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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|
OS(=O)(=O)C1C=C2C(=CC=1)N=C(C1NC3=CC=C(C=C3C1=O)S(O)(=O)=O)C2=O | 2,250 | 4 | 2 | 0 | 422.396 | 16 | 8 | OS(=O)(=O)C1C=C2C(=CC=1)N=C(C1NC3=CC=C(C=C3C1=O)S(O)(=O)=O)C2=O | 3.352183 | C.I. Acid Blue 74 |
OS(=O)(=O)C1C=C2C(N=NC3C=CC=CC=3S(=O)(=O)C3C=CC=CC=3)=C(NC2=CC=1)C1C=CC=CC=1 | 7,500 | 1 | 1 | 2 | 517.588 | 26 | 5 | OS(=O)(=O)C1C=C2C(N=NC3C=CC=CC=3S(=O)(=O)C3C=CC=CC=3)=C(NC2=CC=1)C1C=CC=CC=1 | 3.875061 | 1H-Indole-5-sulfonic acid, 2-phenyl-3-[2-[2-(phenylsulfonyl)phenyl]diazenyl]-, sodium salt (1:1) |
OS(=O)(=O)C1C=C2C3=NC4NC(N=C5N=C(N=C6NC(=NC(=N3)C2=CC=1)C1=CC=CC=C16)C1=CC=CC=C15)=C1C=CC=CC1=4 |c:12,16,19,t:7| | 3,600 | 1 | 1 | 2 | 594.616 | 32 | 3 | OS(=O)(=O)C1C=C2C3=NC4NC(N=C5N=C(N=C6NC(=NC(=N3)C2=CC=1)C1=CC=CC=C16)C1=CC=CC=C15)=C1C=CC=CC1=4 |c:12,16,19,t:7| | 3.556303 | Hydrogen [29H,31H-phthalocyaninesulphonato(3-)-N29,N30,N31,N32]cobaltate(1-) |
OS(=O)(=O)C1C=C2C=CC=C(CC3=CC=CC4C=C(C=CC=43)S(O)(=O)=O)C2=CC=1 | 3,800 | 4 | 1 | 0 | 428.487 | 21 | 6 | OS(=O)(=O)C1C=C2C=CC=C(CC3=CC=CC4C=C(C=CC=43)S(O)(=O)=O)C2=CC=1 | 3.579784 | Naphthalenesulfonic acid, polymer with formaldehyde, sodium salt |
OS(=O)(=O)C1C=C2C=CC=CC2=CC=1 | 10,001 | 4 | 2 | 0 | 208.238 | 10 | 3 | OS(=O)(=O)C1C=C2C=CC=CC2=CC=1 | 4.000043 | Sodium 2-naphthalenesulfonate |
OS(=O)(=O)C1C=CC(=CC=1)N1CCC(=N1)C1C=CC(Cl)=CC=1 | 5,530 | 4 | 3 | 0 | 336.8 | 15 | 3 | OS(=O)(=O)C1C=CC(=CC=1)N1CCC(=N1)C1C=CC(Cl)=CC=1 | 3.742725 | Belophor |
OS(=O)(=O)C1C=CC(=CC=1)NC1=NC(NC2C=C(C(C=CC3C=CC(=CC=3S(O)(=O)=O)NC3=NC(=NC(NC4C=CC(=CC=4)S(O)(=O)=O)=N3)N(CCO)CCO)=CC=2)S(O)(=O)=O)=NC(=N1)N(CCO)CCO | 9,345 | 1 | 1 | 3 | 1,077.128 | 40 | 16 | OS(=O)(=O)C1C=CC(=CC=1)NC1=NC(NC2C=C(C(C=CC3C=CC(=CC=3S(O)(=O)=O)NC3=NC(=NC(NC4C=CC(=CC=4)S(O)(=O)=O)=N3)N(CCO)CCO)=CC=2)S(O)(=O)=O)=NC(=N1)N(CCO)CCO | 3.970579 | C.I. Fluorescent Brightener 220 |
OS(=O)(=O)C1C=CC(=CC=1)NC1N=C(Cl)N=C(Cl)N=1 | 2,751 | 4 | 3 | 0 | 321.145 | 9 | 3 | OS(=O)(=O)C1C=CC(=CC=1)NC1N=C(Cl)N=C(Cl)N=1 | 3.439491 | Benzenesulfonic acid, 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-, monosodium salt |
OS(=O)(=O)C1C=CC(Cl)=CC=1 | 500 | 3 | 2 | 0 | 192.623 | 6 | 3 | OS(=O)(=O)C1C=CC(Cl)=CC=1 | 2.69897 | Benzenesulfonic acid, 4-chloro-, sodium salt (1:1) |
OS(=O)(=O)C1C=CC2C=C(C=CC=2C=1O)NC1=CC=CC2=C1C=CC(=C2O)S(O)(=O)=O | 10,001 | 4 | 0 | 0 | 461.473 | 20 | 8 | OS(=O)(=O)C1C=CC2C=C(C=CC=2C=1O)NC1=CC=CC2=C1C=CC(=C2O)S(O)(=O)=O | 4.000043 | 2-Naphthalenesulfonic acid, 5,6'-iminobis(1-hydroxy- |
OS(=O)(=O)C1C=CC=C2C=1C(=O)C1=CC=CC=C1C2=O | 10,001 | 4 | 3 | 0 | 288.28 | 14 | 5 | OS(=O)(=O)C1C=CC=C2C=1C(=O)C1=CC=CC=C1C2=O | 4.000043 | 1-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo-, sodium salt (1:1) |
OS(=O)(=O)C1C=CC=C2C=C(C=C(NC3C=CC=CC=3)C2=1)NC1C=CC=CC=1 | 3,500 | 4 | 1 | 1 | 390.464 | 22 | 3 | OS(=O)(=O)C1C=CC=C2C=C(C=C(NC3C=CC=CC=3)C2=1)NC1C=CC=CC=1 | 3.544068 | 1-Naphthalenesulfonic acid, 6,8-bis(phenylamino)- |
OS(=O)(=O)C1C=CC=CC=1 | 1,552 | 1 | 2 | 0 | 158.178 | 6 | 3 | OS(=O)(=O)C1C=CC=CC=1 | 3.190892 | Benzenesulfonic acid |
OS(=O)(=O)C1C=CC=CC=1C=CC1C=CC(=CC=1)C1C=CC(C=CC2C=CC=CC=2S(O)(=O)=O)=CC=1 | 5,580 | 1 | 0 | 2 | 518.612 | 28 | 6 | OS(=O)(=O)C1C=CC=CC=1C=CC1C=CC(=CC=1)C1C=CC(C=CC2C=CC=CC=2S(O)(=O)=O)=CC=1 | 3.746634 | Disodium 4,4'-bis(2-sulfostyryl)biphenyl |
OS(=O)(=O)CC1C=CC=CC=1 | 1,000 | 3 | 2 | 0 | 172.205 | 7 | 3 | OS(=O)(=O)CC1C=CC=CC=1 | 3 | Benzenemethanesulfonic acid |
OS(=O)(=O)CCBr | 3,500 | 2 | 2 | 0 | 189.03 | 2 | 3 | OS(=O)(=O)CCBr | 3.544068 | 2-Bromoethanesulfonic acid |
OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 1,150 | 4 | 0 | 0 | 428.166 | 8 | 3 | OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 3.060698 | 1-Octanesulfonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro- |
OS(=O)(=O)CCCN1CCOCC1 | 3,500 | 3 | 2 | 0 | 209.267 | 7 | 4 | OS(=O)(=O)CCCN1CCOCC1 | 3.544068 | 4-Morpholinepropanesulfonic acid |
OS(=O)(=O)CCCNC1CCCCC1 | 3,500 | 4 | 2 | 0 | 221.322 | 9 | 3 | OS(=O)(=O)CCCNC1CCCCC1 | 3.544068 | 1-Propanesulfonic acid, 3-(cyclohexylamino)- |
OS(=O)(=O)CCCS | 3,913 | 1 | 2 | 0 | 156.228 | 3 | 3 | OS(=O)(=O)CCCS | 3.59251 | 1-Propanesulfonic acid, 3-mercapto- |
OS(=O)(=O)CCCSC1=NC2=CC=CC=C2S1 | 2,000 | 4 | 3 | 0 | 289.403 | 10 | 3 | OS(=O)(=O)CCCSC1=NC2=CC=CC=C2S1 | 3.30103 | 1-Propanesulfonic acid, 3-(2-benzothiazolylthio)-, sodium salt |
OS(=O)(=O)CCN1CCN(CC1)CCS(O)(=O)=O | 3,500 | 3 | 2 | 0 | 302.374 | 8 | 6 | OS(=O)(=O)CCN1CCN(CC1)CCS(O)(=O)=O | 3.544068 | 1,4-Piperazinediethanesulfonic acid, dipotassium salt |
OS(=O)(=O)CCN1CCOCC1 | 3,500 | 3 | 2 | 0 | 195.24 | 6 | 4 | OS(=O)(=O)CCN1CCOCC1 | 3.544068 | 4-Morpholineethanesulfonic acid, sodium salt (1:1) |
OS(=O)(=O)CCNC1CCCCC1 | 3,500 | 4 | 2 | 0 | 207.295 | 8 | 3 | OS(=O)(=O)CCNC1CCCCC1 | 3.544068 | Ethanesulfonic acid, 2-(cyclohexylamino)- |
OS(=O)(=O)CCS | 4,440 | 1 | 2 | 0 | 142.201 | 2 | 3 | OS(=O)(=O)CCS | 3.647383 | Mesna |
OS(=O)(=O)CCS(=O)(=O)C1=CC=C(C=C1)N1CCC(=N1)C1C=CC(Cl)=CC=1 | 3,500 | 4 | 2 | 0 | 428.919 | 17 | 5 | OS(=O)(=O)CCS(=O)(=O)C1=CC=C(C=C1)N1CCC(=N1)C1C=CC(Cl)=CC=1 | 3.544068 | Ethanesulfonic acid, 2-[[4-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]phenyl]sulfonyl]-, sodium salt (1:1) |
OS(=O)(=O)CNNC(=O)C1=CC=NC=C1 | 10,001 | 3 | 2 | 0 | 231.233 | 7 | 4 | OS(=O)(=O)CNNC(=O)C1=CC=NC=C1 | 4.000043 | Isoniazid methanesulfonate |
OS(=O)(=O)NC1CCCCC1 | 5,640.5 | 4 | 2 | 0 | 179.241 | 6 | 3 | OS(=O)(=O)NC1CCCCC1 | 3.751318 | Sodium cyclamate |
OS(=O)(=O)OC1C=CC(=CC=1)C(C1=CC=CC=N1)C1C=CC(=CC=1)OS(O)(=O)=O | 10,001 | 4 | 1 | 0 | 437.451 | 18 | 8 | OS(=O)(=O)OC1C=CC(=CC=1)C(C1=CC=CC=N1)C1C=CC(=CC=1)OS(O)(=O)=O | 4.000043 | Picosulfate sodium |
OS(=O)(=O)OCCOC1=CC(Cl)=C(Cl)C=C1Cl | 720 | 4 | 3 | 0 | 321.565 | 8 | 5 | OS(=O)(=O)OCCOC1=CC(Cl)=C(Cl)C=C1Cl | 2.857332 | Sodium 2-(2,4,5-trichlorophenoxy)ethyl sulfate |
OS(=O)(=O)OCCOC1=CC=C(Cl)C=C1Cl | 863 | 4 | 3 | 0 | 287.12 | 8 | 5 | OS(=O)(=O)OCCOC1=CC=C(Cl)C=C1Cl | 2.936011 | Sesone |
OS(=O)C1C=CC(Cl)=CC=1 | 500 | 3 | 2 | 0 | 176.624 | 6 | 2 | OS(=O)C1C=CC(Cl)=CC=1 | 2.69897 | 4-Chlorobenzenesulphinic acid |
OS(=O)OC1C(OS(O)=O)C(OC2(COS(O)=O)OC(COS(O)=O)C(OS(O)=O)C2OS(O)=O)OC(COS(O)=O)C1OS(O)=O | 3,500 | 1 | 1 | 3 | 854.817 | 12 | 27 | OS(=O)OC1C(OS(O)=O)C(OC2(COS(O)=O)OC(COS(O)=O)C(OS(O)=O)C2OS(O)=O)OC(COS(O)=O)C1OS(O)=O | 3.544068 | Sucrose octasulfate, sodium salt |
OS(O)(=O)=O | 1,738 | 0 | 2 | 0 | 98.079 | 0 | 4 | OS(O)(=O)=O | 3.24005 | Isopropylamine sulfate |
O[Si](O)(C1C=CC=CC=1)C1C=CC=CC=1 | 3,500 | 4 | 2 | 0 | 216.312 | 12 | 2 | O[Si](O)(C1C=CC=CC=1)C1C=CC=CC=1 | 3.544068 | Silanediol, diphenyl- |
S=C(Cl)Cl | 929 | 1 | 2 | 0 | 114.984 | 1 | 0 | S=C(Cl)Cl | 2.968016 | Thiophosgene |
S=C(NC1C=CC=CC=1)NC1C=CC=CC=1 | 50 | 4 | 2 | 0 | 228.32 | 13 | 0 | S=C(NC1C=CC=CC=1)NC1C=CC=CC=1 | 1.69897 | Thiocarbanilide |
S=C(NC1CCCCC1)NC1CCCCC1 | 500 | 4 | 2 | 0 | 240.416 | 13 | 0 | S=C(NC1CCCCC1)NC1CCCCC1 | 2.69897 | N,N'-Dicyclohexylthiourea |
S=C(NNC1C=CC=CC=1)NNC1C=CC=CC=1 | 1,500 | 4 | 3 | 0 | 258.35 | 13 | 0 | S=C(NNC1C=CC=CC=1)NNC1C=CC=CC=1 | 3.176091 | Carbonothioic dihydrazide, 2,2'-diphenyl- |
S=C(SN1CCOCC1)N1CCOCC1 | 5,155 | 4 | 2 | 0 | 248.373 | 9 | 2 | S=C(SN1CCOCC1)N1CCOCC1 | 3.712229 | N-Oxydiethylenethiocarbamyl-N'-oxydiethylenesulfenamide |
S=C(SSC(=S)N(CC1C=CC=CC=1)CC1C=CC=CC=1)N(CC1C=CC=CC=1)CC1C=CC=CC=1 | 6,251 | 1 | 0 | 2 | 544.836 | 30 | 0 | S=C(SSC(=S)N(CC1C=CC=CC=1)CC1C=CC=CC=1)N(CC1C=CC=CC=1)CC1C=CC=CC=1 | 3.795949 | Tetrabenzylthiuram disulfide |
S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1 | 2,751 | 3 | 1 | 1 | 448.842 | 12 | 0 | S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1 | 3.439491 | Bis(1-piperidinylthioxomethyl)hexasulfide |
S=C1N=NC(NCNC2N=NC(=S)S2)S1 | 4,640 | 4 | 3 | 0 | 278.413 | 5 | 0 | S=C1N=NC(NCNC2N=NC(=S)S2)S1 | 3.666518 | Chuan HUA 018 |
S=C1N=NC(S1)SSC1N=NC(=S)S1 | 6,380 | 3 | 2 | 0 | 298.49 | 4 | 0 | S=C1N=NC(S1)SSC1N=NC(=S)S1 | 3.804821 | 1,3,4-Thiadiazole-2(3H)-thione, 5,5'-dithiobis- |
S=C1NC(=S)NC(=S)N1 | 5,819 | 3 | 2 | 0 | 177.279 | 3 | 0 | S=C1NC(=S)NC(=S)N1 | 3.764848 | 1,3,5-Triazinane-2,4,6-trithione |
S=C1NC2=CC=CC=C2N1 | 215 | 2 | 2 | 0 | 150.206 | 7 | 0 | S=C1NC2=CC=CC=C2N1 | 2.332438 | 2-Mercaptobenzimidazole |
S=C1NC2C=C(Cl)C=CC=2N1 | 150 | 3 | 2 | 0 | 184.651 | 7 | 0 | S=C1NC2C=C(Cl)C=CC=2N1 | 2.176091 | 2-Benzimidazolinethione, 5-chloro- |
S=C1NC=NC2NC=NC=21 | 277 | 1 | 2 | 0 | 152.182 | 5 | 0 | S=C1NC=NC2NC=NC=21 | 2.44248 | 6-Mercaptopurine |
S=C1NCCC(COC2C=CC=CC=2)O1 | 2,200 | 4 | 2 | 0 | 223.297 | 11 | 2 | S=C1NCCC(COC2C=CC=CC=2)O1 | 3.342423 | null |
S=C1NCCN1 | 900 | 0 | 2 | 0 | 102.162 | 3 | 0 | S=C1NCCN1 | 2.954243 | Ethylene thiourea |
S=C1NCCNC(=S)S1 | 240 | 3 | 2 | 0 | 178.307 | 4 | 0 | S=C1NCCNC(=S)S1 | 2.380211 | Tetrahydro-1,3,6-thiadiazepine-2,7-dithione |
S=C1NCCS1 | 300 | 1 | 2 | 0 | 119.214 | 3 | 0 | S=C1NCCS1 | 2.477121 | 2-Thiazolidinethione |
S=C1SC(=S)NN1C1C=CC=CC=1 | 763 | 3 | 2 | 0 | 226.351 | 8 | 0 | S=C1SC(=S)NN1C1C=CC=CC=1 | 2.882525 | 2H-1,3,4-Thiadiazole-2-thione, 5-mercapto-3-phenyl- |
S=C1SC2N=C3C=CC=CC3=NC=2S1 | 2,400 | 3 | 1 | 0 | 236.346 | 9 | 0 | S=C1SC2N=C3C=CC=CC3=NC=2S1 | 3.380211 | Thioquinox |
S=C1SSC2=NCCN21 | 380 | 3 | 2 | 0 | 176.291 | 4 | 0 | S=C1SSC2=NCCN21 | 2.579784 | ETEM [BSI] |
S=C=NC1=CC=CC2=CC=CC=C21 | 200 | 4 | 1 | 0 | 185.251 | 11 | 0 | S=C=NC1=CC=CC2=CC=CC=C21 | 2.30103 | alpha-Naphylisothiocyanate |
S=C=NC1C=CC(=CC=1)N=C=S | 21 | 3 | 2 | 0 | 192.268 | 8 | 0 | S=C=NC1C=CC(=CC=1)N=C=S | 1.322219 | Bitoscanate |
S=C=NCCN=C=S | 112 | 1 | 2 | 0 | 144.224 | 4 | 0 | S=C=NCCN=C=S | 2.049218 | Ethylenebis(isothiocyanate) |
S=C=S | 2,349 | 1 | 2 | 0 | 76.145 | 1 | 0 | S=C=S | 3.370883 | Carbon disulfide |
S=P(N1CC1)(N1CC1)N1CC1 | 23 | 4 | 2 | 0 | 189.224 | 6 | 0 | S=P(N1CC1)(N1CC1)N1CC1 | 1.361728 | Thiotepa |
S=P(OC1C=CC=CC=1)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 10,000 | 4 | 2 | 1 | 342.356 | 18 | 3 | S=P(OC1C=CC=CC=1)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 4 | Phosphorothioic acid, O,O,O-triphenyl ester |
SC(=S)N(CC1C=CC=CC=1)CC1C=CC=CC=1 | 3,500 | 4 | 2 | 0 | 273.426 | 15 | 0 | SC(=S)N(CC1C=CC=CC=1)CC1C=CC=CC=1 | 3.544068 | Carbamodithioic acid, bis(phenylmethyl)-, sodium salt |
SC(=S)NCCNC(S)=S | 2,889 | 3 | 2 | 0 | 212.39 | 4 | 0 | SC(=S)NCCNC(S)=S | 3.460748 | Ethylenebis[dithiocarbamic acid] |
SC(S)=NCCN=C(S)S | 395 | 3 | 2 | 0 | 212.39 | 4 | 0 | SC(S)=NCCN=C(S)S | 2.596597 | Ambam |
SC1=NC2=CC=CC=C2S1 | 4,350 | 3 | 2 | 0 | 167.258 | 7 | 0 | SC1=NC2=CC=CC=C2S1 | 3.638489 | Sodium 2-mercaptobenzothiolate |
SC1=NC2C=CC=CC=2S1 | 3,975 | 3 | 2 | 0 | 167.258 | 7 | 0 | SC1=NC2C=CC=CC=2S1 | 3.599337 | 2-Mercaptobenzothiazole |
SC1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl | 10,001 | 3 | 2 | 1 | 282.406 | 6 | 0 | SC1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl | 4.000043 | Pentachlorobenzenethiol |
SC1C=CC=CC=1 | 46.1 | 1 | 2 | 0 | 110.181 | 6 | 0 | SC1C=CC=CC=1 | 1.663701 | Benzenethiol |
SCC1=CN=CC=N1 | 1,700 | 1 | 2 | 0 | 126.184 | 5 | 0 | SCC1=CN=CC=N1 | 3.230449 | Pyrazinemethanethiol |
SCC1C=CC=CC=1 | 493 | 1 | 2 | 0 | 124.208 | 7 | 0 | SCC1C=CC=CC=1 | 2.692847 | Benzenemethanethiol |
SCCC1=CN=CC=N1 | 158 | 1 | 2 | 0 | 140.211 | 6 | 0 | SCCC1=CN=CC=N1 | 2.198657 | Pyrazineethanethiol |
SCCOCCOCCS | 175 | 4 | 1 | 0 | 182.31 | 6 | 2 | SCCOCCOCCS | 2.243038 | 2,2'-[Ethane-1,2-diylbis(oxy)]diethanethiol |
SCCS | 120 | 1 | 2 | 0 | 94.204 | 2 | 0 | SCCS | 2.079181 | Ethane-1,2-dithiol |
SCCSCC(CS)SCCS | 3,577 | 4 | 2 | 0 | 260.54 | 7 | 0 | SCCSCC(CS)SCCS | 3.553519 | 1-Propanethiol, 2,3-bis[(2-mercaptoethyl)thio]- |
SCCSCCS | 194 | 2 | 2 | 0 | 154.325 | 4 | 0 | SCCSCCS | 2.287802 | 2,2'-Sulfanediyldiethanethiol |
[BH3-][NH2+]C(C)(C)C | 96 | 1 | 2 | 0 | 86.975 | 4 | 0 | [BH3-][NH2+]C(C)(C)C | 1.982271 | null |
[BH3-][O+]1CCCC1 | 1,250 | 1 | 2 | 0 | 85.943 | 4 | 1 | [BH3-][O+]1CCCC1 | 3.09691 | Tetrahydrofuran--borane |
[C-]#[SiH+] | 3,500 | 0 | 2 | 0 | 41.105 | 1 | 0 | [C-]#[SiH+] | 3.544068 | Silicon carbide |
[C] | 5,563 | 1 | 2 | 0 | 12.011 | 1 | 0 | [C] | 3.745309 | Carbon |
[N-]=[N+]=C1C2C=CC(=CC=2C(=CC1=O)S(O)(=O)=O)[N+]([O-])=O | 3,522 | 4 | 3 | 0 | 295.232 | 10 | 6 | [N-]=[N+]=C1C2C=CC(=CC=2C(=CC1=O)S(O)(=O)=O)[N+]([O-])=O | 3.546789 | 1-Naphthalenesulfonic acid, 4-diazo-3,4-dihydro-7-nitro-3-oxo- |
[N-]=[N+]=CC(=O)OCC(N)C(O)=O | 170 | 1 | 2 | 0 | 173.128 | 5 | 4 | [N-]=[N+]=CC(=O)OCC(N)C(O)=O | 2.230449 | Azaserine |
[O-]C(=O)C1=C(CSC2C(NC(=O)CC3=CC=CS3)C(=O)N12)C[N+]1C=CC=CC=1 | 2,500 | 4 | 2 | 0 | 415.496 | 19 | 4 | [O-]C(=O)C1=C(CSC2C(NC(=O)CC3=CC=CS3)C(=O)N12)C[N+]1C=CC=CC=1 | 3.39794 | Cephaloridine |
[O-]N1C2=CC=CC=C2[N+](=O)C2CCCCC1=2 | 1,356 | 4 | 2 | 0 | 216.24 | 12 | 2 | [O-]N1C2=CC=CC=C2[N+](=O)C2CCCCC1=2 | 3.13226 | Phenazine, 1,2,3,4-tetrahydro-, 5,10-dioxide |
[O-]S(=O)(=O)CCC[N+]1C=CC=CC=1 | 6,251 | 4 | 2 | 0 | 201.247 | 8 | 3 | [O-]S(=O)(=O)CCC[N+]1C=CC=CC=1 | 3.795949 | 3-(Pyridinium-1-yl)propane-1-sulfonate |
[O-]S(=O)(=O)CCN1CC[NH+](CCO)CC1 | 2,751 | 3 | 2 | 0 | 238.309 | 8 | 4 | [O-]S(=O)(=O)CCN1CC[NH+](CCO)CC1 | 3.439491 | (4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid |
[O-][N+](=NC1C=CC=CC=1)C1C=CC=CC=1 | 620 | 4 | 1 | 0 | 198.225 | 12 | 1 | [O-][N+](=NC1C=CC=CC=1)C1C=CC=CC=1 | 2.792392 | Azoxybenzene |
[O-][N+](=O)/N=C1NCCN1CC1C=CC(Cl)=NC=1 | 450 | 4 | 3 | 0 | 255.665 | 9 | 2 | [O-][N+](=O)/N=C1NCCN1CC1C=CC(Cl)=NC=1 | 2.653213 | Imidacloprid |
[O-][N+](=O)C(Br)(Br)CO | 29.1 | 2 | 2 | 0 | 248.858 | 2 | 3 | [O-][N+](=O)C(Br)(Br)CO | 1.463893 | Ethanol, 2,2-dibromo-2-nitro- |
[O-][N+](=O)C(Br)(CO)CO | 275 | 1 | 2 | 0 | 199.988 | 3 | 4 | [O-][N+](=O)C(Br)(CO)CO | 2.439333 | Bronopol |
[O-][N+](=O)C(Br)Br | 86 | 2 | 2 | 0 | 218.832 | 1 | 2 | [O-][N+](=O)C(Br)Br | 1.934498 | Dibromonitromethane |
[O-][N+](=O)C(CO)(CO)CO | 1,900 | 0 | 2 | 0 | 151.118 | 4 | 5 | [O-][N+](=O)C(CO)(CO)CO | 3.278754 | 2-(Hydroxymethyl)-2-nitro-1,3-propanediol |
[O-][N+](=O)C(Cl)(Cl)Cl | 118 | 2 | 2 | 0 | 164.375 | 1 | 2 | [O-][N+](=O)C(Cl)(Cl)Cl | 2.071882 | Chloropicrin |
[O-][N+](=O)C(F)(COCC(COCC(F)([N+]([O-])=O)[N+]([O-])=O)(N(F)F)N(F)F)[N+]([O-])=O | 812 | 4 | 1 | 2 | 450.161 | 7 | 10 | [O-][N+](=O)C(F)(COCC(COCC(F)([N+]([O-])=O)[N+]([O-])=O)(N(F)F)N(F)F)[N+]([O-])=O | 2.909556 | 2,2-Propanediamine, N,N,N',N'-tetrafluoro-1,3-bis(2-fluoro-2,2-dinitroethoxy)- |
[O-][N+](=O)C(F)(COCOCC(F)([N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O | 2,400 | 3 | 2 | 0 | 320.117 | 5 | 10 | [O-][N+](=O)C(F)(COCOCC(F)([N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O | 3.380211 | Ethane, 1,1'-[methylenebis(oxy)]bis[2-fluoro-2,2-dinitro- |
[O-][N+](=O)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O | 137 | 1 | 2 | 0 | 196.031 | 1 | 8 | [O-][N+](=O)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O | 2.136721 | Tetranitromethane |
[O-][N+](=O)C1(Br)COCOC1 | 455 | 2 | 2 | 0 | 211.999 | 4 | 4 | [O-][N+](=O)C1(Br)COCOC1 | 2.658011 | 5-Bromo-5-nitro-1,3-dioxane |
[O-][N+](=O)C1=C(C=CC=C1Cl)C1=CNC=C1Cl | 3,500 | 4 | 2 | 0 | 257.076 | 10 | 2 | [O-][N+](=O)C1=C(C=CC=C1Cl)C1=CNC=C1Cl | 3.544068 | Pyrrolnitrin |
[O-][N+](=O)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl | 1,005 | 3 | 2 | 0 | 260.891 | 6 | 2 | [O-][N+](=O)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl | 3.002166 | 2,3,5,6-Tetrachloronitrobenzene |
[O-][N+](=O)C1=C2N=C(NC2=CC(Cl)=C1Cl)C(F)(F)F | 91 | 4 | 2 | 0 | 300.023 | 8 | 2 | [O-][N+](=O)C1=C2N=C(NC2=CC(Cl)=C1Cl)C(F)(F)F | 1.959041 | Benzimidazole, 5,6-dichloro-4-nitro-2-(trifluoromethyl)- |
[O-][N+](=O)C1=CC(=C(C=C1)C=CC1=CC=C(C=C1S(O)(=O)=O)[N+]([O-])=O)S(O)(=O)=O | 10,001 | 4 | 1 | 0 | 430.372 | 14 | 10 | [O-][N+](=O)C1=CC(=C(C=C1)C=CC1=CC=C(C=C1S(O)(=O)=O)[N+]([O-])=O)S(O)(=O)=O | 4.000043 | Disodium 4,4'-dinitro-2,2'-stilbenedisulfonate |