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)C1=CC(=C(C=C1)N=NC1=C(O)C=CC2=CC=CC=C21)[N+]([O-])=O | 10,001 | 4 | 2 | 0 | 338.279 | 16 | 5 | [O-][N+](=O)C1=CC(=C(C=C1)N=NC1=C(O)C=CC2=CC=CC=C21)[N+]([O-])=O | 4.000043 | C.I. Pigment Orange 5 |
[O-][N+](=O)C1=CC(=C(C=C1)ON=CC1=CC(Br)=C(O)C(Br)=C1)[N+]([O-])=O | 1,100 | 4 | 1 | 0 | 461.022 | 13 | 6 | [O-][N+](=O)C1=CC(=C(C=C1)ON=CC1=CC(Br)=C(O)C(Br)=C1)[N+]([O-])=O | 3.041393 | Bromofenoxim |
[O-][N+](=O)C1=CC(=C(Cl)C(=C1NC1N=CC(=CC=1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F | 5,288 | 3 | 1 | 1 | 465.093 | 13 | 4 | [O-][N+](=O)C1=CC(=C(Cl)C(=C1NC1N=CC(=CC=1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F | 3.723291 | Fluazinam |
[O-][N+](=O)C1=CC(=C(O)C(=C1)C1CCCCC1)[N+]([O-])=O | 131.5 | 4 | 3 | 0 | 266.253 | 12 | 5 | [O-][N+](=O)C1=CC(=C(O)C(=C1)C1CCCCC1)[N+]([O-])=O | 2.118926 | Dinex |
[O-][N+](=O)C1=CC(=C(O)C(=C1)[N+]([O-])=O)[N+]([O-])=O | 200 | 3 | 2 | 0 | 229.104 | 6 | 7 | [O-][N+](=O)C1=CC(=C(O)C(=C1)[N+]([O-])=O)[N+]([O-])=O | 2.30103 | Ammonium picrate |
[O-][N+](=O)C1=CC(=C2C(=C1)C(=O)C1C=C(C=CC2=1)[N+]([O-])=O)[N+]([O-])=O | 9,910 | 4 | 3 | 0 | 315.197 | 13 | 7 | [O-][N+](=O)C1=CC(=C2C(=C1)C(=O)C1C=C(C=CC2=1)[N+]([O-])=O)[N+]([O-])=O | 3.996074 | 2,4,7-Trinitrofluoren-9-one |
[O-][N+](=O)C1=CC(=CC(=C1Cl)[N+]([O-])=O)C(F)(F)F | 930 | 3 | 3 | 0 | 270.55 | 7 | 4 | [O-][N+](=O)C1=CC(=CC(=C1Cl)[N+]([O-])=O)C(F)(F)F | 2.968483 | 2-Chloro-1,3-dinitro-5-(trifluoromethyl)benzene |
[O-][N+](=O)C1=CC(=CC(=C1NC1=CC(=CC=C1Cl)C(F)(F)F)C(F)(F)F)[N+]([O-])=O | 94 | 3 | 1 | 1 | 429.66 | 14 | 4 | [O-][N+](=O)C1=CC(=CC(=C1NC1=CC(=CC=C1Cl)C(F)(F)F)C(F)(F)F)[N+]([O-])=O | 1.973128 | Fentrifanil |
[O-][N+](=O)C1=CC(=CC=C1)C(F)(F)F | 610 | 2 | 2 | 0 | 191.108 | 7 | 2 | [O-][N+](=O)C1=CC(=CC=C1)C(F)(F)F | 2.78533 | 1-Nitro-3-(trifluoromethyl)benzene |
[O-][N+](=O)C1=CC(=CC=C1)NC(=O)C1=CC2C=CC=CC=2C=C1O | 7,500 | 4 | 2 | 0 | 308.293 | 17 | 4 | [O-][N+](=O)C1=CC(=CC=C1)NC(=O)C1=CC2C=CC=CC=2C=C1O | 3.875061 | 3-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide |
[O-][N+](=O)C1=CC(=CC=C1Cl)C(O)=O | 3,150 | 3 | 2 | 0 | 201.565 | 7 | 4 | [O-][N+](=O)C1=CC(=CC=C1Cl)C(O)=O | 3.498311 | Benzoic acid, 4-chloro-3-nitro- |
[O-][N+](=O)C1=CC(=CC=C1Cl)S(O)(=O)=O | 10,001 | 3 | 2 | 0 | 237.62 | 6 | 5 | [O-][N+](=O)C1=CC(=CC=C1Cl)S(O)(=O)=O | 4.000043 | Benzenesulfonic acid, 4-chloro-3-nitro-, potassium salt |
[O-][N+](=O)C1=CC(=CC=C1NC1C=CC=CC=1)S(=O)(=O)NC1C=CC=CC=1 | 5,626 | 4 | 1 | 0 | 369.402 | 18 | 4 | [O-][N+](=O)C1=CC(=CC=C1NC1C=CC=CC=1)S(=O)(=O)NC1C=CC=CC=1 | 3.7502 | C.I.Disperse Yellow 42 |
[O-][N+](=O)C1=CC(Br)=CC2NC(=NC=21)C(F)(F)F | 1.23 | 4 | 3 | 0 | 310.029 | 8 | 2 | [O-][N+](=O)C1=CC(Br)=CC2NC(=NC=21)C(F)(F)F | 0.089905 | Benzimidazole, 6-bromo-4-nitro-2-(trifluoromethyl)- |
[O-][N+](=O)C1=CC(Cl)=C(C=C1)NS(=O)(=O)C1=CC(=C(Cl)C=C1)C(F)(F)F | 132 | 4 | 1 | 0 | 415.176 | 13 | 4 | [O-][N+](=O)C1=CC(Cl)=C(C=C1)NS(=O)(=O)C1=CC(=C(Cl)C=C1)C(F)(F)F | 2.120574 | Flusulfamide |
[O-][N+](=O)C1=CC(Cl)=C(N=NC2C=CC(=CC=2)N2CCS(=O)(=O)CC2)C(Cl)=C1 | 3,200 | 4 | 1 | 0 | 429.285 | 16 | 4 | [O-][N+](=O)C1=CC(Cl)=C(N=NC2C=CC(=CC=2)N2CCS(=O)(=O)CC2)C(Cl)=C1 | 3.50515 | 4-{4-[(2,6-Dichloro-4-nitrophenyl)diazenyl]phenyl}thiomorpholine 1,1-dioxide |
[O-][N+](=O)C1=CC(Cl)=CC(C(O)=O)=C1Cl | 3,500 | 3 | 2 | 0 | 236.01 | 7 | 4 | [O-][N+](=O)C1=CC(Cl)=CC(C(O)=O)=C1Cl | 3.544068 | 2,5-Dichloro-3-nitrobenzoic acid |
[O-][N+](=O)C1=CC(Cl)=CC(C2C=C(Cl)C=C(C=2O)[N+]([O-])=O)=C1O | 10 | 4 | 2 | 0 | 345.094 | 12 | 6 | [O-][N+](=O)C1=CC(Cl)=CC(C2C=C(Cl)C=C(C=2O)[N+]([O-])=O)=C1O | 1 | Menichlopholan |
[O-][N+](=O)C1=CC(I)=C(O)C(I)=C1 | 170 | 3 | 2 | 0 | 390.902 | 6 | 3 | [O-][N+](=O)C1=CC(I)=C(O)C(I)=C1 | 2.230449 | 2,6-Diiodo-4-nitrophenol |
[O-][N+](=O)C1=CC(OC(=O)OC2C=C(C(Cl)=CC=2Cl)[N+]([O-])=O)=C(Cl)C=C1Cl | 3,500 | 3 | 1 | 1 | 441.994 | 13 | 7 | [O-][N+](=O)C1=CC(OC(=O)OC2C=C(C(Cl)=CC=2Cl)[N+]([O-])=O)=C(Cl)C=C1Cl | 3.544068 | Bis(2,4-dichloro-5-nitrophenyl) carbonate |
[O-][N+](=O)C1=CC2C(=NCC(=O)NC=2C=C1)C1=CC=CC=C1Cl | 10,001 | 4 | 3 | 0 | 315.716 | 15 | 3 | [O-][N+](=O)C1=CC2C(=NCC(=O)NC=2C=C1)C1=CC=CC=C1Cl | 4.000043 | Clonazepam |
[O-][N+](=O)C1=CC2C(=NON=2=O)C(=C1)[N+]([O-])=O | 1,100 | 3 | 2 | 0 | 226.104 | 6 | 6 | [O-][N+](=O)C1=CC2C(=NON=2=O)C(=C1)[N+]([O-])=O | 3.041393 | 2,1,3-Benzoxadiazole, 4,6-dinitro-, 1-oxide |
[O-][N+](=O)C1=CC2C3=CC=CC=C3C=CC=2O1 | 439 | 4 | 2 | 0 | 213.192 | 12 | 3 | [O-][N+](=O)C1=CC2C3=CC=CC=C3C=CC=2O1 | 2.642465 | 2-Nitronaphtho(2,1-b)furan |
[O-][N+](=O)C1=CC2NC=NC=2C=C1 | 1,600 | 3 | 2 | 0 | 163.136 | 7 | 2 | [O-][N+](=O)C1=CC2NC=NC=2C=C1 | 3.20412 | 1H-Benzimidazole, 6-nitro-, nitrate (1:1) |
[O-][N+](=O)C1=CC2SC(NC(=O)C3C=CC(=CC=3)[N+]([O-])=O)=NC=2C=C1 | 1,500 | 4 | 3 | 0 | 344.308 | 14 | 5 | [O-][N+](=O)C1=CC2SC(NC(=O)C3C=CC(=CC=3)[N+]([O-])=O)=NC=2C=C1 | 3.176091 | Benzothiazole, 6-nitro-2-(p-nitrobenzoylamino)- |
[O-][N+](=O)C1=CC=C(C=C1C(O)=O)OC1=CC=C(C=C1Cl)C(F)(F)F | 1,480 | 4 | 1 | 0 | 361.659 | 14 | 5 | [O-][N+](=O)C1=CC=C(C=C1C(O)=O)OC1=CC=C(C=C1Cl)C(F)(F)F | 3.170262 | Acifluorfen-sodium |
[O-][N+](=O)C1=CC=C(C=NN2CC(=O)NC2=O)O1 | 604 | 4 | 2 | 0 | 238.159 | 8 | 5 | [O-][N+](=O)C1=CC=C(C=NN2CC(=O)NC2=O)O1 | 2.781037 | Nitrofurantoin |
[O-][N+](=O)C1=CC=C(C=NN2CCNC2=O)O1 | 1,681 | 4 | 2 | 0 | 224.176 | 8 | 4 | [O-][N+](=O)C1=CC=C(C=NN2CCNC2=O)O1 | 3.225568 | 1-[(5-Nitrofurfurylidene)amino]-2-imidazolidinone |
[O-][N+](=O)C1=CC=C(C=NN2CCOC2=O)O1 | 2,336 | 4 | 2 | 0 | 225.16 | 8 | 5 | [O-][N+](=O)C1=CC=C(C=NN2CCOC2=O)O1 | 3.368473 | Furazolidone |
[O-][N+](=O)C1=CC=C(CN=NC(=O)CN2CCOCC2)O1 | 420 | 4 | 3 | 0 | 282.256 | 11 | 5 | [O-][N+](=O)C1=CC=C(CN=NC(=O)CN2CCOCC2)O1 | 2.623249 | 4-Morpholineacetic acid, (5-nitrofurfurylidene)hydrazide |
[O-][N+](=O)C1=CC=C(Cl)C=C1Cl | 684 | 3 | 2 | 0 | 192.001 | 6 | 2 | [O-][N+](=O)C1=CC=C(Cl)C=C1Cl | 2.835056 | 2,4-Dichloronitrobenzene |
[O-][N+](=O)C1=CC=C(F)C=C1F | 200 | 1 | 2 | 0 | 159.091 | 6 | 2 | [O-][N+](=O)C1=CC=C(F)C=C1F | 2.30103 | 2,4-Difluoronitrobenzene |
[O-][N+](=O)C1=CC=C(O)C2N=CC=CC1=2 | 510 | 4 | 2 | 0 | 190.158 | 9 | 3 | [O-][N+](=O)C1=CC=C(O)C2N=CC=CC1=2 | 2.70757 | Nitroxoline |
[O-][N+](=O)C1=CC=CC(Cl)=C1Cl | 446 | 3 | 2 | 0 | 192.001 | 6 | 2 | [O-][N+](=O)C1=CC=CC(Cl)=C1Cl | 2.649335 | 2,3-Dichloronitrobenzene |
[O-][N+](=O)C1=CC=CC2C1=CC=CC=2[N+]([O-])=O | 116 | 4 | 2 | 0 | 218.168 | 10 | 4 | [O-][N+](=O)C1=CC=CC2C1=CC=CC=2[N+]([O-])=O | 2.064458 | 1,5-Dinitronaphthalene |
[O-][N+](=O)C1=CC=CC=C1C1C=CC=CC=1 | 1,230 | 4 | 2 | 0 | 199.209 | 12 | 2 | [O-][N+](=O)C1=CC=CC=C1C1C=CC=CC=1 | 3.089905 | 2-Nitro-1,1'-biphenyl |
[O-][N+](=O)C1=CN=C(S1)N1CCNC1=O | 900 | 4 | 2 | 0 | 214.206 | 6 | 3 | [O-][N+](=O)C1=CN=C(S1)N1CCNC1=O | 2.954243 | Niridazole |
[O-][N+](=O)C1=CN=CN1CCN1CCOCC1 | 1,540 | 4 | 2 | 0 | 226.236 | 9 | 3 | [O-][N+](=O)C1=CN=CN1CCN1CCOCC1 | 3.187521 | Nimorazole |
[O-][N+](=O)C1=CNC=N1 | 600 | 1 | 2 | 0 | 113.076 | 3 | 2 | [O-][N+](=O)C1=CNC=N1 | 2.778151 | 1H-Imidazole, 4-nitro- |
[O-][N+](=O)C1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl | 1,550 | 3 | 2 | 0 | 295.336 | 6 | 2 | [O-][N+](=O)C1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl | 3.190332 | Pentachloronitrobenzene |
[O-][N+](=O)C1C(Cl)=C(Cl)C2NC(=NC=2C=1Cl)C(F)(F)F | 14.656 | 4 | 2 | 0 | 334.468 | 8 | 2 | [O-][N+](=O)C1C(Cl)=C(Cl)C2NC(=NC=2C=1Cl)C(F)(F)F | 1.166015 | Benzimidazole, 5-nitro-4,6,7-trichloro-2-(trifluoromethyl)- |
[O-][N+](=O)C1C2=C(C=CC=1C(O)=O)C(=O)C1=CC=CC=C1C2=O | 3,500 | 4 | 3 | 0 | 297.222 | 15 | 6 | [O-][N+](=O)C1C2=C(C=CC=1C(O)=O)C(=O)C1=CC=CC=C1C2=O | 3.544068 | 1-Nitro-2-carboxyanthraquinone |
[O-][N+](=O)C1C=C(C(=CC=1)NC1C=CC(O)=CC=1)[N+]([O-])=O | 10,001 | 4 | 3 | 0 | 275.22 | 12 | 5 | [O-][N+](=O)C1C=C(C(=CC=1)NC1C=CC(O)=CC=1)[N+]([O-])=O | 4.000043 | 4-(2,4-Dinitroanilino)phenol |
[O-][N+](=O)C1C=C(C(C=CC2=CC=C(C=C2S(O)(=O)=O)[N+]([O-])=O)=CC=1)S(O)(=O)=O | 10,001 | 4 | 1 | 0 | 430.372 | 14 | 10 | [O-][N+](=O)C1C=C(C(C=CC2=CC=C(C=C2S(O)(=O)=O)[N+]([O-])=O)=CC=1)S(O)(=O)=O | 4.000043 | 4,4'-Dinitro-2,2'-stilbenesulfonic acid |
[O-][N+](=O)C1C=C(C(F)=CC=1F)[N+]([O-])=O | 50 | 2 | 2 | 0 | 204.088 | 6 | 4 | [O-][N+](=O)C1C=C(C(F)=CC=1F)[N+]([O-])=O | 1.69897 | Benzene, 1,5-difluoro-2,4-dinitro- |
[O-][N+](=O)C1C=C(C(NC2N=C(NC3C(=CC(=CC=3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(=CC=2[N+]([O-])=O)[N+]([O-])=O)=C(C=1)[N+]([O-])=O)[N+]([O-])=O | 7,500 | 2 | 0 | 3 | 621.304 | 17 | 16 | [O-][N+](=O)C1C=C(C(NC2N=C(NC3C(=CC(=CC=3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(=CC=2[N+]([O-])=O)[N+]([O-])=O)=C(C=1)[N+]([O-])=O)[N+]([O-])=O | 3.875061 | 2,6-Pyridinediamine, 3,5-dinitro-N,N'-bis(2,4,6-trinitrophenyl)- |
[O-][N+](=O)C1C=C(C(O)=C(C=1)C(O)=O)[N+]([O-])=O | 860 | 4 | 2 | 0 | 228.116 | 7 | 7 | [O-][N+](=O)C1C=C(C(O)=C(C=1)C(O)=O)[N+]([O-])=O | 2.934498 | Benzoic acid, 2-hydroxy-3,5-dinitro- |
[O-][N+](=O)C1C=C(C=C(C=1)C(O)=O)C(O)=O | 4,195.5 | 4 | 2 | 0 | 211.129 | 8 | 6 | [O-][N+](=O)C1C=C(C=C(C=1)C(O)=O)C(O)=O | 3.622784 | Zinc 5-nitroisophthalate |
[O-][N+](=O)C1C=C(C=C(C=1)[N+]([O-])=O)[N+]([O-])=O | 262.5 | 3 | 2 | 0 | 213.105 | 6 | 6 | [O-][N+](=O)C1C=C(C=C(C=1)[N+]([O-])=O)[N+]([O-])=O | 2.419129 | 1,3,5-Trinitrobenzene |
[O-][N+](=O)C1C=C(C=CC=1)S(O)(=O)=O | 9,250 | 3 | 2 | 0 | 203.175 | 6 | 5 | [O-][N+](=O)C1C=C(C=CC=1)S(O)(=O)=O | 3.966142 | Sodium 3-nitrobenzenesulfonate |
[O-][N+](=O)C1C=C(C=CC=1)[N+]([O-])=O | 76.125 | 2 | 2 | 0 | 168.108 | 6 | 4 | [O-][N+](=O)C1C=C(C=CC=1)[N+]([O-])=O | 1.881527 | 1,3-Dinitrobenzene |
[O-][N+](=O)C1C=C(C=CC=1Cl)C(F)(F)F | 1,075 | 3 | 2 | 0 | 225.553 | 7 | 2 | [O-][N+](=O)C1C=C(C=CC=1Cl)C(F)(F)F | 3.031408 | 1-Chloro-2-nitro-4-(trifluoromethyl)benzene |
[O-][N+](=O)C1C=C(C=CC=1Cl)[N+]([O-])=O | 898 | 3 | 2 | 0 | 202.553 | 6 | 4 | [O-][N+](=O)C1C=C(C=CC=1Cl)[N+]([O-])=O | 2.953276 | 1-Chloro-2,4-dinitrobenzene |
[O-][N+](=O)C1C=C(C=CC=1NCCO)N(CCO)CCO | 1,813 | 4 | 2 | 0 | 285.3 | 12 | 5 | [O-][N+](=O)C1C=C(C=CC=1NCCO)N(CCO)CCO | 3.258398 | HC Blue 2 |
[O-][N+](=O)C1C=C(C=CC=1O)[N+]([O-])=O | 40 | 3 | 2 | 0 | 184.107 | 6 | 5 | [O-][N+](=O)C1C=C(C=CC=1O)[N+]([O-])=O | 1.60206 | 2,4-Dinitrophenol sodium salt |
[O-][N+](=O)C1C=C(C=CC=1OC1C=CC(=CC=1)[N+]([O-])=O)C(F)(F)F | 9,000 | 4 | 2 | 0 | 328.202 | 13 | 5 | [O-][N+](=O)C1C=C(C=CC=1OC1C=CC(=CC=1)[N+]([O-])=O)C(F)(F)F | 3.954243 | Fluorodifen |
[O-][N+](=O)C1C=C(C=O)C(Cl)=CC=1 | 3,200 | 3 | 2 | 0 | 185.566 | 7 | 3 | [O-][N+](=O)C1C=C(C=O)C(Cl)=CC=1 | 3.50515 | 2-Chloro-5-nitrobenzaldehyde |
[O-][N+](=O)C1C=C(Cl)C(=CC=1)NC(=O)C1C=C(Cl)C=CC=1O | 2,656.5 | 4 | 2 | 0 | 327.123 | 13 | 4 | [O-][N+](=O)C1C=C(Cl)C(=CC=1)NC(=O)C1C=C(Cl)C=CC=1O | 3.42431 | Niclosamide |
[O-][N+](=O)C1C=C(Cl)C(Cl)=CC=1 | 794 | 3 | 2 | 0 | 192.001 | 6 | 2 | [O-][N+](=O)C1C=C(Cl)C(Cl)=CC=1 | 2.899821 | 3,4-Dichloronitrobenzene |
[O-][N+](=O)C1C=C(Cl)C(N=NC2C=CC(=CC=2Cl)N(CCO)CCO)=C(Br)C=1 | 3,465 | 4 | 0 | 0 | 478.13 | 16 | 4 | [O-][N+](=O)C1C=C(Cl)C(N=NC2C=CC(=CC=2Cl)N(CCO)CCO)=C(Br)C=1 | 3.539703 | Ethanol, 2,2'-[[4-[(2-bromo-6-chloro-4-nitrophenyl)azo]-3-chlorophenyl]imino]bis- |
[O-][N+](=O)C1C=C(Cl)C2N=C(NC=2C=1)C(F)(F)F | 9.865 | 4 | 3 | 0 | 265.578 | 8 | 2 | [O-][N+](=O)C1C=C(Cl)C2N=C(NC=2C=1)C(F)(F)F | 0.994097 | Benzimidazole, 4-chloro-6-nitro-2-(trifluoromethyl)- |
[O-][N+](=O)C1C=C(Cl)C=C(C(O)=O)C=1Cl | 2,640 | 3 | 2 | 0 | 236.01 | 7 | 4 | [O-][N+](=O)C1C=C(Cl)C=C(C(O)=O)C=1Cl | 3.421604 | Sodium 2,5-dichloro-3-nitrobenzoate |
[O-][N+](=O)C1C=C(Cl)C=C(Cl)C=1 | 390 | 3 | 2 | 0 | 192.001 | 6 | 2 | [O-][N+](=O)C1C=C(Cl)C=C(Cl)C=1 | 2.591065 | Benzene, 1,3-dichloro-5-nitro- |
[O-][N+](=O)C1C=C(Cl)C=CC=1 | 432 | 1 | 2 | 0 | 157.556 | 6 | 2 | [O-][N+](=O)C1C=C(Cl)C=CC=1 | 2.635484 | 1-Chloro-3-nitrobenzene |
[O-][N+](=O)C1C=C(Cl)C=CC=1Cl | 1,105 | 3 | 2 | 0 | 192.001 | 6 | 2 | [O-][N+](=O)C1C=C(Cl)C=CC=1Cl | 3.043362 | 1,4-Dichloro-2-nitrobenzene |
[O-][N+](=O)C1C=C(Cl)C=CC=1N=NC1=C2C=CC=CC2=CC(C(=O)NC2=CC(Cl)=C(C=C2)NC(=O)C2C=C3C=CC=CC3=C(N=NC3C=CC(Cl)=CC=3[N+]([O-])=O)C=2O)=C1O | 10,000 | 0 | 0 | 4 | 850.031 | 40 | 8 | [O-][N+](=O)C1C=C(Cl)C=CC=1N=NC1=C2C=CC=CC2=CC(C(=O)NC2=CC(Cl)=C(C=C2)NC(=O)C2C=C3C=CC=CC3=C(N=NC3C=CC(Cl)=CC=3[N+]([O-])=O)C=2O)=C1O | 4 | 2-Naphthalenecarboxamide, N,N'-(2-chloro-1,4-phenylene)bis[4-[(4-chloro-2-nitrophenyl)azo]-3-hydroxy- |
[O-][N+](=O)C1C=C(O)C=CC=1NCCCO | 3,500 | 4 | 2 | 0 | 212.205 | 9 | 4 | [O-][N+](=O)C1C=C(O)C=CC=1NCCCO | 3.544068 | 4-Hydroxypropylamino-3-nitrophenol |
[O-][N+](=O)C1C=C2C(=CC=1)C(N=NC1=CC=C3C=CC=CC3=C1O)=C(O)C=C2S(O)(=O)=O | 10,001 | 4 | 1 | 0 | 439.405 | 20 | 7 | [O-][N+](=O)C1C=C2C(=CC=1)C(N=NC1=CC=C3C=CC=CC3=C1O)=C(O)C=C2S(O)(=O)=O | 4.000043 | C.I. Mordant Black 11, monosodium salt |
[O-][N+](=O)C1C=C2C(=NCC(=O)NC2=CC=1)C1C=CC=CC=1 | 825 | 4 | 3 | 0 | 281.271 | 15 | 3 | [O-][N+](=O)C1C=C2C(=NCC(=O)NC2=CC=1)C1C=CC=CC=1 | 2.916454 | Nitrazepam |
[O-][N+](=O)C1C=C2C=CC=CC2=CC=1 | 4,400 | 4 | 2 | 0 | 173.171 | 10 | 2 | [O-][N+](=O)C1C=C2C=CC=CC2=CC=1 | 3.643453 | 2-Nitronaphthalene |
[O-][N+](=O)C1C=C2COP(=S)(OC2=CC=1)N1CCCCC1 | 250 | 4 | 3 | 0 | 314.303 | 12 | 4 | [O-][N+](=O)C1C=C2COP(=S)(OC2=CC=1)N1CCCCC1 | 2.39794 | null |
[O-][N+](=O)C1C=C2NC(=O)NC2=CC=1 | 6,251 | 3 | 2 | 0 | 179.135 | 7 | 3 | [O-][N+](=O)C1C=C2NC(=O)NC2=CC=1 | 3.795949 | 2H-Benzimidazol-2-one, 1,3-dihydro-5-nitro- |
[O-][N+](=O)C1C=CC(=CC=1)C(=O)Cl | 5,600 | 3 | 2 | 0 | 185.566 | 7 | 3 | [O-][N+](=O)C1C=CC(=CC=1)C(=O)Cl | 3.748188 | 4-Nitrobenzoyl chloride |
[O-][N+](=O)C1C=CC(=CC=1)C(=O)NCC(O)CCl | 120 | 4 | 3 | 0 | 258.661 | 10 | 4 | [O-][N+](=O)C1C=CC(=CC=1)C(=O)NCC(O)CCl | 2.079181 | null |
[O-][N+](=O)C1C=CC(=CC=1)C(O)=O | 1,960 | 3 | 2 | 0 | 167.12 | 7 | 4 | [O-][N+](=O)C1C=CC(=CC=1)C(O)=O | 3.292256 | Benzoic acid, 4-nitro-, ammonium salt |
[O-][N+](=O)C1C=CC(=CC=1)C(O)C(CO)NC(=O)C(Cl)Cl | 3,175 | 4 | 2 | 0 | 323.132 | 11 | 5 | [O-][N+](=O)C1C=CC(=CC=1)C(O)C(CO)NC(=O)C(Cl)Cl | 3.501744 | Chloramphenicol |
[O-][N+](=O)C1C=CC(=CC=1)C(O)C(COC(=O)CCC(O)=O)NC(=O)C(Cl)Cl | 8,300 | 4 | 1 | 0 | 423.205 | 15 | 8 | [O-][N+](=O)C1C=CC(=CC=1)C(O)C(COC(=O)CCC(O)=O)NC(=O)C(Cl)Cl | 3.919078 | Chloramphenicol succinate |
[O-][N+](=O)C1C=CC(=CC=1)C1=CC=C(C=NN2CC(=O)NC2=O)O1 | 7,432 | 4 | 3 | 0 | 314.257 | 14 | 5 | [O-][N+](=O)C1C=CC(=CC=1)C1=CC=C(C=NN2CC(=O)NC2=O)O1 | 3.871106 | Dantrolene |
[O-][N+](=O)C1C=CC(=CC=1)C1C=CC=CC=1 | 2,230 | 4 | 2 | 0 | 199.209 | 12 | 2 | [O-][N+](=O)C1C=CC(=CC=1)C1C=CC=CC=1 | 3.348305 | 4-Nitrobiphenyl |
[O-][N+](=O)C1C=CC(=CC=1)C=O | 4,700 | 1 | 2 | 0 | 151.121 | 7 | 3 | [O-][N+](=O)C1C=CC(=CC=1)C=O | 3.672098 | 4-Nitrobenzaldehyde |
[O-][N+](=O)C1C=CC(=CC=1)N=C=O | 1,600 | 3 | 2 | 0 | 164.12 | 7 | 3 | [O-][N+](=O)C1C=CC(=CC=1)N=C=O | 3.20412 | 1-Isocyanato-4-nitro-benzene |
[O-][N+](=O)C1C=CC(=CC=1)NC(=O)NCC1C=NC=CC=1 | 6 | 4 | 3 | 0 | 272.264 | 13 | 3 | [O-][N+](=O)C1C=CC(=CC=1)NC(=O)NCC1C=NC=CC=1 | 0.778151 | Pyrinuron |
[O-][N+](=O)C1C=CC(=CC=1)NC1C=CC=CC=1 | 7,940 | 4 | 2 | 0 | 214.224 | 12 | 2 | [O-][N+](=O)C1C=CC(=CC=1)NC1C=CC=CC=1 | 3.899821 | 4-Nitro-N-phenylaniline |
[O-][N+](=O)C1C=CC(=CC=1)NC1CC(=O)N(N=1)C1C(Cl)=CC(Cl)=CC=1Cl | 3,200 | 4 | 1 | 0 | 399.621 | 15 | 3 | [O-][N+](=O)C1C=CC(=CC=1)NC1CC(=O)N(N=1)C1C(Cl)=CC(Cl)=CC=1Cl | 3.50515 | 3H-Pyrazol-3-one, 2,4-dihydro-5-[(4-nitrophenyl)amino]-2-(2,4,6-trichlorophenyl)- |
[O-][N+](=O)C1C=CC(=CC=1)OC(=O)OCC1=CN=CS1 | 2,751 | 4 | 3 | 0 | 280.261 | 11 | 5 | [O-][N+](=O)C1C=CC(=CC=1)OC(=O)OCC1=CN=CS1 | 3.439491 | 5-Hydroxymethylthiazole 4-nitrophenylcarbonate hydrochloride |
[O-][N+](=O)C1C=CC(=CC=1)OC1=C(F)C=C(Cl)C=C1Cl | 2,890 | 4 | 2 | 0 | 302.088 | 12 | 3 | [O-][N+](=O)C1C=CC(=CC=1)OC1=C(F)C=C(Cl)C=C1Cl | 3.460898 | Fluoronitrofen |
[O-][N+](=O)C1C=CC(=CC=1)OC1C(Cl)=CC(Cl)=CC=1Cl | 10,001 | 4 | 2 | 1 | 318.543 | 12 | 3 | [O-][N+](=O)C1C=CC(=CC=1)OC1C(Cl)=CC(Cl)=CC=1Cl | 4.000043 | Chlornitrofen |
[O-][N+](=O)C1C=CC(=CC=1)OC1C=CC(=CC=1Cl)C(F)(F)F | 1,000 | 4 | 2 | 1 | 317.65 | 13 | 3 | [O-][N+](=O)C1C=CC(=CC=1)OC1C=CC(=CC=1Cl)C(F)(F)F | 3 | Nitrofluorofen |
[O-][N+](=O)C1C=CC(=CC=1)OC1C=CC(CN(CCO)C(=O)C(Cl)Cl)=CC=1 | 7,500 | 4 | 0 | 0 | 399.23 | 17 | 5 | [O-][N+](=O)C1C=CC(=CC=1)OC1C=CC(CN(CCO)C(=O)C(Cl)Cl)=CC=1 | 3.875061 | Clefamide |
[O-][N+](=O)C1C=CC(=CC=1)OC1C=CC(Cl)=CC=1Cl | 2,527 | 4 | 2 | 0 | 284.098 | 12 | 3 | [O-][N+](=O)C1C=CC(=CC=1)OC1C=CC(Cl)=CC=1Cl | 3.402605 | Nitrofen |
[O-][N+](=O)C1C=CC(=CC=1)OCC1CO1 | 7,500 | 4 | 2 | 0 | 195.174 | 9 | 4 | [O-][N+](=O)C1C=CC(=CC=1)OCC1CO1 | 3.875061 | CERAPP_31706 |
[O-][N+](=O)C1C=CC(=CC=1)OP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)OC1C=CC(=CC=1)[N+]([O-])=O | 3,500 | 4 | 0 | 1 | 477.347 | 18 | 9 | [O-][N+](=O)C1C=CC(=CC=1)OP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)OC1C=CC(=CC=1)[N+]([O-])=O | 3.544068 | O,O,O-Tris(4-nitrophenyl) thiophosphate |
[O-][N+](=O)C1C=CC(=CC=1)OP(O)(O)=O | 1,150 | 4 | 2 | 0 | 219.089 | 6 | 6 | [O-][N+](=O)C1C=CC(=CC=1)OP(O)(O)=O | 3.060698 | CERAPP_27212 |
[O-][N+](=O)C1C=CC(=CC=1)SC1C=CC(=CC=1)[N+]([O-])=O | 1,490 | 4 | 2 | 0 | 276.273 | 12 | 4 | [O-][N+](=O)C1C=CC(=CC=1)SC1C=CC(=CC=1)[N+]([O-])=O | 3.173186 | Benzene, 1,1'-thiobis[4-nitro- |
[O-][N+](=O)C1C=CC(=CC=1C(O)=O)OC1=CC=C(C=C1Cl)C(F)(F)F | 1,370 | 4 | 1 | 0 | 361.659 | 14 | 5 | [O-][N+](=O)C1C=CC(=CC=1C(O)=O)OC1=CC=C(C=C1Cl)C(F)(F)F | 3.136721 | Acifluorfen |
[O-][N+](=O)C1C=CC(CC(O)=O)=CC=1 | 3,500 | 4 | 2 | 0 | 181.147 | 8 | 4 | [O-][N+](=O)C1C=CC(CC(O)=O)=CC=1 | 3.544068 | 4-Nitrophenylacetic acid |
[O-][N+](=O)C1C=CC(CCC2C=CC(=CC=2)[N+]([O-])=O)=CC=1 | 6,251 | 4 | 3 | 0 | 272.26 | 14 | 4 | [O-][N+](=O)C1C=CC(CCC2C=CC(=CC=2)[N+]([O-])=O)=CC=1 | 3.795949 | Benzene, 1,1'-(1,2-ethanediyl)bis[4-nitro- |
[O-][N+](=O)C1C=CC(CCl)=CC=1 | 1,809 | 3 | 2 | 0 | 171.583 | 7 | 2 | [O-][N+](=O)C1C=CC(CCl)=CC=1 | 3.257439 | 4-Nitrobenzyl chloride |
[O-][N+](=O)C1C=CC(Cl)=CC=1 | 524 | 1 | 2 | 0 | 157.556 | 6 | 2 | [O-][N+](=O)C1C=CC(Cl)=CC=1 | 2.719331 | 1-Chloro-4-nitrobenzene |
[O-][N+](=O)C1C=CC(Cl)=CC=1C(F)(F)F | 554 | 3 | 2 | 0 | 225.553 | 7 | 2 | [O-][N+](=O)C1C=CC(Cl)=CC=1C(F)(F)F | 2.74351 | 5-Chloro-alpha,alpha,alpha-trifluoro-2-nitrotoluene |
Subsets and Splits