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
AAAAAYDCCDIPAC-UHFFFAOYSA-N
AAAAAYDCCDIPAC
COC(=O)C1CC2OC21
qm9
0
0.550651
0.818731
0.742404
0.484131
0.809478
0.556063
0.871033
0.168496
AAABHMIRDIOYOK-UHFFFAOYSA-N
AAABHMIRDIOYOK
Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3nc(-c4ccccc4)[nH]c3c2)n1
geom_drugs
0
0.804818
0.449329
0.050355
0.004245
0.332053
0.445483
1
0.686131
AAACOSUXEVDPSL-UHFFFAOYSA-N
AAACOSUXEVDPSL
Cc1ccc(S(=O)(=O)C2CCCCC2=O)cc1
geom_drugs
0
0.804035
0.67032
0.60814
0.369782
0.848872
0.28729
0.998283
0.163584
AAADJTFUPWEOSD-UHFFFAOYSA-N
AAADJTFUPWEOSD
O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NCCc1ccc(F)cc1
geom_drugs
0
0.856721
0.201897
0.502375
0.000056
0.510583
0.055169
0.999657
0.37413
AAAFNFZYVYYALD-UHFFFAOYSA-N
AAAFNFZYVYYALD
COCC(C)NCc1ccc(C)cc1C
geom_drugs
0
0.834461
0.367879
0.874022
0.420695
0.739571
0.368198
0.790088
0.282296
AAAJHRMBUHXWLD-UHFFFAOYSA-N
AAAJHRMBUHXWLD
O=C1NCCCN1Cc1ccc(Cl)cc1
geom_drugs
0
0.792652
0.67032
0.799472
0.757804
0.760966
0.385426
0.380844
0.194587
AAALJVGKDXJHPX-UHFFFAOYSA-N
AAALJVGKDXJHPX
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)CCc1ccccn1
geom_drugs
0
0.874487
0.367879
0.509624
0.001222
0.601933
0.228424
0.751327
0.260979
AAALVYBICLMAMA-UHFFFAOYSA-N
AAALVYBICLMAMA
O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc21
geom_drugs
0
0.850824
0.449329
0.374842
0.01219
0.685692
0.339984
0.58948
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AAAMXMUGVOROGY-UHFFFAOYSA-N
AAAMXMUGVOROGY
CCC1=CC2CC(C1)C2
qm9
0
0.784975
0.818731
0.952574
0.768103
0.859264
0.530008
0.341268
0.128192
AAAPTRVNSYQELA-UHFFFAOYSA-N
AAAPTRVNSYQELA
CCN(CC)CCCNC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
geom_drugs
0
0.867048
0.201897
0.468417
0.000008
0.344919
0.163295
0.925676
0.430854
AAAQFGUYHFJNHI-SFHVURJKSA-N
AAAQFGUYHFJNHI
CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
geom_drugs
0
0.853935
0.367879
0.255403
0.000007
0.646858
0.169296
1
0.299211
AAASNKNLMQBKFV-UHFFFAOYSA-N
AAASNKNLMQBKFV
COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1
geom_drugs
0
0.826324
0.367879
0.202943
0.002851
0.558568
0.324871
0.481836
0.392599
AAASOQGPWIXNKB-UHFFFAOYSA-N
AAASOQGPWIXNKB
NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1
geom_drugs
0
0.760767
0.367879
0.040291
0.01927
0.414568
0.368178
0.968673
0.559743
AAASRNHSMGFXGC-UHFFFAOYSA-N
AAASRNHSMGFXGC
Cc1ccc(-n2c(-c3cccs3)nc3ccccc3c2=O)cc1
geom_drugs
0
0.882008
0.67032
0.77825
0.029571
0.78513
0.533257
0.392282
0.130216
AAAWJUMVTPNRDT-UHFFFAOYSA-N
AAAWJUMVTPNRDT
CC(CO)CCCO
qm9
0
0.574057
0.449329
0.726513
0.669858
0.801138
0.441004
0.505646
0.274142
AAAWRDCWFBVNLC-UHFFFAOYSA-N
AAAWRDCWFBVNLC
O=C1CC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N1Cc1ccccc1
geom_drugs
0
0.814154
0.449329
0.284856
0.000014
0.459566
0.187646
0.929744
0.3329
AAAYSHMCBYUFIR-MFOYZWKCSA-N
AAAYSHMCBYUFIR
Cc1ccc(OCC(=O)N/N=C\c2ccc(O)cc2)c([N+](=O)[O-])c1
geom_drugs
0
0.772625
0.301194
0.062797
0.017521
0.901186
0.132911
0.998935
0.564213
AABAVQUZXRXZII-UHFFFAOYSA-N
AABAVQUZXRXZII
COc1cc(CCC(=O)OCc2ccccc2C#N)cc(OC)c1OC
geom_drugs
0
0.842834
0.201897
0.291316
0.000561
0.538038
0.107892
0.590544
0.448585
AABAXVYXHFJILS-UHFFFAOYSA-N
AABAXVYXHFJILS
CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC3CC(C)(C)NC(C)(C)C3)c12
geom_drugs
0
0.864303
0.367879
0.263375
0
0.447699
0
0.999993
0.389924
AABBIAHYCFIYCS-UHFFFAOYSA-N
AABBIAHYCFIYCS
CC(=N)OC(CO)CO
qm9
0
0.462111
0.548812
0.336931
0.653191
0.934317
0.470971
0.887251
0.193377
AABCJBBNSYLDFX-UHFFFAOYSA-N
AABCJBBNSYLDFX
COc1cccc(CNC(=O)CCNC(=O)N2CCn3c2nc2ccccc23)c1
geom_drugs
0
0.805306
0.301194
0.193957
0.000045
0.311027
0.126783
0.747839
0.489691
AABCWKAVZKTWQL-UHFFFAOYSA-N
AABCWKAVZKTWQL
CC(=O)N1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
geom_drugs
0
0.685918
0.449329
0.012128
0.010324
0.434044
0.353588
0.999885
0.671288
AABFQPXMRIEYFI-UHFFFAOYSA-N
AABFQPXMRIEYFI
O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCc1cccc(Cl)c1
geom_drugs
0
0.790173
0.449329
0.178433
0.001657
0.343929
0.100214
0.999906
0.43442
AABFWJDLCCDJJN-UHFFFAOYSA-N
AABFWJDLCCDJJN
COc1ccc2[nH]c3c(-c4cccc5ccccc45)nccc3c2c1
geom_drugs
0
0.911417
0.67032
0.751102
0.010781
0.638337
0.702429
0.308357
0.177515
AABFXCDONKQRCK-UHFFFAOYSA-N
AABFXCDONKQRCK
CCOC1CCC1OC
qm9
0
0.653328
0.548812
0.888647
0.792781
0.886048
0.480596
0.980759
0.177628
AABJEMQLIHBZAW-UHFFFAOYSA-N
AABJEMQLIHBZAW
COc1ccc(CN2C(=O)c3cccnc3C2O)cc1
geom_drugs
0
0.789739
0.548812
0.466799
0.218056
0.722909
0.335557
0.688379
0.216566
AABJFGNYJCCAEA-UHFFFAOYSA-N
AABJFGNYJCCAEA
Cc1ccc2nc(SC(C)C(=O)N3CCCC3)[nH]c2c1
geom_drugs
0
0.829865
0.548812
0.634252
0.064803
0.803998
0.258874
0.635645
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AABJYFIMJNUFTG-UHFFFAOYSA-N
AABJYFIMJNUFTG
O=CC1(C2CO2)CC1O
qm9
0
0.514699
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0.624455
0.514044
0.93738
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0.621406
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AABMBUOGQKVHTF-UHFFFAOYSA-N
AABMBUOGQKVHTF
C1CC2OC2C2(C1)CN2
qm9
0
0.605669
1
0.781853
0.592881
0.902846
0.561028
0.530449
0.053107
AABMYQRIDJGGCB-UHFFFAOYSA-N
AABMYQRIDJGGCB
Cc1nc(SCC(=O)NC(=O)NCc2ccccc2)nc(C)c1C
geom_drugs
0
0.801363
0.367879
0.231653
0.002539
0.369513
0.04898
0.998371
0.438793
AABNPINSHNGBSO-UHFFFAOYSA-N
AABNPINSHNGBSO
CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C
geom_drugs
0
0.772843
0.301194
0.162601
0.000502
0.588797
0.10469
0.952098
0.438382
AABQKCGHQPAYNW-UHFFFAOYSA-N
AABQKCGHQPAYNW
Cc1ccccc1CN1CCN(CC(=O)NCc2ccco2)C1=O
geom_drugs
0
0.812323
0.301194
0.428126
0.005091
0.677573
0.165543
0.996878
0.298947
AABQOSHDRSWHSN-UHFFFAOYSA-N
AABQOSHDRSWHSN
CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O
geom_drugs
0
0.679557
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0.046045
0.206134
0.833315
0.613177
0.450512
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AABRHZGJNCJRSJ-UHFFFAOYSA-N
AABRHZGJNCJRSJ
CC1OCC2C3CC1C23
qm9
0
0.697344
1
0.926797
0.619543
0.914749
0.520743
0.903423
0.03769
AABRVEGFFZBXII-UHFFFAOYSA-N
AABRVEGFFZBXII
NC1=C(C=O)CCOC1
qm9
0
0.526565
0.818731
0.594837
0.522904
0.895636
0.66287
0.540792
0.098996
AABTWRKUKUPMJG-UHFFFAOYSA-N
AABTWRKUKUPMJG
Cc1coc(C)c1
qm9
0
0.664497
1
0.912376
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0.805072
0.710753
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0.120565
AABUGWYIYRPMSD-UHFFFAOYSA-N
AABUGWYIYRPMSD
Cc1ccc(C(C)(O)CS(=O)(=O)Cc2ccccc2Cl)cc1
geom_drugs
0
0.856594
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0.569914
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AABUHSBGEIUSRJ-KPKJPENVSA-N
AABUHSBGEIUSRJ
CC(=O)Nc1ccc(NC(=O)/C=C/c2ccccc2)cc1
geom_drugs
0
0.845464
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AABUMLBBOGWWER-UHFFFAOYSA-N
AABUMLBBOGWWER
Oc1cc(O)c(O)[nH]1
qm9
0
0.398022
1
0.304915
0.213577
0.853558
0.907175
0.428211
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AABUNLHOJSIYEC-UHFFFAOYSA-N
AABUNLHOJSIYEC
O=C(NC1CC1)C1CC(=O)N(c2ccccc2)C1
geom_drugs
0
0.787559
0.548812
0.629367
0.338388
0.863515
0.34869
0.388785
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AABWFJNELHIBFF-UHFFFAOYSA-N
AABWFJNELHIBFF
OC12CCN3CC1(O)C32
qm9
0
0.486039
1
0.693174
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AABWTUYIJAFSTA-UHFFFAOYSA-N
AABWTUYIJAFSTA
COC(=O)c1cn(NC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)c(=O)c2ccccc12
geom_drugs
0
0.751971
0.367879
0.019493
0.000307
0.532056
0.260721
0.884587
0.642427
AABYLPRACHMDSN-DDKMDXNESA-N
AABYLPRACHMDSN
C[C@@H](C(=O)NCC1CC1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
geom_drugs
0
0.893577
0.165299
0.408179
0
0.633187
0
1
0.344335
AABYLPRACHMDSN-PVLDIMPDSA-N
AABYLPRACHMDSN
C[C@@H](C(=O)NCC1CC1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
geom_drugs
0
0.893048
0.165299
0.408179
0
0.539656
0
1
0.344664
AACAEFJUSSVLPI-UHFFFAOYSA-N
AACAEFJUSSVLPI
O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1cccc(O)c1
geom_drugs
0
0.795663
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0.112824
0.761617
0.383808
0.981185
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AACAKXDXYHEHDJ-LURJTMIESA-N
AACAKXDXYHEHDJ
C[C@H](C(=O)O)c1n[nH]c(=O)c2ccccc12
geom_drugs
0
0.679541
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AACAKXDXYHEHDJ-UHFFFAOYSA-N
AACAKXDXYHEHDJ
CC(C(=O)O)c1n[nH]c(=O)c2ccccc12
geom_drugs
0
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AACALNSOMDQMRY-UHFFFAOYSA-N
AACALNSOMDQMRY
Cc1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F
geom_drugs
0
0.809281
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0.602859
0.347477
0.997117
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AACAWOVYMPVKMD-UHFFFAOYSA-N
AACAWOVYMPVKMD
CC(C)NC(=S)N1CCN(S(C)(=O)=O)CC1
geom_drugs
0
0.60217
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0.718092
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AACBBVORPYYWAY-MFKUBSTISA-N
AACBBVORPYYWAY
COc1ccc(C)cc1N(CC(=O)N/N=C/c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1
geom_drugs
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0.815805
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AACDJRCBLHATIE-UHFFFAOYSA-N
AACDJRCBLHATIE
CC1C2C3(O)CC3C12O
qm9
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AACFOTJVMPRKAO-UHFFFAOYSA-N
AACFOTJVMPRKAO
COC(=O)c1ccc(CNC(=O)c2coc3ccccc3c2=O)cc1
geom_drugs
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AACFPJSJOWQNBN-UHFFFAOYSA-N
AACFPJSJOWQNBN
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geom_drugs
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0.469164
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AACGAMXGVRSOQK-GZTJUZNOSA-N
AACGAMXGVRSOQK
Cc1cc(/C=C(\C#N)C(=O)NCc2cccs2)c(C)n1-c1ccc([N+](=O)[O-])cc1
geom_drugs
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AACHQGUVDTXMKX-UHFFFAOYSA-N
AACHQGUVDTXMKX
COCCNC(=O)C(=O)NNC(=O)COc1ccc(OC)cc1
geom_drugs
0
0.663014
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AACHWZJIHLKAMS-UHFFFAOYSA-N
AACHWZJIHLKAMS
COc1ccccc1NC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2
geom_drugs
0
0.842377
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AACIDTMCKGMVSR-UHFFFAOYSA-N
AACIDTMCKGMVSR
Cc1c(O)c[nH]c1O
qm9
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1
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AACIMONGSYLUTG-UHFFFAOYSA-N
AACIMONGSYLUTG
CC1C2CC(C2)C2OC12
qm9
0
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0.914784
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AACMKKWADJBYOE-UHFFFAOYSA-N
AACMKKWADJBYOE
c1ccc2oc(-c3ccn[nH]3)cc2c1
geom_drugs
0
0.769388
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0.9825
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AACMTVUEMCPCHE-UHFFFAOYSA-N
AACMTVUEMCPCHE
O=C(C1CC1)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F
geom_drugs
0
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AACNFBWTGDBFJF-UHFFFAOYSA-N
AACNFBWTGDBFJF
COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
geom_drugs
0
0.832969
0.449329
0.415324
0.000866
0.509171
0.228223
0.936687
0.303742
AACNXXXZOJOKTO-UHFFFAOYSA-O
AACNXXXZOJOKTO
COc1ccccc1N1CC[NH+](CC(O)COc2ccc(C)c(C)c2)CC1
geom_drugs
0.175
0.808111
0.246597
0.664073
0.000015
0.457136
0.114661
0.999984
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AACOOWOKZWQECM-UHFFFAOYSA-N
AACOOWOKZWQECM
Oc1oc(-c2cccc3ccccc23)nc1C=NCc1ccccc1
geom_drugs
0
0.888745
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0.007982
0.446323
0.22998
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AACQMVIBLMTTMT-UHFFFAOYSA-N
AACQMVIBLMTTMT
CC(O)C12CC1OC2=O
qm9
0
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0.662286
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0.581068
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AACQNLGLOQKBPZ-UHFFFAOYSA-N
AACQNLGLOQKBPZ
CC1(C=O)C=CC(=O)O1
qm9
0
0.544772
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AACQPHKVQWIMOP-UHFFFAOYSA-N
AACQPHKVQWIMOP
Cn1c(CNC(=O)CNC(=O)Cc2ccccc2)cc(=O)n(C)c1=O
geom_drugs
0
0.688564
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1
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AACRNVSNVJHCII-UHFFFAOYSA-N
AACRNVSNVJHCII
N#CC1(C(N)=O)CCC1
qm9
0
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AACRTFVHFCAWQM
CN(C)CCCNc1oc(-c2ccccc2)nc1C#N
geom_drugs
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AACRWZVDRSTLKY
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geom_drugs
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AACUKVXTFOXDGE
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geom_drugs
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geom_drugs
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AACVCICCSUEVIJ
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geom_drugs
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geom_drugs
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AADBEZALNPVNKC
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geom_drugs
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AADBJECSUIDPGN-UHFFFAOYSA-N
AADBJECSUIDPGN
CC(C)(C)n1nc2c(c1NC(=O)Cc1ccc(Cl)cc1)CS(=O)(=O)C2
geom_drugs
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AADCDMQTJNYOSS-LBPRGKRZSA-O
AADCDMQTJNYOSS
CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1O
geom_drugs
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geom_drugs
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AADCSMJZVWEHJE
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geom_drugs
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geom_drugs
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AADHGWGGROCAHV-UHFFFAOYSA-N
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CCCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C
geom_drugs
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AADHNFIRCRYOGZ-UHFFFAOYSA-N
AADHNFIRCRYOGZ
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geom_drugs
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AADMKFJZHGZUOL-UHFFFAOYSA-N
AADMKFJZHGZUOL
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AADNNAAUXYCHFO-UHFFFAOYSA-O
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AADOHPJLNNJGGG
Nc1nc(NCC2CCCO2)nc(Nc2cccc(Cl)c2)c1[N+](=O)[O-]
geom_drugs
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AADORYZVGJDNSZ-UHFFFAOYSA-N
AADORYZVGJDNSZ
COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)n3nnnc3N2)c(OC)c1
geom_drugs
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AADPSPMQYLGCHH-UHFFFAOYSA-N
AADPSPMQYLGCHH
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geom_drugs
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AADRLICLFOKYNJ-UKTHLTGXSA-N
AADRLICLFOKYNJ
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geom_drugs
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AADSRSCSJBIQMT-UHFFFAOYSA-N
AADSRSCSJBIQMT
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geom_drugs
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AADUNGUUVWMGSR
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AADUQJRYRNECME-UHFFFAOYSA-N
AADUQJRYRNECME
CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCCN3CCOCC3)c12
geom_drugs
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AADVNQLYBAPSEP-UHFFFAOYSA-N
AADVNQLYBAPSEP
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geom_drugs
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AADVYOLRSYCRNH-UHFFFAOYSA-N
AADVYOLRSYCRNH
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geom_drugs
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AADVZSXPNRLYLV
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geom_drugs
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AAEBLTIYGHUNIT-UHFFFAOYSA-N
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qm9
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AAEBXBCBSAHACW-UHFFFAOYSA-N
AAEBXBCBSAHACW
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AAEHBDXVEKNZGM-UHFFFAOYSA-N
AAEHBDXVEKNZGM
C#CCC12CC1C(=O)O2
qm9
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AAEKMTGQUDBXAI-UHFFFAOYSA-N
AAEKMTGQUDBXAI
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geom_drugs
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