcWqGfRqWaDqIfKhAfTwDdLfGqIaMwWeDdDqGvApGqHkViLkTtAkFtGaDwTgFfGgNdSqWaTdGfPqGfGdGdAgPdPpNnGrNpWtRaSgNmVwLmVfRmSfSnDdGlDdLpAnDnGhMtLhFtDdWdAtAqQhGdPpQrGsVhAtRhEhIqIdPdSfKpKcIdNaGqVqEfInThTkIgPwTqThGwIySyVdGdKqRkQiYkLtGkFiMwSgVwKnQhWaGdPpPaGqVdWgDaTtNqFwAiGfImAwYmSdDnDpGsGpGnThWi...
TTSRTPATVVEKLTGPDAPNNTWGRWDIKATDLGIMWDDGAGHVLTAFGDTFGNSWTGPGGGAPPNGNWRSNVLVRSSDGDLADGMLFDWAAQGPQGVAREIIPSKKINGVEITTIPTTGISVGKRQYLGFMSVKQWGPPGVWDTNFAGIAYSDDGGGTWKVSDTRWENADGHDPFQMQAWVQKGGTIYVFGTQNGRNGPASVAKVPASKLLDKSAFRYWNGTDWSRKESDAVPVMDAPMSEMSVQYDAYSKRFLMMTLSGEDIIMRTATAPEGPWTPAQTVASSTDYPALYGGYFHPWNKDGEIYFTMSQWNPYNVYLM...
8HHV_1_k12
0
-2.9
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