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 |