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
ZZYNENCKNHQTFR-UHFFFAOYSA-N
ZZYNENCKNHQTFR
Cc1ccc(N2C(=O)c3sc4nnc(C)c(=O)n4c3C2=O)cc1
geom_drugs
0
0.754943
0.818731
0.225832
0.085888
0.616254
0.578435
0.3
0.27879
ZZYNQNSYORMWBN-UHFFFAOYSA-N
ZZYNQNSYORMWBN
N#CCCCn1c(-c2ccccc2)noc1=O
geom_drugs
0
0.749023
0.449329
0.356405
0.648578
0.922097
0.41502
0.751401
0.218821
ZZYNWNXBCFOMCW-UHFFFAOYSA-N
ZZYNWNXBCFOMCW
N#CC1COC2CC12O
qm9
0
0.52106
1
0.583583
0.440029
0.941205
0.510574
0.90265
0.023007
ZZYOHGYYPGUXBV-UHFFFAOYSA-N
ZZYOHGYYPGUXBV
COc1ccc(NC(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)cc1OC
geom_drugs
0
0.820076
0.301194
0.197657
0.000051
0.535745
0.322037
0.814461
0.412179
ZZYOJZSBDYNRFZ-UHFFFAOYSA-N
ZZYOJZSBDYNRFZ
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nn2cnnc2)cc1
geom_drugs
0
0.725705
0.449329
0.134761
0.021259
0.704411
0.350486
0.910909
0.389349
ZZYQBUPVDMALPU-DEDYPNTBSA-N
ZZYQBUPVDMALPU
O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1ccco1
geom_drugs
0
0.853261
0.301194
0.452271
0.013215
0.247762
0.385728
0.939183
0.425931
ZZYQETUKMXBHSB-UHFFFAOYSA-N
ZZYQETUKMXBHSB
COCC1(O)CN(C)C1
qm9
0
0.538959
0.67032
0.796571
0.733236
0.897577
0.460733
0.866948
0.133376
ZZYQMABCMJVWAJ-UHFFFAOYSA-N
ZZYQMABCMJVWAJ
CCC1(C)CNC1=O
qm9
0
0.584296
0.818731
0.82419
0.502402
0.91304
0.444744
0.410639
0.076253
ZZYSJYAANFFYOZ-UHFFFAOYSA-N
ZZYSJYAANFFYOZ
COc1cc2c(cc1OC)C(c1ccc(-c3ccccc3Cl)o1)=NCC2
geom_drugs
0
0.901355
0.449329
0.690402
0.001194
0.70869
0.307962
0.778855
0.197014
ZZYTWDMPLKRDPU-UHFFFAOYSA-N
ZZYTWDMPLKRDPU
CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCSCC1
geom_drugs
0
0.82663
0.367879
0.658811
0.004048
0.710572
0.056124
0.991805
0.256826
ZZYUECRVTMOFHW-UHFFFAOYSA-N
ZZYUECRVTMOFHW
Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)n1
geom_drugs
0
0.797329
0.449329
0.27518
0.003026
0.509683
0.118131
0.999825
0.351451
ZZYXQDLTRUSZSU-UHFFFAOYSA-N
ZZYXQDLTRUSZSU
C1CN2CC3(CCC23)O1
qm9
0
0.619416
1
0.915018
0.559925
0.902068
0.522496
0.3
0.043423
ZZYXSDZGSTXXPQ-UHFFFAOYSA-N
ZZYXSDZGSTXXPQ
Cc1cc(Cl)ccc1OC(C)c1nnc(N)s1
geom_drugs
0
0.781129
0.548812
0.487128
0.392548
0.758284
0.348573
0.754813
0.201066
ZZYYFRAFJYDTHK-UHFFFAOYSA-N
ZZYYFRAFJYDTHK
COc1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1
geom_drugs
0
0.833268
0.367879
0.681245
0.003121
0.358703
0.30637
0.996453
0.352709
ZZYYKMIXOWRVBV-UHFFFAOYSA-N
ZZYYKMIXOWRVBV
CCC1(O)CC2(CN2)C1
qm9
0
0.599205
0.818731
0.7092
0.719804
0.850613
0.426527
0.792424
0.134467
ZZYZDNGAVFFXQF-UHFFFAOYSA-N
ZZYZDNGAVFFXQF
O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cc(Cl)cc(Cl)c1
geom_drugs
0
0.876002
0.367879
0.308423
0
0.25386
0.292107
0.998189
0.417066
ZZYZMLOFCKADHN-ZVHZXABRSA-N
ZZYZMLOFCKADHN
COc1ccc(/C=N/NC(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1
geom_drugs
0
0.864806
0.367879
0.387579
0.000086
0.534614
0.248109
0.999995
0.296502
ZZZADDQJEVAHSX-GVXSCFBNSA-N
ZZZADDQJEVAHSX
COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1cccc(OC)c1
geom_drugs
0
0.871273
0.246597
0.118366
0
0.477964
0.039721
0.988433
0.477537
ZZZBDFMMLNTZRI-UHFFFAOYSA-N
ZZZBDFMMLNTZRI
Clc1ccc(C[n+]2csc3ccccc32)cc1
geom_drugs
0.175
0.887664
0.67032
0.942999
0.448359
0.708988
0.418096
0.3
0.190671
ZZZBUNYMYULKON-UHFFFAOYSA-N
ZZZBUNYMYULKON
CCCC(=O)C#CC#N
qm9
0
0.622515
0.67032
0.722521
0.576323
0.743968
0.559661
0.403462
0.244312
ZZZDEKSRJRMEHB-UHFFFAOYSA-N
ZZZDEKSRJRMEHB
O=C(Nc1cnc2sccn2c1=O)c1ccccc1Cl
geom_drugs
0
0.79718
0.67032
0.456733
0.261021
0.612344
0.6599
0.375
0.235511
ZZZFFCFVIRGLEX-ROAQJCPQSA-N
ZZZFFCFVIRGLEX
O=C1C(Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2ccco2)N1c1ccccc1
geom_drugs
0
0.845206
0.301194
0.112496
0.000051
0.572689
0.230563
0.905479
0.580203
ZZZFOCAZUGVOPL-UHFFFAOYSA-N
ZZZFOCAZUGVOPL
O=C(CCNc1ccc(Cl)cc1)c1cccs1
geom_drugs
0
0.866283
0.367879
0.82419
0.358405
0.382022
0.387041
0.755745
0.371506
ZZZGHEBWCNNESQ-UHFFFAOYSA-N
ZZZGHEBWCNNESQ
CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1
geom_drugs
0
0.805577
0.201897
0.091455
0.000093
0.415378
0.146772
0.997082
0.566468
ZZZJPDVPCCUZNM-UHFFFAOYSA-N
ZZZJPDVPCCUZNM
CCN(CC)C1=C(Cl)C(=O)C(Cl)C12OCCO2
geom_drugs
0
0.800577
0.548812
0.742977
0.283426
0.95794
0.23027
0.548708
0.120258
ZZZJRVOOXGWADF-UHFFFAOYSA-N
ZZZJRVOOXGWADF
O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCc3ccccc3C2)n1)C1CCC1
geom_drugs
0
0.823505
0.367879
0.161041
0.000003
0.498874
0.181637
0.922216
0.412828
ZZZKXIJUTDXZDP-UHFFFAOYSA-N
ZZZKXIJUTDXZDP
O=C(NCC(=O)N1CCCC1C(=O)O)OC1CCCCC1
geom_drugs
0
0.751504
0.449329
0.142217
0.036295
0.456332
0.311059
0.999682
0.454344
ZZZMUKMURDIYLU-UHFFFAOYSA-N
ZZZMUKMURDIYLU
CCCCn1cnc2c(oc3ccccc32)c1=O
geom_drugs
0
0.838347
0.548812
0.645313
0.44901
0.740349
0.477779
0.627349
0.226341
ZZZMZKNXBCZATI-UHFFFAOYSA-N
ZZZMZKNXBCZATI
O=C1CN(C(=S)Nc2ccccc2Cl)CCN1
geom_drugs
0
0.735774
0.818731
0.686003
0.408183
0.809598
0.440342
0.393227
0.118134
ZZZNMFWRIDSZSK-UHFFFAOYSA-N
ZZZNMFWRIDSZSK
CC12CC(=O)C1N=CN2
qm9
0
0.532827
1
0.716466
0.462992
0.922125
0.554466
0.348967
0.035637
ZZZNVZMIBLYSAK-UHFFFAOYSA-N
ZZZNVZMIBLYSAK
COc1cccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)c1
geom_drugs
0
0.840683
0.548812
0.399152
0.023436
0.337257
0.404415
0.733685
0.336557
ZZZPZDFBUDZIOU-UHFFFAOYSA-N
ZZZPZDFBUDZIOU
O=S(=O)(c1ccccc1)n1ccc(-c2cnc(-c3ccccc3)s2)n1
geom_drugs
0
0.843607
0.449329
0.43967
0.00533
0.454513
0.341046
0.368897
0.302232
ZZZQXCUPAJFVBN-UHFFFAOYSA-N
ZZZQXCUPAJFVBN
CC(C)c1cc(-c2ccc(F)c3ccccc23)nc(N)n1
geom_drugs
0
0.873918
0.67032
0.601088
0.098049
0.731514
0.407906
0.446061
0.161699
ZZZRUAITSXLWBH-CSYJEMQYSA-N
ZZZRUAITSXLWBH
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
geom_drugs
0
0.675876
0.548812
0.007279
0
0.701327
0.363929
0.999977
0.409515
ZZZSDDPSKYQOIU-UHFFFAOYSA-O
ZZZSDDPSKYQOIU
Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C
geom_drugs
0.175
0.865364
0.301194
0.8966
0.00302
0.862858
0.129631
1
0.222765
ZZZSPTGFCIPYFO-UHFFFAOYSA-N
ZZZSPTGFCIPYFO
OCCn1nccn1
qm9
0
0.445686
0.67032
0.611352
0.307856
0.826224
0.575521
0.783207
0.173907
ZZZSTTIFZHTBEU-UHFFFAOYSA-N
ZZZSTTIFZHTBEU
O=CC(O)(C=O)CCO
qm9
0
0.426026
0.449329
0.325195
0.516199
0.912202
0.450914
0.970008
0.241049
ZZZUBCPKFYJDFU-UHFFFAOYSA-N
ZZZUBCPKFYJDFU
Cc1cc(NC(=O)CSc2nc(C3CCCCC3)nc3ccccc23)no1
geom_drugs
0
0.865203
0.367879
0.26009
0.000176
0.458385
0.165365
1
0.377515
ZZZXMSLRHJTYGL-UHFFFAOYSA-N
ZZZXMSLRHJTYGL
O=C(NCCc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1
geom_drugs
0
0.832863
0.301194
0.419701
0.000189
0.565475
0.16156
0.984634
0.336309
ZZZYMUCFNVIHKZ-UHFFFAOYSA-N
ZZZYMUCFNVIHKZ
Cn1ncc(CC=O)n1
qm9
0
0.497613
0.67032
0.648169
0.452164
0.806629
0.615924
0.897857
0.204524