Datasets:
luxuan-lulu
/
Bioactivity_Final_project

Dataset card Data Studio Files
xet
Community
1
label
int64
Standardized_SMILES
string
MaxAbsEStateIndex
float64
MaxEStateIndex
float64
MinAbsEStateIndex
float64
MinEStateIndex
float64
qed
float64
SPS
float64
MolWt
float64
HeavyAtomMolWt
float64
ExactMolWt
float64
NumValenceElectrons
int64
NumRadicalElectrons
int64
MaxPartialCharge
float64
MinPartialCharge
float64
MaxAbsPartialCharge
float64
MinAbsPartialCharge
float64
FpDensityMorgan1
float64
FpDensityMorgan2
float64
FpDensityMorgan3
float64
BCUT2D_MWHI
float64
BCUT2D_MWLOW
float64
BCUT2D_CHGHI
float64
BCUT2D_CHGLO
float64
BCUT2D_LOGPHI
float64
BCUT2D_LOGPLOW
float64
BCUT2D_MRHI
float64
BCUT2D_MRLOW
float64
AvgIpc
float64
BalabanJ
float64
BertzCT
float64
Chi0
float64
Chi0n
float64
Chi0v
float64
Chi1
float64
Chi1n
float64
Chi1v
float64
Chi2n
float64
Chi2v
float64
Chi3n
float64
Chi3v
float64
Chi4n
float64
Chi4v
float64
HallKierAlpha
float64
Ipc
float64
Kappa1
float64
Kappa2
float64
Kappa3
float64
LabuteASA
float64
PEOE_VSA1
float64
PEOE_VSA10
float64
PEOE_VSA11
float64
PEOE_VSA12
float64
PEOE_VSA13
float64
PEOE_VSA14
float64
PEOE_VSA2
float64
PEOE_VSA3
float64
PEOE_VSA4
float64
PEOE_VSA5
float64
PEOE_VSA6
float64
PEOE_VSA7
float64
PEOE_VSA8
float64
PEOE_VSA9
float64
SMR_VSA1
float64
SMR_VSA10
float64
SMR_VSA2
float64
SMR_VSA3
float64
SMR_VSA4
float64
SMR_VSA5
float64
SMR_VSA6
float64
SMR_VSA7
float64
SMR_VSA8
float64
SMR_VSA9
float64
SlogP_VSA1
float64
SlogP_VSA10
float64
SlogP_VSA11
float64
SlogP_VSA12
float64
SlogP_VSA2
float64
SlogP_VSA3
float64
SlogP_VSA4
float64
SlogP_VSA5
float64
SlogP_VSA6
float64
SlogP_VSA7
float64
SlogP_VSA8
float64
SlogP_VSA9
float64
TPSA
float64
EState_VSA1
float64
EState_VSA10
float64
EState_VSA11
float64
EState_VSA2
float64
EState_VSA3
float64
EState_VSA4
float64
EState_VSA5
float64
EState_VSA6
float64
EState_VSA7
float64
EState_VSA8
float64
EState_VSA9
float64
VSA_EState1
float64
VSA_EState10
float64
VSA_EState2
float64
VSA_EState3
float64
VSA_EState4
float64
VSA_EState5
float64
VSA_EState6
float64
VSA_EState7
float64
VSA_EState8
float64
VSA_EState9
float64
FractionCSP3
float64
HeavyAtomCount
int64
NHOHCount
int64
NOCount
int64
NumAliphaticCarbocycles
int64
NumAliphaticHeterocycles
int64
NumAliphaticRings
int64
NumAmideBonds
int64
NumAromaticCarbocycles
int64
NumAromaticHeterocycles
int64
NumAromaticRings
int64
NumAtomStereoCenters
int64
NumBridgeheadAtoms
int64
NumHAcceptors
int64
NumHDonors
int64
NumHeteroatoms
int64
NumHeterocycles
int64
NumRotatableBonds
int64
NumSaturatedCarbocycles
int64
NumSaturatedHeterocycles
int64
NumSaturatedRings
int64
NumSpiroAtoms
int64
NumUnspecifiedAtomStereoCenters
int64
Phi
float64
RingCount
int64
MolLogP
float64
MolMR
float64
fr_Al_COO
int64
fr_Al_OH
int64
fr_Al_OH_noTert
int64
fr_ArN
int64
fr_Ar_COO
int64
fr_Ar_N
int64
fr_Ar_NH
int64
fr_Ar_OH
int64
fr_COO
int64
fr_COO2
int64
fr_C_O
int64
fr_C_O_noCOO
int64
fr_C_S
int64
fr_HOCCN
int64
fr_Imine
int64
fr_NH0
int64
fr_NH1
int64
fr_NH2
int64
fr_N_O
int64
fr_Ndealkylation1
int64
fr_Ndealkylation2
int64
fr_Nhpyrrole
int64
fr_SH
int64
fr_aldehyde
int64
fr_alkyl_carbamate
int64
fr_alkyl_halide
int64
fr_allylic_oxid
int64
fr_amide
int64
fr_amidine
int64
fr_aniline
int64
fr_aryl_methyl
int64
fr_azide
int64
fr_azo
int64
fr_barbitur
int64
fr_benzene
int64
fr_benzodiazepine
int64
fr_bicyclic
int64
fr_diazo
int64
fr_dihydropyridine
int64
fr_epoxide
int64
fr_ester
int64
fr_ether
int64
fr_furan
int64
fr_guanido
int64
fr_halogen
int64
fr_hdrzine
int64
fr_hdrzone
int64
fr_imidazole
int64
fr_imide
int64
fr_isocyan
int64
fr_isothiocyan
int64
fr_ketone
int64
fr_ketone_Topliss
int64
fr_lactam
int64
fr_lactone
int64
fr_methoxy
int64
fr_morpholine
int64
fr_nitrile
int64
fr_nitro
int64
fr_nitro_arom
int64
fr_nitro_arom_nonortho
int64
fr_nitroso
int64
fr_oxazole
int64
fr_oxime
int64
fr_para_hydroxylation
int64
fr_phenol
int64
fr_phenol_noOrthoHbond
int64
fr_phos_acid
int64
fr_phos_ester
int64
fr_piperdine
int64
fr_piperzine
int64
fr_priamide
int64
fr_prisulfonamd
int64
fr_pyridine
int64
fr_quatN
int64
fr_sulfide
int64
fr_sulfonamd
int64
fr_sulfone
int64
fr_term_acetylene
int64
fr_tetrazole
int64
fr_thiazole
int64
fr_thiocyan
int64
fr_thiophene
int64
fr_unbrch_alkane
int64
fr_urea
int64
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C[C@@H](C#N)C(=O)N1CCC(N(C)C(=O)[C@H]2CCCC(F)(F)C2)CC1
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Oc1cccc(O)c1
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Cc1ccc(C#N)c(NC[C@H](O)CNC(=O)[C@H]2CC23CC3)n1
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CCNc1nc(C)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)s1
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C#Cc1ccc(C(=O)NC[C@@H]2CCCCCN2C(=O)C(C)(F)F)cc1
13.446856
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0.150341
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C[C@H]1[C@H](C)[C@H](OC(=O)N2CCc3ccc(Cl)cc3[C@H](C)C2)O[C@@H](C(=O)O)[C@@H]1C
12.843153
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CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
11.623633
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0.110118
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O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1
12.556365
12.556365
0.016418
-0.876096
0.908577
24.956522
315.413
290.213
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4.094784
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254,297.185794
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CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
11.710139
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CCN(CCC#N)C(=O)CN[C@H](C)c1nnc(C)s1
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COc1cc(C#N)ccc1OCC(=O)N(Cc1ccccc1)Cc1ccccc1C
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Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
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CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
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N#CCN(CCC(=O)O)Cc1cnn(CC2CCC2)c1
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CC[C@]1(C)CC(=O)NC1=O
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C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)N1
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Cc1cc(CNC(=O)Nc2ccc(F)c(C#N)c2)ccc1S(N)(=O)=O
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CN(C)C(=O)O[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
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C=C[C@@H](C(=O)N1CCC2(CCN(CC(N)=O)CC2)C1)c1ccccc1
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COc1ccc(NN=C2C[C@H](C)N(C)C2)c([N+](=O)[O-])c1
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C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@H]1O[C@H]12
13.122623
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Cc1[nH]nc(C(=O)N2C[C@H]3CCN(CC(=O)NCC#N)C[C@H]32)c1C
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OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
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COc1ccc(COCC/N=C(/N)N2CCOCC2)cc1
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Cn1c(C=NN2CCCC2=O)nc2ccc(Cl)cc21
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C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
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CC#CCN1CCC[C@@H](NC(=O)c2c[nH]cc2C)CC1
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0
0
0
1
1
0
0
0
1
1
0
0
0
1
2
0
0
0
1
1
0
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
COc1cc2nc(N(C)CCCNC(=O)[C@@H]3CCCO3)nc(N)c2cc1OC
11.950732
11.950732
0.034819
-0.297851
0.650937
16.178571
389.456
362.24
389.206304
152
0
0.248633
-0.492842
0.492842
0.248633
1.321429
2.071429
2.75
16.508987
10.176754
2.224844
-2.187272
2.334642
-2.355246
5.913478
-0.129521
3.243648
1.623839
838.674059
20.095647
16.526676
16.526676
13.528407
9.328574
9.328574
6.700985
6.700985
4.751805
4.751805
3.163408
3.163408
-2.81
2,734,641.875307
19.937995
8.919449
4.357577
163.71264
30.160955
11.921829
11.499024
11.855519
0
0
4.794537
4.983979
4.983979
0
0
25.328832
38.196658
19.736296
19.005126
28.576307
0
15.284746
0
25.366431
51.597239
12.132734
0
11.499024
25.424092
11.766202
11.499024
0
62.942765
9.5314
0
19.262465
12.132734
0
10.902925
0
111.83
0
4.794537
0
12.011146
53.864545
19.262465
0
26.352329
11.947582
15.284746
19.944256
16.023098
0
22.84488
3.620691
6.808615
2.01527
3.554837
2.192819
1.90215
5.037641
0.526316
28
3
9
0
1
1
1
1
1
2
1
0
8
2
9
2
8
0
1
1
0
0
6.351284
3
1.3507
106.9251
0
0
0
1
0
2
0
0
0
0
1
1
0
0
0
3
1
1
0
0
0
0
0
0
0
0
0
1
0
2
0
0
0
0
1
0
1
0
0
0
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3
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
9.697865
9.697865
0.265178
0.265178
0.577194
11.777778
359.469
334.269
359.188529
138
0
0.118903
-0.507966
0.507966
0.118903
0.814815
1.407407
1.962963
16.477243
9.879901
2.129358
-2.166652
2.350201
-2.099781
5.9818
0.328075
2.723145
2.125013
881.929003
19.062267
15.559686
15.559686
13.223877
9.238733
9.238733
6.28152
6.28152
4.463132
4.463132
3.202405
3.202405
-3.04
1,706,039.432823
18.742227
9.059281
4.574022
160.293311
15.577058
18.105906
0
0
0
0
0
0
0
0
61.521041
58.522853
6.544756
0
9.84339
11.146209
0
0
5.733667
13.344559
13.151638
95.553126
0
11.499024
10.47053
0
11.499024
0
18.258166
0
0
30.034913
78.862772
0
11.146209
0
55.48
0
5.106527
0
5.749512
13.151638
28.870341
11.136556
12.132734
30.331835
43.32194
10.47053
5.60866
0
0
9.697865
11.320427
1.077229
25.90122
0.894492
3.166773
0
0.166667
27
3
3
0
0
0
0
3
0
3
0
0
3
2
3
0
7
0
0
0
0
0
6.288559
3
5.0988
111.7472
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
3
0
0
0
0
0
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1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
13.888363
13.888363
0.214659
-0.404381
0.693922
13.833333
323.371
305.227
323.14339
122
0
0.251596
-0.354188
0.354188
0.251596
1.208333
2
2.75
19.142146
9.994387
2.227977
-2.056178
2.342956
-2.232839
6.097364
0.095654
2.840825
1.912234
927.930051
16.681434
13.371635
13.371635
11.669035
8.033388
8.033388
6.087618
6.087618
4.495042
4.495042
3.430804
3.430804
-2.66
451,418.521395
14.902364
5.760949
2.374585
138.624984
15.617556
5.817221
0
0
5.90718
0
4.794537
4.390415
0
0
24.265468
42.291582
29.686366
5.563451
9.184952
16.810105
0
15.617556
0
12.965578
13.592428
58.905778
0
11.257379
10.633577
4.390415
0
0
24.483587
12.965578
5.817221
21.484892
36.398202
0
22.160304
0
56.92
5.817221
9.184952
0
5.90718
17.624909
35.172633
17.696186
0
7.047672
39.883024
0
13.888363
0
15.525172
6.803475
5.357217
-0.619041
11.046988
0.720211
1.361651
1.915965
0.210526
24
3
4
0
1
1
1
2
1
3
0
0
2
3
5
2
3
0
0
0
0
0
3.577157
4
2.9793
92.4936
0
0
0
0
0
1
1
0
0
0
1
1
0
0
0
0
3
0
0
0
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1
0
0
0
0
0
1
0
0
0
0
0
0
2
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0
0
0
0
0
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1
0
0
0
0
0
0
0
0
0
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0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
CN(C)C[C@@H]1CCCC[C@@]1(O)c1cccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1
11.51154
11.51154
0.042945
-1.779235
0.422463
37.166667
425.478
394.23
425.204967
168
0
0.335335
-0.479242
0.479242
0.335335
1.2
1.933333
2.6
16.708202
9.710076
2.480038
-2.418143
2.425808
-2.607148
5.730213
-0.270708
2.696281
1.816958
743.471477
22.051677
17.217063
17.217063
14.129753
10.199921
10.199921
8.509976
8.509976
6.020558
6.020558
4.413451
4.413451
-1.75
3,580,416.319664
22.924544
9.170393
4.610393
175.013488
39.906273
24.061411
6.103966
6.290027
0
5.969305
0
4.794537
0
0
24.974377
44.633173
12.462662
5.601051
39.8009
5.969305
0
4.89991
5.917906
61.99023
20.6401
29.82892
0
5.749512
4.736863
0
5.749512
0
87.747845
15.132451
5.917906
31.246738
24.265468
0
0
0
139.92
42.276248
30.327174
0
11.667418
11.984273
25.807221
0
18.199101
25.061621
0
9.473726
10.8114
0
13.319479
50.624919
-0.361139
-1.173976
6.771757
-4.909437
0.732547
3.93445
0.666667
30
5
9
1
1
2
0
1
0
1
7
0
8
5
9
1
6
1
1
2
0
0
7.007569
3
-0.103
105.796
1
4
3
0
0
0
0
0
1
1
1
0
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0
0
0
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0
0
0
0
0
0
N#CC1(NC(=O)Cn2c(Cc3ccccc3)nc3ccccc32)CCOCC1
12.839431
12.839431
0.131912
-0.841953
0.744687
15.821429
374.444
352.268
374.174276
142
0
0.240749
-0.381188
0.381188
0.240749
1.142857
1.857143
2.607143
16.474797
9.915685
2.339723
-2.311767
2.213571
-2.513956
5.815165
-0.123458
3.061669
1.607174
1,013.942831
19.39913
15.59693
15.59693
13.689402
9.471537
9.471537
7.119725
7.119725
5.179454
5.179454
3.649839
3.649839
-3.17
3,871,125.418674
18.205323
7.829162
3.754608
163.305099
14.620751
17.908086
0
5.90718
0
0
4.794537
4.983979
5.261892
0
42.464569
17.696186
32.476229
17.102623
9.5314
16.940581
5.261892
14.867867
0
31.346147
13.213764
65.98516
0
6.069221
5.316789
0
0
0
34.210947
22.496978
11.331113
24.229499
54.597304
0
11.033401
0
79.94
5.538925
10.056429
0
12.451936
32.476229
22.421257
0
0
47.031669
23.518744
9.720841
7.286072
0
17.582695
12.545739
2.07587
0.65412
20.172186
1.660328
1.106323
0
0.318182
28
1
6
0
1
1
1
2
1
3
0
0
5
1
6
2
5
0
1
1
0
0
5.090443
4
2.81608
105.5207
0
0
0
0
0
2
0
0
0
0
1
1
0
0
0
3
1
0
0
0
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1
0
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2
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1
0
0
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0
0
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1
0
0
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1
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0
0
0
0
0