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
5 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
AAIHWHGLVCKBGZ-UHFFFAOYSA-N
AAIHWHGLVCKBGZ
CC(C)C#CCNC=O
qm9
0
0.611255
0.67032
0.82419
0.710625
0.741762
0.612787
0.428611
0.246556
AAIIOHLTLWEMCP-UHFFFAOYSA-N
AAIIOHLTLWEMCP
C1NC1C12OC3CC1C32
qm9
0
0.584838
0.818731
0.808687
0.487702
0.829691
0.541768
0.847466
0.142425
AAIIZTWLPBIJGA-CXUHLZMHSA-N
AAIIZTWLPBIJGA
Oc1ccccc1/C=N/NC(=S)NC1CC2C=CC1C2
geom_drugs
0
0.794358
0.548812
0.541777
0.097566
0.689323
0.306095
1
0.200756
AAIJCFQQRWBAFC-HEFXARFJSA-N
AAIJCFQQRWBAFC
CCn1c(SCC(=O)N/N=C/C=C\c2ccccc2[N+](=O)[O-])nc2ccccc21
geom_drugs
0
0.834124
0.201897
0.107072
0.000036
0.340905
0.165412
0.999999
0.720988
AAIJEURQKZASKQ-UHFFFAOYSA-N
AAIJEURQKZASKQ
Cc1ccc(F)c(C)c1
qm9
0
0.769429
1
0.952574
0.55762
0.867842
0.724608
0.302998
0.090277
AAIKREZGUXVKTN-UHFFFAOYSA-N
AAIKREZGUXVKTN
COc1ccc(C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1
geom_drugs
0
0.854971
0.367879
0.795922
0.004662
0.296229
0.287618
0.992549
0.369164
AAIKZASNSMAOGO-UHFFFAOYSA-N
AAIKZASNSMAOGO
c1cnccncoc1
qm9
0
0.595643
1
0.741542
0.402352
0.901646
0.83132
0.373416
0.053937
AAILEWXSEQLMNI-UHFFFAOYSA-N
AAILEWXSEQLMNI
O=c1cccn[nH]1
geom_drugs
0
0.455337
1
0.670953
0.137757
0.837999
0.999997
0.3
0.080831
AAIMXWPKUBSQNM-UHFFFAOYSA-N
AAIMXWPKUBSQNM
Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NCc1ccco1
geom_drugs
0
0.834265
0.246597
0.219771
0.000673
0.461551
0.151652
0.998076
0.476487
AAINVONCQMFNEO-UHFFFAOYSA-N
AAINVONCQMFNEO
CC(C#N)C1(O)CC1O
qm9
0
0.514968
0.818731
0.447074
0.57748
0.888096
0.427046
0.97544
0.123618
AAINWHXBUKJDJF-UHFFFAOYSA-N
AAINWHXBUKJDJF
NS(=O)(=O)c1ccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)cc1
geom_drugs
0
0.741094
0.548812
0.037706
0.004898
0.366831
0.338692
0.997948
0.534962
AAIOPLKMESRUOC-UHFFFAOYSA-N
AAIOPLKMESRUOC
O=C(NC1CCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1
geom_drugs
0
0.835693
0.301194
0.305976
0.001998
0.729983
0.141435
0.999287
0.315989
AAIOXXIRNCHNMB-UHFFFAOYSA-N
AAIOXXIRNCHNMB
O=C(CC1C(=O)NCCN1C(=O)Nc1ccc(F)cc1F)Nc1ccc(F)cc1
geom_drugs
0
0.807786
0.449329
0.178433
0.00042
0.610609
0.219901
0.997833
0.32012
AAISMRVATULTLV-UHFFFAOYSA-N
AAISMRVATULTLV
O=S(=O)(NCc1cccnc1)c1cc(Cl)ccc1Cl
geom_drugs
0
0.817593
0.449329
0.511748
0.184619
0.813116
0.332259
0.66913
0.187454
AAISTUFXBZKBEU-UHFFFAOYSA-N
AAISTUFXBZKBEU
COCC1(CO)CCO1
qm9
0
0.551484
0.548812
0.74374
0.674897
0.917564
0.481038
0.705193
0.147193
AAISUDVSXFOHOW-LFIBNONCSA-N
AAISUDVSXFOHOW
Cc1ccc2cc(/C=C(\C#N)C(N)=O)c(N3CCCCC3)nc2c1
geom_drugs
0
0.829901
0.548812
0.240398
0.00562
0.757373
0.402686
0.862273
0.250265
AAITUNLWLVHUMS-RIYZIHGNSA-N
AAITUNLWLVHUMS
CC(=O)N/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O
geom_drugs
0
0.733429
0.548812
0.276378
0.281709
0.526996
0.51299
0.899735
0.360678
AAITYCASMPCAAB-UHFFFAOYSA-N
AAITYCASMPCAAB
O=CC(=O)N1CC2CC21
qm9
0
0.53208
0.818731
0.756023
0.438737
0.870442
0.536323
0.52364
0.11539
AAIUAISLYPTWHT-UHFFFAOYSA-N
AAIUAISLYPTWHT
CN1C2C3OC(C3O)C21
qm9
0
0.510733
1
0.798428
0.502176
0.835389
0.516055
0.837177
0.109064
AAIUCVHMISBIEU-UHFFFAOYSA-N
AAIUCVHMISBIEU
CC(=O)NCCn1ccc2ccccc21
geom_drugs
0
0.775195
0.548812
0.785582
0.80435
0.906412
0.472555
0.815799
0.160055
AAIUSJQCOVGWTL-UHFFFAOYSA-N
AAIUSJQCOVGWTL
CC1CC(C#N)C2CN12
qm9
0
0.624547
1
0.840238
0.596821
0.897487
0.525808
0.577027
0.06295
AAIVVQDGLIMYBQ-RFPFOJJUSA-N
AAIVVQDGLIMYBQ
O=C(NN1C(=O)C2C3C=CC([C@@H]2C1=O)C31CC1)c1ccccc1
geom_drugs
0
0.788618
0.67032
0.419701
0.04164
0.647856
0.440186
0.998924
0.23412
AAIVVQDGLIMYBQ-UHFFFAOYSA-N
AAIVVQDGLIMYBQ
O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1ccccc1
geom_drugs
0
0.788602
0.67032
0.419701
0.041161
0.647859
0.292703
0.585912
0.234119
AAIYARYQJOBWIE-VULFUBBASA-N
AAIYARYQJOBWIE
COc1cccc(C(=O)N/N=C/c2ccc(OC)c(COc3ccccc3C(N)=O)c2)c1
geom_drugs
0
0.826
0.165299
0.06837
0.000001
0.310972
0.146245
0.999957
0.638518
AAIYDYZRMWSWKI-UHFFFAOYSA-N
AAIYDYZRMWSWKI
CC12NC1CC1(O)CC12
qm9
0
0.580537
1
0.7092
0.598792
0.903241
0.527763
0.766996
0.052782
AAIYJZKKBMDVSP-UHFFFAOYSA-N
AAIYJZKKBMDVSP
O=[N+]([O-])c1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1
geom_drugs
0
0.845222
0.67032
0.441149
0.290097
0.48876
0.578756
0.317444
0.385916
AAJDSJCBTBMOPG-UHFFFAOYSA-N
AAJDSJCBTBMOPG
CCCC12OC3C1CC32
qm9
0
0.704117
0.67032
0.926797
0.668827
0.850505
0.451849
0.414371
0.166677
AAJGLQBFERJSSV-UHFFFAOYSA-N
AAJGLQBFERJSSV
CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1CCCC1
geom_drugs
0
0.815865
0.201897
0.190695
0.000008
0.452233
0
1
0.511366
AAJGTVXRCUDTNQ-CIAFOILYSA-N
AAJGTVXRCUDTNQ
O=C(N/N=C/c1ccco1)c1cccc(NC(=O)c2ccccc2Cl)c1
geom_drugs
0
0.848643
0.367879
0.234154
0.003024
0.396994
0.447805
0.993631
0.411235
AAJHBUBXFOFUFH-UHFFFAOYSA-N
AAJHBUBXFOFUFH
Nc1cnc(O)oc1=O
qm9
0
0.365829
1
0.187323
0.275747
0.855379
0.853117
0.427762
0.213754
AAJHNBNHSXRALI-UHFFFAOYSA-N
AAJHNBNHSXRALI
C#CC1(C#N)OC1C#N
qm9
0
0.518443
1
0.498625
0.338674
0.901764
0.666851
0.343538
0.065472
AAJHOEQMTSTUJP-UHFFFAOYSA-N
AAJHOEQMTSTUJP
CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
geom_drugs
0
0.832936
0.301194
0.308423
0
0.59447
0
0.999783
0.323427
AAJINUUEBDIAGI-UHFFFAOYSA-N
AAJINUUEBDIAGI
N#Cc1ccccc1NC(=S)Nc1ccc(F)cc1
geom_drugs
0
0.836102
0.67032
0.64737
0.310937
0.746912
0.455014
0.999996
0.154723
AAJIOFUVLXKEJB-UHFFFAOYSA-N
AAJIOFUVLXKEJB
CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1
geom_drugs
0
0.870787
0.246597
0.227058
0.000063
0.317106
0.130796
0.845895
0.504281
AAJIXYYFUWHLKI-UHFFFAOYSA-N
AAJIXYYFUWHLKI
CCOc1ccc(NC(=O)CNC(=O)c2ccco2)cc1
geom_drugs
0
0.791556
0.301194
0.263375
0.092098
0.538709
0.379994
0.95495
0.418861
AAJJHYDKLWTJCD-UHFFFAOYSA-N
AAJJHYDKLWTJCD
O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(c2ccccn2)CC1
geom_drugs
0
0.8169
0.548812
0.456485
0.000313
0.544862
0.304268
0.982584
0.235019
AAJJLMKTUZDHEC-UHFFFAOYSA-N
AAJJLMKTUZDHEC
CCN1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1
geom_drugs
0
0.850399
0.67032
0.8884
0.043251
0.526642
0.365189
0.998008
0.22015
AAJKAKDFFNGTCX-UHFFFAOYSA-N
AAJKAKDFFNGTCX
COC1CNCC(=O)C1
qm9
0
0.536809
0.818731
0.747156
0.61595
0.905852
0.550914
0.980228
0.08854
AAJLDCPLKAAORC-UHFFFAOYSA-N
AAJLDCPLKAAORC
CC12CCC(C=O)C1O2
qm9
0
0.624865
0.818731
0.820538
0.56881
0.845624
0.570501
0.551589
0.137541
AAJLRXQUJXOGTL-MTEHDHEFSA-N
AAJLRXQUJXOGTL
COc1ccccc1/C=C/C=N/NC(=O)c1cnccn1
geom_drugs
0
0.789337
0.367879
0.305021
0.105705
0.364763
0.633918
0.998494
0.417186
AAJNCMAXGCXPSF-CPNJWEJPSA-N
AAJNCMAXGCXPSF
Clc1ccc(N2CCN(/N=C/c3ccncc3)CC2)cc1
geom_drugs
0
0.852761
0.548812
0.804317
0.045886
0.320163
0.461711
0.993546
0.312067
AAJNTGYUCARMSA-UHFFFAOYSA-N
AAJNTGYUCARMSA
COCCn1nnnc1C1(N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2CCCO2)CCN(C)CC1
geom_drugs
0
0.804638
0.165299
0.112047
0
0.612791
0
0.99974
0.488008
AAJOPMHTWQOBSN-UHFFFAOYSA-N
AAJOPMHTWQOBSN
S=C(NCCc1ccccn1)Nc1ccc(Cl)c(Cl)c1
geom_drugs
0
0.859574
0.449329
0.759967
0.056522
0.708003
0.283881
0.853306
0.204553
AAJPBGSVEDDJSI-UHFFFAOYSA-N
AAJPBGSVEDDJSI
CC(C)(C)NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
geom_drugs
0
0.838351
0.548812
0.419701
0.000136
0.817012
0.155585
0.998532
0.163806
AAJPKRBDZASFOT-UHFFFAOYSA-N
AAJPKRBDZASFOT
CC(OC(=O)c1ccccc1NS(=O)(=O)c1cccc(N)c1)C(=O)N(C)Cc1ccccc1
geom_drugs
0
0.825433
0.201897
0.050211
0
0.526128
0
0.99137
0.596177
AAJQTWWVKREOQP-UHFFFAOYSA-N
AAJQTWWVKREOQP
O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34
geom_drugs
0
0.884309
0.449329
0.569914
0.054557
0.615942
0.574018
0.666828
0.272846
AAJRGFLICCXVHY-UHFFFAOYSA-N
AAJRGFLICCXVHY
CC1C2CC1(C)C2CO
qm9
0
0.685082
0.818731
0.879584
0.775748
0.887964
0.353028
0.686935
0.105871
AAJSLLAMJKOTMI-UHFFFAOYSA-N
AAJSLLAMJKOTMI
O=C(CSc1ncn[nH]1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
geom_drugs
0
0.758694
0.301194
0.082982
0.001773
0.652761
0.193851
0.998507
0.472532
AAJSORZPWSFOMG-UHFFFAOYSA-N
AAJSORZPWSFOMG
CCOC(=O)C1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1
geom_drugs
0
0.757127
0.301194
0.106929
0.000007
0.407692
0.215169
0.99948
0.515214
AAJXZKMGUIMSEV-UHFFFAOYSA-N
AAJXZKMGUIMSEV
COc1ccc(C2CC(O)(c3ccccc3)Oc3cc(OC)ccc32)cc1
geom_drugs
0
0.887782
0.449329
0.646571
0.000326
0.675629
0.292809
0.938344
0.176072
AAJZGIJQXHXUCX-UHFFFAOYSA-N
AAJZGIJQXHXUCX
Cc1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1
geom_drugs
0
0.851893
0.367879
0.77224
0.001525
0.394356
0.197246
0.999711
0.345768
AAKBJLBKEFORKA-UHFFFAOYSA-N
AAKBJLBKEFORKA
c1onc2c1CNC2
qm9
0
0.519324
1
0.749698
0.247826
0.840131
0.752624
0.3
0.088728
AAKBKSANSMEPRC-UHFFFAOYSA-N
AAKBKSANSMEPRC
O=C(c1cc2ccccc2[nH]1)N1CCOCC1
geom_drugs
0
0.782495
0.818731
0.675573
0.598444
0.732262
0.413939
0.532148
0.173917
AAKDIVRPNMEHQS-UHFFFAOYSA-N
AAKDIVRPNMEHQS
CC(C)(C)c1cc(C(=O)NCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc(C(C)(C)C)c1
geom_drugs
0
0.860989
0.246597
0.058387
0
0.415702
0
0.900455
0.690975
AAKDMZQFSPTWBO-UHFFFAOYSA-N
AAKDMZQFSPTWBO
CC1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1
geom_drugs
0
0.789033
0.818731
0.310882
0.015826
0.637105
0.515165
0.681878
0.200783
AAKDPCMOSKMCJP-UHFFFAOYSA-N
AAKDPCMOSKMCJP
COC(=O)CCN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
geom_drugs
0
0.773717
0.367879
0.414353
0.007619
0.516325
0.20858
0.993978
0.327911
AAKGITIJYOFIBH-UHFFFAOYSA-N
AAKGITIJYOFIBH
O=C(NCc1cccs1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1
geom_drugs
0
0.851393
0.449329
0.614318
0.024385
0.725454
0.253081
0.788191
0.189192
AAKIMHLJHRBNET-UHFFFAOYSA-N
AAKIMHLJHRBNET
CC1CN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CCN1
geom_drugs
0
0.815172
0.548812
0.479387
0.012892
0.673261
0.300203
0.999018
0.331351
AAKIVSYPQBEFNF-ZPHPHTNESA-N
AAKIVSYPQBEFNF
COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ncccn3)C2c2ccc(F)cc2)cc1
geom_drugs
0
0.831788
0.449329
0.163693
0.000159
0.73755
0.1553
0.778216
0.305574
AAKJBOXANFFSDJ-UHFFFAOYSA-N
AAKJBOXANFFSDJ
CCC1C2C(=O)C3C2N13
qm9
0
0.603452
0.818731
0.880376
0.509967
0.909424
0.530694
0.550736
0.081482
AAKJLRGGTJKAMG-UHFFFAOYSA-O
AAKJLRGGTJKAMG
C#Cc1cccc([NH2+]c2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
geom_drugs
0.175
0.810444
0.135335
0.275778
0.000016
0.554366
0.057134
1
0.431729
AAKKTZPXZJLQRE-UHFFFAOYSA-N
AAKKTZPXZJLQRE
COc1ccc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1
geom_drugs
0
0.801745
0.548812
0.397594
0.000174
0.460265
0.213715
0.978577
0.255214
AAKMJXBIIHGEFU-UHFFFAOYSA-N
AAKMJXBIIHGEFU
CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)CC1
geom_drugs
0
0.779542
0.367879
0.123143
0
0.71997
0
1
0.362186
AAKNZVGEPPGBGK-UHFFFAOYSA-N
AAKNZVGEPPGBGK
C#CC1(C)OC1C#N
qm9
0
0.575025
1
0.765666
0.322504
0.83638
0.630617
0.354128
0.11051
AAKOAFHGLFVXOR-UHFFFAOYSA-N
AAKOAFHGLFVXOR
CCOC(=O)CN(c1ccccn1)S(=O)(=O)c1ccc(OC)cc1
geom_drugs
0
0.782403
0.246597
0.215853
0.005304
0.806741
0.202947
0.694636
0.364157
AAKOJKQMPSAJIG-UHFFFAOYSA-N
AAKOJKQMPSAJIG
COc1ccc(OC)c(NC(=O)Nc2cccc(Cn3cccn3)c2)c1
geom_drugs
0
0.842353
0.301194
0.29515
0.001409
0.427856
0.289088
0.640914
0.409964
AAKOYCVQAYQRIG-JFLMPSFJSA-N
AAKOYCVQAYQRIG
O=C(O)c1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc1
geom_drugs
0
0.841762
0.301194
0.056947
0
0.23217
0.413083
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AAKQZDCEBUKFHD
FC(F)C(F)(F)c1cc(-c2ccc(Cl)cc2)n[nH]1
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AAKSJEDIWKZHQD
CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cnn(CC)c2)CC1
geom_drugs
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AAKSNWHRVQHZEW-UHFFFAOYSA-N
AAKSNWHRVQHZEW
COc1cc(CN2CCCC(C(=O)Nc3ccccc3Oc3cccnc3)C2)ccc1F
geom_drugs
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AAKSTVXHRNNNGZ
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geom_drugs
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AAKUGLDBNILBQK
COc1ccc(N2C(=O)CSC2c2cccc(OC)c2OC)cc1
geom_drugs
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AAKUOVDEBIZSJE
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geom_drugs
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AAKUPJTYLNKERK-ACAGNQJTSA-N
AAKUPJTYLNKERK
CC1C(=O)NN=C1C(=O)N/N=C\c1ccc(O)cc1O
geom_drugs
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AAKVSQKPLNUJKV-UHFFFAOYSA-N
AAKVSQKPLNUJKV
C#CC1OCC(C)C1=O
qm9
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AAKWMGDOOVHENN-UHFFFAOYSA-N
AAKWMGDOOVHENN
CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)cc1
geom_drugs
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AAKYALYUIAIXEB-UHFFFAOYSA-N
AAKYALYUIAIXEB
Cc1ccc(CCN2C(=O)CCC2(C)C(=O)NCc2cccnc2)cc1
geom_drugs
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AAKZCIHQRMMMAC-UHFFFAOYSA-N
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CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nnc2c3cc(Br)ccc3n(C)c2n1
geom_drugs
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AALAMDHRAXQYQW-UHFFFAOYSA-N
AALAMDHRAXQYQW
CC(OC(=O)c1ccco1)C(=O)NC1CCCCC1
geom_drugs
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AALBSNQDJDYHSI
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geom_drugs
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AALBWBPELQNTGL-UHFFFAOYSA-N
AALBWBPELQNTGL
CCN(C(=O)COC(=O)c1cccn1C)C1CCS(=O)(=O)C1
geom_drugs
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AALCHAKPJXCSQC-UHFFFAOYSA-N
AALCHAKPJXCSQC
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geom_drugs
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AALFHFWRWXELGR-UHFFFAOYSA-N
AALFHFWRWXELGR
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geom_drugs
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AALFXMWXGAJNMT-UHFFFAOYSA-N
AALFXMWXGAJNMT
CC1C2COC2C2OC12
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AALHCMPYVOKBEC-UHFFFAOYSA-N
AALHCMPYVOKBEC
CC12CC(N)C1(C#N)O2
qm9
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AALHEJVFGKQASC-UHFFFAOYSA-N
AALHEJVFGKQASC
CCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
geom_drugs
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AALHTVFNLNVHJX-UHFFFAOYSA-N
AALHTVFNLNVHJX
Cc1nc(-c2cn[nH]c2-c2ccc(O)cc2O)cs1
geom_drugs
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AALICEQLWZCSCB-UHFFFAOYSA-N
AALICEQLWZCSCB
C#CC(C#N)CC(C)O
qm9
0
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AALIMZKVFUIMTO-UHFFFAOYSA-N
AALIMZKVFUIMTO
COCCCNc1oc(-c2ccccc2F)nc1C#N
geom_drugs
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AALJBWFAPIPTGL-UHFFFAOYSA-N
AALJBWFAPIPTGL
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qm9
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AALJDLQELQAHIE-UHFFFAOYSA-N
AALJDLQELQAHIE
CCOC(=O)c1[nH]c(=O)[nH]c1CSc1ccccn1
geom_drugs
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AALJFFRFEBGHPM-UHFFFAOYSA-N
AALJFFRFEBGHPM
CC(C)OC(=O)CNc1n[nH]c(=S)[nH]c1=O
geom_drugs
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AALKGALVYCZETF-UHFFFAOYSA-N
AALKGALVYCZETF
CCC(O)C(O)CO
qm9
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AALMRCUSSDYMBE-UHFFFAOYSA-N
AALMRCUSSDYMBE
COc1ccc(C2C=C(C)Nc3nc4ccccc4n32)cc1
geom_drugs
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AALOEZGCFHDEHM-UHFFFAOYSA-N
AALOEZGCFHDEHM
N#Cc1c(N)n[nH]c1CCCN
geom_drugs
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AALOKJJBOZKMIL-UHFFFAOYSA-N
AALOKJJBOZKMIL
CC1=C(C#N)C(=O)NC1
qm9
0
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AALPCSZCRJQTNT-UHFFFAOYSA-N
AALPCSZCRJQTNT
C#CCn1nnc(C)n1
qm9
0
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0.3
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AALPWUGBAOXTOC-UHFFFAOYSA-N
AALPWUGBAOXTOC
CCN(CC)CCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12
geom_drugs
0
0.776787
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0
1
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AALQRZYXRYPZSN-UHFFFAOYSA-N
AALQRZYXRYPZSN
Cc1ccc(O)c(C(=O)CC(=O)c2ccc(Cl)cc2)c1
geom_drugs
0
0.866194
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AALQZTJWQWHSPB-UHFFFAOYSA-N
AALQZTJWQWHSPB
COCCCN(C(C)=O)c1nc(-c2ccc(OC)cc2)cs1
geom_drugs
0
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