Canonical_QSARr
stringlengths 1
314
| CATMoS_LD50_mgkg
float64 0.01
10k
| num_ghose_violations
float64 0
4
| num_lead_likeness_violations
float64 0
3
| num_lipinski_violations
float64 0
4
| molecular_mass
float64 12
2.29k
| num_carbon_atoms
float64 0
132
| num_oxygen_atoms
float64 0
46
| SMILES
stringlengths 1
314
| log10_LD50
float64 -2
4
| Name
stringlengths 3
196
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|
[O-][N+](=O)C1C=CC(Cl)=CC=1O
| 1,050
| 2
| 2
| 0
| 173.555
| 6
| 3
|
[O-][N+](=O)C1C=CC(Cl)=CC=1O
| 3.021189
|
Phenol, 5-chloro-2-nitro-
|
[O-][N+](=O)C1C=CC(O)=C(C=1)C=O
| 799
| 3
| 2
| 0
| 167.12
| 7
| 4
|
[O-][N+](=O)C1C=CC(O)=C(C=1)C=O
| 2.902547
|
Benzaldehyde, 2-hydroxy-5-nitro-
|
[O-][N+](=O)C1C=CC(O)=C(Cl)C=1
| 900
| 2
| 2
| 0
| 173.555
| 6
| 3
|
[O-][N+](=O)C1C=CC(O)=C(Cl)C=1
| 2.954243
|
Phenol, 2-chloro-4-nitro-
|
[O-][N+](=O)C1C=CC(O)=C2C=1C(=O)C1C(C2=O)=C(O)C=CC=1NC1C=CC=CC=1
| 9,375
| 4
| 1
| 0
| 376.324
| 20
| 6
|
[O-][N+](=O)C1C=CC(O)=C2C=1C(=O)C1C(C2=O)=C(O)C=CC=1NC1C=CC=CC=1
| 3.971971
|
1-Anilino-4,5-dihydroxy-8-nitroanthraquinone
|
[O-][N+](=O)C1C=CC(O)=CC=1
| 255.5
| 1
| 2
| 0
| 139.11
| 6
| 3
|
[O-][N+](=O)C1C=CC(O)=CC=1
| 2.407391
|
Sodium 4-nitrophenolate
|
[O-][N+](=O)C1C=CC(O)=CC=1C(F)(F)F
| 151
| 2
| 2
| 0
| 207.107
| 7
| 3
|
[O-][N+](=O)C1C=CC(O)=CC=1C(F)(F)F
| 2.178977
|
3-Trifluoromethyl-4-nitrophenol
|
[O-][N+](=O)C1C=CC=C(O)C=1
| 744
| 1
| 2
| 0
| 139.11
| 6
| 3
|
[O-][N+](=O)C1C=CC=C(O)C=1
| 2.871573
|
3-Nitrophenol
|
[O-][N+](=O)C1C=CC=C2C=CC=CC2=1
| 150
| 4
| 2
| 0
| 173.171
| 10
| 2
|
[O-][N+](=O)C1C=CC=C2C=CC=CC2=1
| 2.176091
|
1-Nitronaphthalene
|
[O-][N+](=O)C1C=CC=CC=1
| 474
| 1
| 2
| 0
| 123.111
| 6
| 2
|
[O-][N+](=O)C1C=CC=CC=1
| 2.675778
|
Nitrobenzene
|
[O-][N+](=O)C1C=CC=CC=1Cl
| 259
| 1
| 2
| 0
| 157.556
| 6
| 2
|
[O-][N+](=O)C1C=CC=CC=1Cl
| 2.4133
|
1-Chloro-2-nitrobenzene
|
[O-][N+](=O)C1C=CC=CC=1NCCO
| 1,406
| 4
| 2
| 0
| 182.179
| 8
| 3
|
[O-][N+](=O)C1C=CC=CC=1NCCO
| 3.147985
|
Ethanol, 2-[(2-nitrophenyl)amino]-
|
[O-][N+](=O)C1C=CC=CC=1O
| 334
| 1
| 2
| 0
| 139.11
| 6
| 3
|
[O-][N+](=O)C1C=CC=CC=1O
| 2.523746
|
2-Nitrophenol
|
[O-][N+](=O)C1C=NC(Cl)=C(C=1)[N+]([O-])=O
| 50
| 3
| 2
| 0
| 203.541
| 5
| 4
|
[O-][N+](=O)C1C=NC(Cl)=C(C=1)[N+]([O-])=O
| 1.69897
|
Pyridine, 2-chloro-3,5-dinitro-
|
[O-][N+](=O)C1NNC(=O)N=1
| 6,251
| 0
| 2
| 0
| 130.063
| 2
| 3
|
[O-][N+](=O)C1NNC(=O)N=1
| 3.795949
|
3H-1,2,4-Triazol-3-one, 1,2-dihydro-5-nitro-
|
[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O
| 165
| 3
| 2
| 0
| 222.117
| 3
| 6
|
[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O
| 2.217484
|
Cyclonite
|
[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
| 6,091
| 3
| 3
| 0
| 296.156
| 4
| 8
|
[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
| 3.784689
|
Cyclotetramethylenetetranitramine
|
[O-][N+](=O)OC(CO[N+]([O-])=O)CO[N+]([O-])=O
| 464
| 2
| 1
| 0
| 227.085
| 3
| 9
|
[O-][N+](=O)OC(CO[N+]([O-])=O)CO[N+]([O-])=O
| 2.666518
|
Trinitroglycerin
|
[O-][N+](=O)OC1C(O[N+]([O-])=O)C(O)OC(CO[N+]([O-])=O)C1O
| 7,500
| 3
| 2
| 2
| 315.147
| 6
| 12
|
[O-][N+](=O)OC1C(O[N+]([O-])=O)C(O)OC(CO[N+]([O-])=O)C1O
| 3.875061
|
Nitrocellulose
|
[O-][N+](=O)OC1COC2C(O)COC12
| 2,010
| 2
| 2
| 0
| 191.139
| 6
| 6
|
[O-][N+](=O)OC1COC2C(O)COC12
| 3.303196
|
Isosorbide 5-mononitrate
|
[O-][N+](=O)OC1COC2C1OCC2O[N+]([O-])=O
| 747
| 3
| 2
| 0
| 236.136
| 6
| 8
|
[O-][N+](=O)OC1COC2C1OCC2O[N+]([O-])=O
| 2.873321
|
Isosorbide dinitrate
|
[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
| 1,660
| 3
| 2
| 2
| 316.135
| 5
| 12
|
[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
| 3.220108
|
Pentaerythritol tetranitrate
|
[O-][N+](=O)OCC(O)CO[N+]([O-])=O
| 1,065
| 1
| 2
| 0
| 182.088
| 3
| 7
|
[O-][N+](=O)OCC(O)CO[N+]([O-])=O
| 3.02735
| null |
[O-][N+](=O)OCCNC(=O)C1=CN=CC=C1
| 1,220
| 4
| 2
| 0
| 211.177
| 8
| 4
|
[O-][N+](=O)OCCNC(=O)C1=CN=CC=C1
| 3.08636
|
Nicorandil
|
[O-][N+](=O)OCCOCCOCCO[N+]([O-])=O
| 1,000
| 3
| 1
| 0
| 240.168
| 6
| 8
|
[O-][N+](=O)OCCOCCOCCO[N+]([O-])=O
| 3
|
Triethylene glycol dinitrate
|
[O-][N+](=O)OCCOCCO[N+]([O-])=O
| 867
| 2
| 1
| 0
| 196.115
| 4
| 7
|
[O-][N+](=O)OCCOCCO[N+]([O-])=O
| 2.938019
|
Diethylene glycol dinitrate
|
[O-][N+](=O)OCCO[N+]([O-])=O
| 519
| 0
| 2
| 0
| 152.062
| 2
| 6
|
[O-][N+](=O)OCCO[N+]([O-])=O
| 2.715167
|
Ethylene glycol dinitrate
|
[O-][N+]1C=CC(=CC=1)[N+]([O-])=O
| 107
| 1
| 2
| 0
| 140.098
| 5
| 3
|
[O-][N+]1C=CC(=CC=1)[N+]([O-])=O
| 2.029384
|
4-Nitropyridine-1-oxide
|
[O-][N+]1C=CC=CC=1S
| 1,244
| 1
| 2
| 0
| 127.168
| 5
| 1
|
[O-][N+]1C=CC=CC=1S
| 3.09482
|
2-Mercaptopyridine monoxide
|
[O-][N+]1C=C[N+]([O-])=C2C=CC=CC=12
| 500
| 3
| 2
| 0
| 162.148
| 8
| 2
|
[O-][N+]1C=C[N+]([O-])=C2C=CC=CC=12
| 2.69897
|
Quindoxin
|
[O-][N+]1CC(=O)NC2C=CC(Cl)=CC=2C=1C1C=CC=CC=1
| 4,000
| 4
| 3
| 0
| 286.718
| 15
| 2
|
[O-][N+]1CC(=O)NC2C=CC(Cl)=CC=2C=1C1C=CC=CC=1
| 3.60206
|
Demoxepam
|
[O-][N+]1ON=C2C=1C1=NO[N+]([O-])=C1C1=NO[N+]([O-])=C12
| 2,884
| 2
| 3
| 0
| 252.102
| 6
| 6
|
[O-][N+]1ON=C2C=1C1=NO[N+]([O-])=C1C1=NO[N+]([O-])=C12
| 3.459995
|
Benzo[1,2-c:3,4-c':5,6-c'']tris[1,2,5]oxadiazole, 1,4,7-trioxide
|
[SiH3]CCCCC(Cl)(Cl)Cl
| 2,340
| 4
| 2
| 0
| 205.588
| 5
| 0
|
[SiH3]CCCCC(Cl)(Cl)Cl
| 3.369216
|
CERAPP_51724
|
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