Datasets:
openadmet
/
pka-modeling-data

Dataset card Data Studio Files
xet
 Community
1
manual_QC
int64
pKa_model
int64
Enamine_ID
string
SMILES
string
assay_method
string
pka_index
int64
pka_value
float64
pka_std
float64
pka_ionic_strength
float64
pka_temperature
float64
cosolvent
string
cosolvent_fractions
string
comment_code
string
0
1
EN300-114893
O=CC1=CC(C2=NC=CC=C2)=CC=C1
UV-metric
1
4.07725
0.053067
0.193084
24.9731
Methanol
[0.464403, 0.342225, 0.247079]
0
0
1
EN300-17336
CC1=C(O)C(C=O)=C(CO)C=N1
UV-metric
1
3.23395
0.224595
0.192631
25.0519
Methanol
[0.465991, 0.346165, 0.251549]
0
0
1
EN300-725703
CN(C)C1=C(C=O)C=C([N+]([O-])=O)C=C1
UV-metric
1
0.861051
0.036343
0.193494
24.9614
Methanol
[0.46245, 0.340627, 0.245559]
0
0
1
EN300-120242
BrC1=C2C=CC=NC2=C(C=O)C=C1
UV-metric
1
3.59446
0.844263
0.194701
24.9966
Methanol
[0.454266, 0.337872, 0.236513]
0
0
1
EN300-322515
CCOC(=O)C1=NC(C=O)=CC=C1
UV-metric
1
10.5256
0.079986
0.192509
25.0522
Methanol
[0.467846, 0.34806, 0.254125]
0
0
1
EN300-123695
OC(=O)C1(C2=CN=C(Cl)C=C2)CC1
UV-metric
1
4.19139
0.000388
0.193443
24.9872
Methanol
[0.462957, 0.340931, 0.245604]
0
0
1
EN300-24189
OC(=O)C1=CC(Cl)=NNC1=O
UV-metric
1
9.21763
0.000618
0.192118
24.9872
Methanol
[0.468036, 0.348468, 0.252]
0
0
1
EN300-307157
OC(=O)CNC(=O)C1=CC(Cl)=C(Cl)N=C1
UV-metric
1
3.48177
0.006381
0.19274
24.9717
Methanol
[0.464812, 0.343857, 0.249736]
0
0
1
EN300-31338
CC1=C2C=CC=CC2=NC(CN2C=CC=N2)=C1C(O)=O
UV-metric
1
3.64345
0.012916
0.192669
25.1235
Methanol
[0.467648, 0.348141, 0.251842]
0
0
1
EN300-73196
CC1=C(CN)C=CC(Br)=C1
UV-metric
1
9.44815
0.203194
0.191851
25.0106
Methanol
[0.468737, 0.350211, 0.253385]
0
0
1
EN300-52991
CN(CCCCN)C1=CC=CC=C1
UV-metric
1
5.13656
0.006666
0.166065
25.0439
Methanol
[0.491585, 0.392387, 0.295703]
0
0
1
EN300-54895
CC1=NN(C2=CC(C(F)(F)F)=C(CN)C=C2)C(C)=C1
UV-metric
1
10.3743
1.45183
0.196127
25.006
Methanol
[0.429212, 0.3127, 0.227864]
0
0
1
EN300-205738
NCC(=O)NC1=CC=C(I)C=C1
UV-metric
1
7.57307
0.051371
0.192029
24.9681
Methanol
[0.468026, 0.349079, 0.252812]
0
0
1
EN300-110915
NCCS(=O)(=O)C1=CC=C(F)C=C1
UV-metric
1
5.56287
2.16861
0.192938
25.1054
Methanol
[0.466871, 0.345967, 0.249957]
2
0
1
EN300-41714
NCC1=NC=C(C2=CC=CC=C2)N1
UV-metric
1
5.97865
0.003804
0.192813
24.9758
Methanol
[0.464579, 0.343111, 0.249389]
0
0
1
EN300-52808
NCCOC1=C(Br)C=CC=C1
UV-metric
1
9.90482
0.183335
0.192981
25.0422
Methanol
[0.464868, 0.346006, 0.248353]
2
0
1
EN300-203626
NCC1=CC(Cl)=C(C#N)C=C1
UV-metric
1
8.19774
0.043316
0.19269
24.9741
Methanol
[0.464184, 0.345415, 0.251164]
0
0
1
EN300-64100
NC(C#N)C1=C(F)C=CC(Br)=C1
UV-metric
1
4.11036
0.26905
0.192264
24.9696
Methanol
[0.467014, 0.345156, 0.250985]
0
0
1
EN300-39313
NCC1=CC(COCC2=CC=CO2)=CC=C1
UV-metric
1
11.9605
3.40723
0.193431
24.9709
Methanol
[0.462733, 0.341591, 0.245902]
2
0
1
EN300-302132
NCC1=C(Br)C=CC=N1
UV-metric
1
8.53437
0.030248
0.192898
25.107
Methanol
[0.467182, 0.345947, 0.249795]
0
0
1
EN300-202206
NCC1=C(Br)SC=C1
UV-metric
1
8.88696
6.10221
0.192307
25.1781
Methanol
[0.468813, 0.34962, 0.253317]
3
0
1
EN300-179997
BrC1=CN=C2CNCCN12
UV-metric
1
12.5261
2.80969
0.192562
25.03
Methanol
[0.467456, 0.348453, 0.252598]
2
0
1
EN300-44135
C1CN(C2CCNCC2)C2=C(C1)C=CC=C2
UV-metric
1
9.80187
0.04158
0.192567
25.059
Methanol
[0.467515, 0.348636, 0.252674]
0
0
1
EN300-73706
BrC1=CN(C2CCNCC2)N=C1
UV-metric
1
11.9296
4.94884
0.193454
25.0134
Methanol
[0.463918, 0.342696, 0.248111]
2
0
1
EN300-45432
CC1=C(C2=CCNCC2)C2=C(N1)C=CC=C2
UV-metric
1
6.53275
0.035685
0.192639
25.0319
Methanol
[0.467253, 0.348014, 0.252145]
0
0
1
EN300-395211
BrC1=CC(C2CCCN2)=CN=C1
UV-metric
1
0.203239
0.012895
0.192207
24.9838
Methanol
[0.467357, 0.345591, 0.251996]
0
0
1
EN300-158080
CC(N)(CO)C1=CC=CC=C1
UV-metric
1
11.4574
4.05582
0.19341
24.9467
Methanol
[0.461975, 0.340985, 0.246249]
2
0
1
EN300-20501
Clc1ccccc1N=C=S
UV-metric
1
10.3934
0.004942
0.192795
24.9838
Methanol
[0.464905, 0.343681, 0.249348]
4
0
1
EN300-49645
CNC1=NC=C(C(=O)O)C=C1
UV-metric
1
6.60966
0.017579
0.193326
24.9543
Methanol
[0.462973, 0.341729, 0.246727]
0
0
1
EN300-257599
FC(F)(F)C1=CC(Br)=NN1
UV-metric
1
10.1481
1.56929
0.192821
25.0175
Methanol
[0.465343, 0.34527, 0.248998]
2
0
1
EN300-213873
OC(C1=CN=C(Br)C=C1)C(F)(F)F
UV-metric
1
7.31926
10.761
0.192319
24.9659
Methanol
[0.464801, 0.346489, 0.252553]
0
0
1
EN300-186597
BrC1=CC2=C(N=C1)NC(=O)O2
UV-metric
1
6.21676
0.034693
0.192684
25.0477
Methanol
[0.465198, 0.345949, 0.251673]
0
0
1
EN300-29242
BrC1=CC=C(N2C(=O)NC(=O)C2=O)C=C1
UV-metric
1
6.31873
14.8859
0.19312
25.0588
Methanol
[0.46604, 0.344566, 0.249017]
4
0
1
EN300-1644690
CC(=O)NC1=C(C)N=CC(Br)=C1
UV-metric
1
2.64218
0.043639
0.193154
25.0071
Methanol
[0.463726, 0.342351, 0.24796]
0
0
1
EN300-79283
CC(C)C1=NC(C2=CC=C(Br)C=C2)=NN1
UV-metric
1
10.0478
0.041246
0.192593
25.1753
Methanol
[0.46822, 0.347336, 0.251099]
0
0
1
EN300-378263
FC1=C2C(=C(Br)C=C1)CC(=O)N2
UV-metric
1
10.9472
0.010877
0.192725
24.9754
Methanol
[0.464868, 0.343819, 0.249795]
0
0
1
EN300-84057
BrC1=NC(NC(=O)C2=CC=CC=C2)=CC=C1
UV-metric
1
11.7667
0.005211
0.193097
24.9715
Methanol
[0.464457, 0.342513, 0.24677]
0
0
1
EN300-7416562
COC1=CC2=C(C=C1)C(Br)=CC=N2
UV-metric
1
4.36915
0.064993
0.19212
24.965
Methanol
[0.466415, 0.34689, 0.252181]
0
0
1
EN300-311929
CC1=CN2C(=NC=C2)C(Br)=C1
UV-metric
1
5.46664
0.03299
0.192303
25.1527
Methanol
[0.468313, 0.348869, 0.253449]
0
0
1
EN300-7361310
BrC1=CC2=C(N=C1)NC(=O)CC2
UV-metric
1
35.1172
6.51171
0.193392
24.9751
Methanol
[0.462428, 0.3412, 0.246037]
0
0
1
EN300-266687
CN(C)C1=CC(Br)=C(C)C=C1
UV-metric
1
4.58419
0.044502
0.193326
25
Methanol
[0.464315, 0.342263, 0.248565]
0
0
1
EN300-195696
BrC1=CC2=C(C=C1)C(=O)NS2(=O)=O
UV-metric
1
2.26443
0.229669
0.192581
24.9782
Methanol
[0.463892, 0.344758, 0.25117]
0
0
1
EN300-68681
CC1=NC=C(Br)C=C1
UV-metric
1
3.8567
0.051968
0.192561
25.163
Methanol
[0.468243, 0.3474, 0.251208]
0
0
1
EN300-111395
BrC1=CC2=CN=CN2C=C1
UV-metric
1
3.33107
0.309368
0.192407
24.9859
Methanol
[0.463098, 0.345855, 0.252602]
0
0
1
EN300-101075
CC1=NC(Br)=CN1C
UV-metric
1
10.3369
0.942121
0.193543
24.9952
Methanol
[0.464693, 0.340751, 0.247646]
2
0
1
EN300-26667720
CC1=CNC(Br)=N1
UV-metric
1
4.56474
0.115
0.193394
24.9657
Methanol
[0.461871, 0.341017, 0.246243]
0
0
1
EN300-106374
CC1=NC2=C(C=C1)C=CC(Br)=C2
UV-metric
1
4.93765
0.078292
0.194257
25.0068
Methanol
[0.458713, 0.336495, 0.246209]
0
0
1
EN300-80366
O=C(NC1CCN(CC2=CC=CC=C2)CC1)COC1=CC=C(C(C2=CC=CC=C2)=O)C=C1
UV-metric
1
7.89812
0.00295
0.192677
25.0747
Methanol
[0.467743, 0.348165, 0.251824]
0
0
1
EN300-7394812
Clc1ncccc1C(=O)Nc1c(c2ccc(Cl)cc2)cccc1
UV-metric
1
11.9823
0.03275
0.192717
25.0984
Methanol
[0.467639, 0.347459, 0.251687]
0
0
1
EN300-66400
O=CC1=CC(F)=C(N2CCOCC2)C=C1
UV-metric
1
-2.72155
3.27362
0.192516
25.0589
Methanol
[0.467748, 0.347108, 0.251756]
0
0
1
EN300-07699
CC1=CC(C2=CSC(N)=N2)=C(C)N1C1=CC2=C(C=C1)OCO2
UV-metric
1
5.8008
0.973516
0.192831
24.9681
Methanol
[0.464889, 0.342712, 0.248837]
0
0
1
EN300-02950
NC1=NC(C2=CC3=C(C=CC(Br)=C3)OC2=O)=CS1
UV-metric
1
3.75416
0.092781
0.192293
24.9736
Methanol
[0.464777, 0.346668, 0.252578]
0
0
1
EN300-297617
CC1=CC=C(C(N)CC(=O)O)O1
UV-metric
1
8.17729
0.512415
0.195142
25.0234
Methanol
[0.453018, 0.334243, 0.242736]
1,2
0
1
EN300-18391
CCN(CC)C1=CC(O)=C(C=O)C=C1
UV-metric
1
8.94588
0.045148
0.194068
24.9997
Methanol
[0.449668, 0.334518, 0.24038]
0
0
1
EN300-20845
CN(CCC#N)C1=CC=C(C=O)C=C1
UV-metric
1
13.4671
3.08164
0.192785
24.9744
Methanol
[0.464245, 0.345035, 0.250358]
0
0
1
EN300-202557
ClC1=CN=C2C=CC(Br)=CN12
UV-metric
1
4.06028
0.059244
0.193437
25.0023
Methanol
[0.465417, 0.343536, 0.248306]
0
0
1
EN300-697611
CNC(=O)CN1C=NC2=CC=CC=C12
UV-metric
1
4.75322
0.036807
0.19328
24.9671
Methanol
[0.46261, 0.343056, 0.24678]
0
0
1
EN300-248942
CN1N=CC(Br)=C1N
UV-metric
1
2.35829
0.010327
0.192634
25.0073
Methanol
[0.465706, 0.346695, 0.25194]
0
0
1
EN300-107997
NCC1=C(CC(=O)O)C=CC=C1
UV-metric
1
8.06551
0.833246
0.192468
25.0753
Methanol
[0.467643, 0.34739, 0.252127]
0
0
1
EN300-72941
NC1=NC(C2=C(F)C=C(Br)C=C2)=NN1
UV-metric
1
9.8212
0.03179
0.192607
25.1159
Methanol
[0.467635, 0.348383, 0.252441]
0
0
1
EN300-52818
C=C(CCCN(CC1=CC=CC=C1)CC1=CC=CC=C1)C(=O)OCC
UV-metric
1
8.78117
1.05021
0.192905
24.9667
Methanol
[0.464572, 0.342261, 0.248121]
2
0
1
EN300-114158
CC1=CC(CC(CN)C(=O)O)=CC=C1
UV-metric
1
11.3835
0.564185
0.193115
24.9721
Methanol
[0.463992, 0.342412, 0.24664]
2
0
1
EN300-71337
NC1(C(=O)O)CCOC2=C1C=CC=C2
UV-metric
1
8.48235
0.070115
0.19658
25.0104
Methanol
[0.440751, 0.321332, 0.237173]
0
0
1
EN300-7550836
COC(=O)C1=CC(N=C=S)=CC=C1
UV-metric
1
10.3957
0.031927
0.192272
25.1646
Methanol
[0.468667, 0.349317, 0.253659]
0
0
1
EN300-7392028
ClC1=NC2=C(CNCC2)C(Cl)=N1
UV-metric
1
7.76471
0.021402
0.192999
25.0623
Methanol
[0.466902, 0.344519, 0.250418]
0
0
1
EN300-1585490
CC(C)(C)OC(=O)NC1=NC=CC(Cl)=C1C=O
UV-metric
1
2.91253
0.291777
0.192469
24.9777
Methanol
[0.464886, 0.345604, 0.251552]
0
0
1
EN300-7364087
CN(C)C1=C(C=O)C(Br)=CC=C1
UV-metric
1
1.18344
5.92057
0.19312
24.9768
Methanol
[0.464173, 0.341945, 0.246761]
0
0
1
EN300-171078
CCOC(=O)C1=C(Br)SC(N)=N1
UV-metric
1
1.90624
0.033571
0.193554
25.0086
Methanol
[0.462146, 0.34125, 0.245472]
0
0
1
EN300-248456
CC1=NNC(N)=C1Br
UV-metric
1
3.10313
0.003147
0.192924
25.1017
Methanol
[0.467264, 0.345503, 0.249938]
0
0
1
EN300-155264
CC(C)N1N=C(C2CC2)C=C1C=O
UV-metric
1
8.38742
1.46863
0.19263
25.1002
Methanol
[0.467879, 0.348309, 0.252169]
2
0
1
EN300-4346650
CC(C)(C)OC(=O)N1CCN(C2=CC=C(CN)C=C2)CC1
UV-metric
1
9.67095
0.018478
0.192939
24.9722
Methanol
[0.464594, 0.342378, 0.248364]
0
0
1
EN300-31489
COC1=C(C)C=NC(CCl)=C1C
UV-metric
1
10.7243
4.43763
0.193333
25.0339
Methanol
[0.466011, 0.343776, 0.248089]
2
0
1
EN300-1663360
N[C@@H](CCC1=CC=CC=C1)CC(=O)O
UV-metric
1
7.07321
0.279639
0.19245
24.9477
Methanol
[0.466078, 0.343012, 0.250587]
2
0
1
EN300-53914
NC(C(=O)O)C1=C(Br)C=CC=C1
UV-metric
1
12.9564
1.80532
0.192695
24.9661
Methanol
[0.464176, 0.345418, 0.251112]
2
0
1
EN300-66221
CNS(=O)(=O)C1=CC=C(Cl)N=C1
UV-metric
1
10.3261
0.033563
0.1934
24.9702
Methanol
[0.462086, 0.340653, 0.246488]
0
0
1
EN300-7399691
N[C@H]1CCC2=C(Br)C=CC=C12
UV-metric
1
8.89829
0.192157
0.192379
25.1701
Methanol
[0.46855, 0.349012, 0.252927]
0
0
1
EN300-33080
CCOC1=CC=C(CN)C=C1
UV-metric
1
9.15649
2.04272
0.192607
25.051
Methanol
[0.467601, 0.348206, 0.252204]
1,2
0
1
EN300-14587
COC1=C(Br)C=C(C(C)N)C=C1
UV-metric
1
13.9857
2.48303
0.192377
24.9788
Methanol
[0.464947, 0.345816, 0.252371]
2
0
1
EN300-103221
COC1=C(C(=O)O)C=CN=C1
UV-metric
1
4.81853
0.014742
0.193086
24.9716
Methanol
[0.464682, 0.342105, 0.246861]
0
0
1
EN300-1298518
CC1=C(C[C@@H](N)C(=O)O)C=CC=C1
UV-metric
1
10.6634
3.86673
0.193941
24.9945
Methanol
[0.45993, 0.337022, 0.245982]
2
0
1
EN300-32297818
CN1C=NC=C1B1OC(C)(C)C(C)(C)O1
UV-metric
1
4.12924
0.067956
0.193084
25.0199
Methanol
[0.465153, 0.343381, 0.247743]
2
0
1
EN300-125549
CC1=CN2C=C(Br)C=C(C)C2=N1
UV-metric
1
6.50044
0.041049
0.193499
24.9674
Methanol
[0.462772, 0.340637, 0.245459]
0
0
1
EN300-7418076
CC1=C(OC2=C(CN)C=CC=C2)C=CC=C1
UV-metric
1
9.60122
0.012132
0.193309
25.0233
Methanol
[0.46494, 0.342771, 0.246125]
0
0
1
EN300-65653
O=CC1=C2C(=CC=C1)C=NC=C2
UV-metric
1
4.53619
0.007011
0.192934
25.1001
Methanol
[0.466963, 0.345369, 0.249447]
0
0
1
EN300-73758
BrC1=CC=C(CN2CCCC2)C=C1
UV-metric
1
7.72199
0.043723
0.192639
25.1
Methanol
[0.46796, 0.348334, 0.252127]
2
0
1
EN300-718138
COC1=C(O)C=CC(CC(N)C(=O)O)=C1
UV-metric
1
10.0116
0.036521
0.192792
24.9808
Methanol
[0.464525, 0.342945, 0.249361]
0
0
1
EN300-253790
N#CC1=C(N)C2=C(O1)C=C(Br)C=C2
UV-metric
1
5.65088
1.85526
0.192986
24.9794
Methanol
[0.464272, 0.343043, 0.24774]
0
0
1
EN300-111356
FC1=C2C(=C(Br)C=C1)C=NC=C2
UV-metric
1
3.63878
0.07441
0.193384
25.0256
Methanol
[0.463769, 0.342985, 0.250196]
0
0
1
EN300-127190
O=C(O)C1=C2C(=C(Br)C=C1)C=CN2
UV-metric
1
4.19555
0.029433
0.192389
24.966
Methanol
[0.466462, 0.344203, 0.250768]
0
0
1
EN300-26975844
BrC1=CC2=C(C=CC=C2N2CCNCC2)S1
UV-metric
1
8.8274
0.012204
0.193432
24.959
Methanol
[0.463626, 0.341695, 0.245674]
0
0
1
EN300-2672417
COC1=CC(OC)=NC=C1CCl
UV-metric
1
4.45978
0.031511
0.193432
24.9666
Methanol
[0.462132, 0.340926, 0.245992]
0
0
1
EN300-35874
CC1=NOC(N)=C1I
UV-metric
1
7.6311
0.019559
0.192729
25.0471
Methanol
[0.466295, 0.347963, 0.251763]
0
0
1
EN300-69859
CC1=NC2=CC=CC=C2C(C=O)=C1
UV-metric
1
5.29999
0.039708
0.192396
24.9836
Methanol
[0.464854, 0.345959, 0.252089]
0
0
1
EN300-227443
IC1=CC2=C(C=CC=C2)N1
UV-metric
1
16.2664
3.95224
0.192836
25.0747
Methanol
[0.465986, 0.345466, 0.252395]
3
0
1
EN300-7414532
CN(C)/C=C/C(=O)C1=CC=CN=C1
UV-metric
1
4.17625
0.044814
0.193195
25.0184
Methanol
[0.463805, 0.342064, 0.24771]
0
0
1
EN300-6489832
CC(C)(C)C(=O)NC1=NC(Cl)=CC=C1C=O
UV-metric
1
11.3536
0.022577
0.193499
24.9585
Methanol
[0.462495, 0.340858, 0.245491]
0
0
1
EN300-736766
COC1=C(CN)C=CC(F)=C1
UV-metric
1
12.5621
0.644766
0.19256
25.0322
Methanol
[0.465929, 0.346329, 0.251877]
2
0
1
EN300-1256173
CC1=CC=C(C(N)CCO)C=C1
UV-metric
1
9.87278
0.649112
0.192623
25.1146
Methanol
[0.467582, 0.346084, 0.25074]
0
0
1
EN300-75830
O=CC1=C(Cl)C=CC2=CC=CN=C12
UV-metric
1
3.78202
0.126073
0.192872
24.9786
Methanol
[0.464572, 0.342291, 0.248406]
0
0
1
EN300-306224
CCC(N)CC1=CC=C(Br)C=C1
UV-metric
1
10.0217
0.453521
0.193084
24.9743
Methanol
[0.464467, 0.342588, 0.246796]
2