Datasets:
SupraBench
/
SupraDB-LigandScore

Dataset card Data Studio Files
xet
 Community
1
inchikey
stringlengths
27
27
name
stringlengths
8
41
smiles
stringlengths
1
323
source
stringclasses
3 values
S_charge
float64
0
0.35
S_hydrophobic
float64
0.12
0.99
S_rigidity
float64
0
1
S_desolvation
float64
0
0.95
S_packing
float64
0
1
S_shape
float64
0.11
1
S_conformer_diversity
float64
0
1
S_boltzmann_concentration
float64
0.3
1
S_bad
float64
0
0.97
ZZRJUKUTNLCDOY-UHFFFAOYSA-N
ZZRJUKUTNLCDOY
C1=CC23OC2(C1)C1OC13
qm9
0
0.602059
1
0.851574
0.356445
0.921599
0.675757
0.909538
0.022384
ZZRKJQRKGZVTBD-UHFFFAOYSA-N
ZZRKJQRKGZVTBD
CC(C)C(=O)Nc1ccc2c(c1)nc(CCN1CCN(c3ccccc3)CC1)n2C
geom_drugs
0
0.864572
0.301194
0.581759
0
0.245842
0.261138
0.997589
0.389054
ZZRKUYUTTGDFAH-QPJJXVBHSA-N
ZZRKUYUTTGDFAH
O=c1cc(CN2CCN(C/C=C/c3ccccc3)CC2)c2cc(O)ccc2o1
geom_drugs
0
0.856355
0.367879
0.538424
0.000057
0.398113
0.114306
0.995409
0.307874
ZZRLCOGBTPNMOF-UHFFFAOYSA-N
ZZRLCOGBTPNMOF
CC1(C#N)CN1CC=O
qm9
0
0.545138
0.67032
0.691363
0.559694
0.86743
0.424028
0.904218
0.159083
ZZRLGUULQJXLMC-UHFFFAOYSA-N
ZZRLGUULQJXLMC
O=C1CCOC2CCC12
qm9
0
0.628014
1
0.843565
0.550369
0.913066
0.565839
0.554478
0.045965
ZZRLNNWSTVXCJK-UHFFFAOYSA-N
ZZRLNNWSTVXCJK
CN(C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
geom_drugs
0
0.791096
0.449329
0.380836
0.003593
0.767346
0.236558
0.667129
0.230156
ZZRMLNXVUYPBCR-UHFFFAOYSA-N
ZZRMLNXVUYPBCR
COc1ccc(OC)c(CN2CCCC(C(=O)c3sccc3C)C2)c1
geom_drugs
0
0.876432
0.301194
0.742977
0.000315
0.508359
0.076742
0.991105
0.326315
ZZRMRUZEDCYQQJ-UHFFFAOYSA-N
ZZRMRUZEDCYQQJ
CC(=O)Nc1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1
geom_drugs
0
0.818831
0.449329
0.127083
0.032427
0.332641
0.498302
0.34977
0.612341
ZZRNDOYZVSZLEK-UHFFFAOYSA-N
ZZRNDOYZVSZLEK
CCCN(CC1CC1)C(=S)Nc1ccc(C(C)=O)cc1
geom_drugs
0
0.863345
0.301194
0.799472
0.021304
0.608341
0.303259
0.797411
0.317239
ZZRNLZBYRRZEFP-UHFFFAOYSA-N
ZZRNLZBYRRZEFP
CCCN(CCC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=C(C#N)C#N
geom_drugs
0
0.846743
0.246597
0.008938
0.000001
0.665647
0.125525
0.676986
0.76347
ZZRNSKNKGXSBFS-UFFVCSGVSA-N
ZZRNSKNKGXSBFS
CN1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C#N)C1
geom_drugs
0
0.853823
0.67032
0.55996
0.019115
0.507503
0.417398
0.806382
0.219122
ZZROCLXZUPWPLB-GZTJUZNOSA-N
ZZROCLXZUPWPLB
CCn1c2ccccc2c2cc(/C(C)=N/O)ccc21
geom_drugs
0
0.876089
0.67032
0.75473
0.226978
0.72901
0.580331
0.41288
0.178701
ZZROMNDBNOBWTR-UHFFFAOYSA-N
ZZROMNDBNOBWTR
Cc1cc(OC(=O)c2ccccc2C(F)(F)F)c([N+](=O)[O-])c(=O)[nH]1
geom_drugs
0
0.797525
0.548812
0.107647
0.078211
0.764434
0.441413
0.572734
0.477644
ZZROOEOLWHVOHQ-UHFFFAOYSA-N
ZZROOEOLWHVOHQ
CCNC(=O)N(C)CC
qm9
0
0.589634
0.67032
0.799472
0.794328
0.838403
0.479696
0.47938
0.182352
ZZRPFPOMYRGIMI-UHFFFAOYSA-N
ZZRPFPOMYRGIMI
C=CC[N+]1(CC=C)CCOCC1
geom_drugs
0.175
0.735828
0.449329
0.926797
0.936819
0.967399
0.298128
0.999936
0.149281
ZZRPIBNLKLVONI-UHFFFAOYSA-N
ZZRPIBNLKLVONI
CCOC1C2C=CC1C2
qm9
0
0.707523
0.67032
0.926797
0.686765
0.853879
0.441544
0.374533
0.164209
ZZRQXDLVBSYPCR-UHFFFAOYSA-N
ZZRQXDLVBSYPCR
COc1ccccc1NC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
geom_drugs
0
0.75981
0.449329
0.040291
0.006512
0.324232
0.436253
0.987165
0.576142
ZZRRWAPXFVQFLQ-UHFFFAOYSA-N
ZZRRWAPXFVQFLQ
N#CC1(C2COC2)CO1
qm9
0
0.54566
0.818731
0.673157
0.470592
0.891369
0.495646
0.338062
0.100845
ZZRVRSFOYHNJEI-UHFFFAOYSA-N
ZZRVRSFOYHNJEI
CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2ccncc2)c1C
geom_drugs
0
0.801706
0.449329
0.258649
0.037271
0.647141
0.464117
0.966676
0.34305
ZZRVUHQWCXMMAK-UHFFFAOYSA-N
ZZRVUHQWCXMMAK
CC(C)(C)NS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3
geom_drugs
0
0.847323
0.67032
0.47552
0.007579
0.698134
0.256197
0.899408
0.17775
ZZRXTAYGGQAGKL-CMDGGOBGSA-N
ZZRXTAYGGQAGKL
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1cccc(Cl)c1
geom_drugs
0
0.855434
0.246597
0.218744
0.000137
0.379947
0.208982
0.998049
0.481931
ZZRYHPWZJVCGSN-UHFFFAOYSA-N
ZZRYHPWZJVCGSN
C1CC23CC(C4CC42)C13
qm9
0
0.765021
1
0.952574
0.000335
0.736537
1
1
0
ZZRYTMPLHWWCFF-UHFFFAOYSA-N
ZZRYTMPLHWWCFF
C1=CC23OCC2NC3C1
qm9
0
0.597449
1
0.874022
0.475461
0.892462
0.669053
0.320239
0.052091
ZZRZBDLEFNNYJS-UHFFFAOYSA-N
ZZRZBDLEFNNYJS
N#CC1=CCC(CO)C1
qm9
0
0.614069
0.818731
0.689761
0.568117
0.825736
0.590891
0.68106
0.160687
ZZRZQPGGEPDNPW-UHFFFAOYSA-N
ZZRZQPGGEPDNPW
CS(=O)(=O)c1ccc2nc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)sc2c1
geom_drugs
0
0.796047
0.449329
0.080173
0.000114
0.348299
0.385553
1
0.498901
ZZRZZGZDCJSLGG-UHFFFAOYSA-N
ZZRZZGZDCJSLGG
CC(C=O)N1CC1(C)C
qm9
0
0.631185
0.67032
0.880376
0.772889
0.88126
0.356173
0.707237
0.146014
ZZSABVHYZGWCKT-UHFFFAOYSA-N
ZZSABVHYZGWCKT
CC12CCC1(O)C(O)C2
qm9
0
0.592051
1
0.726513
0.647655
0.946676
0.442934
0.987028
0.017396
ZZSBFYCJHLWUNQ-UHFFFAOYSA-N
ZZSBFYCJHLWUNQ
CN(C)c1ccc2nonc2c1N
geom_drugs
0
0.600305
0.818731
0.399152
0.986671
0.862089
0.524468
0.719375
0.168652
ZZSCBMLJMLQWBJ-AATRIKPKSA-N
ZZSCBMLJMLQWBJ
CN1C(=O)C(O)(CC(=O)/C=C/c2ccco2)c2cc(Br)ccc21
geom_drugs
0
0.829327
0.449329
0.368769
0.019667
0.579286
0.353666
0.879659
0.270446
ZZSCDFNWKHTPIG-UHFFFAOYSA-N
ZZSCDFNWKHTPIG
O=C(Cc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2cccc(Cl)c2)CC1
geom_drugs
0
0.890327
0.548812
0.764588
0.000433
0.281258
0.420679
0.908071
0.295038
ZZSCWBQWLHDVTP-UHFFFAOYSA-N
ZZSCWBQWLHDVTP
Cc1cc(NC(=O)c2cc(F)c(F)cc2Cl)no1
geom_drugs
0
0.830829
0.67032
0.560576
0.641188
0.659471
0.635563
0.493978
0.212217
ZZSDJFFIIFZGJB-UHFFFAOYSA-N
ZZSDJFFIIFZGJB
CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1OCC
geom_drugs
0
0.84687
0.135335
0.269926
0.000002
0.267875
0.189978
1
0.521361
ZZSDOSQRNQXQJJ-UHFFFAOYSA-N
ZZSDOSQRNQXQJJ
O=C(c1ccc(C(F)(F)F)cc1)N1CCCCC1
geom_drugs
0
0.876308
0.818731
0.87916
0.440568
0.651777
0.367512
0.995478
0.186242
ZZSDQSYSCFALIH-UHFFFAOYSA-N
ZZSDQSYSCFALIH
O=CN1CC(=O)C1
qm9
0
0.452432
0.818731
0.756023
0.169937
0.771751
0.68184
0.3
0.182072
ZZSFCBBJINONKU-UHFFFAOYSA-N
ZZSFCBBJINONKU
FC(F)(F)c1cccc(NC(=S)Nc2cccc(NC(=S)Nc3cccc(C(F)(F)F)c3)n2)c1
geom_drugs
0
0.891485
0.449329
0.487378
0
0.622453
0
0.948271
0.184027
ZZSGAPIDBIVQPQ-UHFFFAOYSA-N
ZZSGAPIDBIVQPQ
Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ncccn12
geom_drugs
0
0.875968
0.449329
0.565988
0.000044
0.526783
0.244896
0.996251
0.231199
ZZSIUDKDCYQSAU-UHFFFAOYSA-N
ZZSIUDKDCYQSAU
C1CC(C2COCO2)O1
qm9
0
0.567062
0.818731
0.834174
0.527576
0.838869
0.504116
0.981189
0.140854
ZZSIUUHGEVZWCI-UHFFFAOYSA-N
ZZSIUUHGEVZWCI
O=C(NCc1ccccc1)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1
geom_drugs
0
0.823682
0.246597
0.20424
0.000001
0.313602
0.127133
0.97741
0.511425
ZZSNGKLXGMULLX-UHFFFAOYSA-N
ZZSNGKLXGMULLX
CCC1CCCCN1CCCNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1
geom_drugs
0
0.845731
0.201897
0.422017
0
0.466974
0
1
0.388711
ZZSNLWPLVMVJDW-UHFFFAOYSA-N
ZZSNLWPLVMVJDW
CCCNC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
geom_drugs
0
0.760912
0.367879
0.419701
0.032541
0.582212
0.176869
0.999528
0.338144
ZZSPSLAFRBUBTN-ZHACJKMWSA-N
ZZSPSLAFRBUBTN
Cc1ccc(N(C)S(=O)(=O)c2c(C)noc2/C=C/N(C)C)cc1
geom_drugs
0
0.81958
0.367879
0.417632
0.004972
0.624731
0.212106
0.872385
0.306796
ZZSPSWNGTOXIBQ-UHFFFAOYSA-N
ZZSPSWNGTOXIBQ
CC(=O)c1ccc(NC(=O)Cc2ccsc2)cc1
geom_drugs
0
0.832545
0.449329
0.666301
0.313669
0.594491
0.4182
0.535072
0.276519
ZZSPYNNOPVVHNV-UHFFFAOYSA-N
ZZSPYNNOPVVHNV
COc1cc(-c2nc3n(n2)C(c2ccncc2)C(C(N)=O)=C(C)N3)cc(OC)c1OC
geom_drugs
0
0.779886
0.301194
0.034875
0.000008
0.521638
0.123436
0.751305
0.55049
ZZSQYPPXJDRFAE-HKOYGPOVSA-N
ZZSQYPPXJDRFAE
COc1cccc(/C=C(/C(=O)OCC(=O)NC2CCCCCCC2)c2ccccc2)c1
geom_drugs
0
0.899382
0.246597
0.442382
0
0.415933
0
0.998196
0.366785
ZZSUPWUOSJQSBV-UHFFFAOYSA-N
ZZSUPWUOSJQSBV
CSc1ccccc1NC(=O)COc1nsnc1N1CCOCC1
geom_drugs
0
0.777255
0.301194
0.303857
0.003632
0.71589
0.188189
0.990807
0.336279
ZZSVJGIYMOXHCE-UHFFFAOYSA-N
ZZSVJGIYMOXHCE
CN(C)C(=O)CNC(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O
geom_drugs
0
0.707079
0.449329
0.125538
0.002159
0.504093
0.199475
0.886789
0.433534
ZZSVRRXTGNHXKH-HNNXBMFYSA-N
ZZSVRRXTGNHXKH
COc1ccccc1CNC(=O)N[C@@H](Cc1ccccc1)C(=O)O
geom_drugs
0
0.798865
0.246597
0.200528
0.005056
0.640377
0.178378
0.794468
0.429347
ZZSYGCAGGUDIEK-XBXARRHUSA-N
ZZSYGCAGGUDIEK
O=C1CC(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1Cc1cccs1
geom_drugs
0
0.837182
0.301194
0.69147
0.000017
0.307675
0.227746
0.81628
0.378905
ZZSYWHZKUMWDGW-UHFFFAOYSA-N
ZZSYWHZKUMWDGW
CCOC(=O)c1c(NC(=O)c2csc(C)c2)sc(C(C)=O)c1C
geom_drugs
0
0.837075
0.367879
0.348986
0.007116
0.6411
0.409759
0.998376
0.301744
ZZSZBKGLMBVVNI-UHFFFAOYSA-N
ZZSZBKGLMBVVNI
CC12CC(=O)N1C1CC12
qm9
0
0.61711
1
0.87916
0.499587
0.906338
0.531152
0.53043
0.047578
ZZSZDEWRPPKKKP-UHFFFAOYSA-N
ZZSZDEWRPPKKKP
CCOC1CC2CN2C1
qm9
0
0.630968
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0.915908
0.707478
0.856341
0.525423
0.792976
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ZZSZMPLLHHJKEH-UHFFFAOYSA-N
ZZSZMPLLHHJKEH
COC1C2OC(=O)C12O
qm9
0
0.437097
0.818731
0.552802
0.376392
0.896353
0.540461
0.352853
0.093001
ZZSZZRNJRUNDTK-UHFFFAOYSA-N
ZZSZZRNJRUNDTK
CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1
geom_drugs
0
0.81941
0.301194
0.263375
0.004844
0.323089
0.303692
0.874346
0.465971
ZZTAEHWHAKRXJL-UHFFFAOYSA-N
ZZTAEHWHAKRXJL
COC(=O)c1c(NC(=O)CN2C(=O)NC3(CCc4ccccc4C3)C2=O)sc2c1CCCCC2
geom_drugs
0
0.826644
0.449329
0.096172
0
0.481841
0.196657
1
0.423504
ZZTANJYSKUNJEO-UHFFFAOYSA-N
ZZTANJYSKUNJEO
CN(Cc1ccccc1)C(=O)NC1CCCCC1
geom_drugs
0
0.862331
0.548812
0.799472
0.14093
0.935334
0.23459
0.999977
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ZZTAOXAIHOIGNN-UHFFFAOYSA-N
ZZTAOXAIHOIGNN
CC1C(CO)C1(C)C#N
qm9
0
0.616701
0.818731
0.689761
0.689495
0.954095
0.397392
0.840025
0.056633
ZZTARYKQMTWHDP-UHFFFAOYSA-N
ZZTARYKQMTWHDP
Cn1nnnc1SCC(=O)N1CCN(c2cccc(Cl)c2)CC1
geom_drugs
0
0.765583
0.449329
0.411565
0.008178
0.443062
0.262803
0.836474
0.326262
ZZTCTWKNEWHEGW-UHFFFAOYSA-N
ZZTCTWKNEWHEGW
CC(C=O)COC(C)C
qm9
0
0.6501
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0.843565
0.822433
0.84053
0.416905
0.649142
0.244557
ZZTDOUFMOFPWGX-UHFFFAOYSA-N
ZZTDOUFMOFPWGX
Fc1ccc(CSc2nnc(-c3ccccn3)o2)cc1
geom_drugs
0
0.840705
0.449329
0.600968
0.239916
0.387773
0.355191
0.791068
0.338465
ZZTDSCSXJXTROK-UHFFFAOYSA-N
ZZTDSCSXJXTROK
O=C1NC(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1
geom_drugs
0
0.759456
0.449329
0.032863
0.015887
0.447265
0.261152
0.406022
0.651316
ZZTDUBUSCKVVBK-UHFFFAOYSA-N
ZZTDUBUSCKVVBK
Cc1ccc(CN2CCN(Cc3cccc4nccnc34)CC2CCO)cc1
geom_drugs
0
0.851819
0.301194
0.592787
0.000014
0.614126
0.154424
0.993931
0.25308
ZZTHWPQUISYKGD-UHFFFAOYSA-N
ZZTHWPQUISYKGD
O=C1CNCCOCO1
qm9
0
0.46951
1
0.650673
0.495541
0.92787
0.559247
0.807306
0.030384
ZZTJJLYEYKNHCR-UHFFFAOYSA-N
ZZTJJLYEYKNHCR
NC(=O)NC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1
geom_drugs
0
0.757456
0.449329
0.038199
0.019115
0.537095
0.205634
0.995801
0.504081
ZZTJJNZIPTZRAJ-UHFFFAOYSA-N
ZZTJJNZIPTZRAJ
CCCC1C2CC1(O)C2
qm9
0
0.69198
0.67032
0.879584
0.768956
0.85605
0.406953
0.408028
0.16767
ZZTJUULXBBRWCD-UHFFFAOYSA-N
ZZTJUULXBBRWCD
O=C(CSc1ccc2ccccc2c1Br)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
geom_drugs
0
0.880464
0.301194
0.200768
0
0.399119
0
0.999973
0.446133
ZZTKZVJSKGFVJV-UHFFFAOYSA-N
ZZTKZVJSKGFVJV
CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)N(C)c3ccccc3C(=O)O)c3ccccc3n2)c1
geom_drugs
0
0.882762
0.301194
0.169665
0
0.399779
0
0.998763
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ZZTMQFYXUCRZOR-UHFFFAOYSA-N
ZZTMQFYXUCRZOR
O=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1OS(=O)(=O)c1ccccc1
geom_drugs
0
0.821551
0.449329
0.261633
0.000557
0.768973
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geom_drugs
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geom_drugs
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ZZTWVMVMPCOEDL-UHFFFAOYSA-N
ZZTWVMVMPCOEDL
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ZZUBHVMHNVYXRR
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geom_drugs
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geom_drugs
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ZZUFCTLCJUWOSV-UHFFFAOYSA-N
ZZUFCTLCJUWOSV
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geom_drugs
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ZZUJUIBYOHKEAV
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CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)OCCO3)ccc21
geom_drugs
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ZZUMLXNMTABWPN-UHFFFAOYSA-N
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geom_drugs
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geom_drugs
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ZZUQGOZJKXPMCZ-UHFFFAOYSA-N
ZZUQGOZJKXPMCZ
CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(OC)ccc21
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ZZUQNIQGUAJCHE-UHFFFAOYSA-N
ZZUQNIQGUAJCHE
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ZZUQTSJNUCKLMC-UHFFFAOYSA-N
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ZZUQWNYNSKJLPI-UHFFFAOYSA-N
ZZUQWNYNSKJLPI
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ZZURJPDTSKXNRZ
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geom_drugs
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ZZUSUACXFWLSQT
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geom_drugs
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ZZUTUWOMGRMNDM
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ZZUUFZGULQUYPH
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geom_drugs
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