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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|
B12B3B4B1C432 | 2,751 | 0 | 2 | 0 | 55.259 | 1 | 0 | B12B3B4B1C432 | 3.439491 | Boron carbide |
BrC(Br)(Br)C1C=CC2=CC=CC=C2N=1 | 6,769 | 4 | 1 | 0 | 379.877 | 10 | 0 | BrC(Br)(Br)C1C=CC2=CC=CC=C2N=1 | 3.830525 | Quinoline, 2-(tribromomethyl)- |
BrC(Br)Br | 1,147 | 2 | 2 | 0 | 252.731 | 1 | 0 | BrC(Br)Br | 3.059563 | Bromoform |
BrC(Br)C(Br)Br | 1,200 | 3 | 3 | 0 | 345.654 | 2 | 0 | BrC(Br)C(Br)Br | 3.079181 | 1,1,2,2-Tetrabromoethane |
BrC1=CC(Br)=C(C=C1)OCC1CO1 | 2,000 | 4 | 3 | 0 | 307.969 | 9 | 2 | BrC1=CC(Br)=C(C=C1)OCC1CO1 | 3.30103 | CERAPP_36943 |
BrC1=CC(Br)=C(OC2N=C(N=C(N=2)OC2C(Br)=CC(Br)=CC=2Br)OC2C(Br)=CC(Br)=CC=2Br)C(Br)=C1 | 3,500 | 1 | 1 | 2 | 1,067.433 | 21 | 3 | BrC1=CC(Br)=C(OC2N=C(N=C(N=2)OC2C(Br)=CC(Br)=CC=2Br)OC2C(Br)=CC(Br)=CC=2Br)C(Br)=C1 | 3.544068 | 2,4,6-Tris-(2,4,6-tribromophenoxy)-1,3,5-triazine |
BrC1=CN=CN1 | 250 | 1 | 2 | 0 | 146.975 | 3 | 0 | BrC1=CN=CN1 | 2.39794 | 1H-Imidazole, 4-bromo- |
BrC1C(C2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br | 7,500 | 2 | 1 | 2 | 943.172 | 12 | 0 | BrC1C(C2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br | 3.875061 | 1,1'-Biphenyl, 2,2',3,3',4,4',5,5',6,6'-decabromo- |
BrC1C(CCC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br | 6,251 | 1 | 1 | 2 | 971.226 | 14 | 0 | BrC1C(CCC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br | 3.795949 | 1,1'-Ethane-1,2-diylbis(pentabromobenzene) |
BrC1C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br | 3,500 | 2 | 1 | 2 | 959.171 | 12 | 1 | BrC1C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br | 3.544068 | Decabromodiphenyl oxide |
BrC1C(OCCOC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br | 10,001 | 1 | 1 | 2 | 1,003.224 | 14 | 2 | BrC1C(OCCOC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br | 4.000043 | Benzene, 1,1'-[1,2-ethanediylbis(oxy)]bis[2,3,4,5,6-pentabromo- |
BrC1C=C2C=CNC2=NC=1 | 2,751 | 3 | 2 | 0 | 197.035 | 7 | 0 | BrC1C=C2C=CNC2=NC=1 | 3.439491 | 5-Bromo-7-azaindole |
BrC1C=CC(CBr)=CC=1 | 400 | 3 | 2 | 0 | 249.933 | 7 | 0 | BrC1C=CC(CBr)=CC=1 | 2.60206 | 4-Bromobenzyl bromide |
BrC1C=CC=C2C=CC=CC2=1 | 7,500 | 3 | 1 | 0 | 207.07 | 10 | 0 | BrC1C=CC=C2C=CC=CC2=1 | 3.875061 | CERAPP_26496 |
BrC1C=CC=CC=1 | 2,956 | 1 | 2 | 0 | 157.01 | 6 | 0 | BrC1C=CC=CC=1 | 3.470704 | Bromobenzene |
BrC1CC(Br)CC(Br)CC(Br)CC(Br)CC(Br)C1 | 10,001 | 2 | 1 | 2 | 641.7 | 12 | 0 | BrC1CC(Br)CC(Br)CC(Br)CC(Br)CC(Br)C1 | 4.000043 | Hexabromocyclododecane, mixed isomers |
BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br | 10,000 | 2 | 1 | 2 | 641.7 | 12 | 0 | BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br | 4 | 1,2,5,6,9,10-Hexabromocyclododecane |
BrC1N=C(Br)NC=1Br | 34 | 3 | 3 | 0 | 304.767 | 3 | 0 | BrC1N=C(Br)NC=1Br | 1.531479 | 2,4,5-Tribromoimidazole |
BrC=CBr | 117 | 2 | 2 | 0 | 185.846 | 2 | 0 | BrC=CBr | 2.068186 | 1,2-Dibromoethylene |
BrCBr | 108 | 2 | 2 | 0 | 173.835 | 1 | 0 | BrCBr | 2.033424 | Dibromomethane |
BrCC(Br)C1CC(Br)C(Br)CC1 | 3,220 | 4 | 1 | 0 | 427.8 | 8 | 0 | BrCC(Br)C1CC(Br)C(Br)CC1 | 3.507856 | 1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane |
BrCC1C=C(C=CC=1)OC1C=CC=CC=1 | 2,326 | 4 | 2 | 0 | 263.134 | 13 | 1 | BrCC1C=C(C=CC=1)OC1C=CC=CC=1 | 3.36661 | 1-(Bromomethyl)-3-phenoxybenzene |
BrCC=CCBr | 62 | 2 | 2 | 0 | 213.9 | 4 | 0 | BrCC=CCBr | 1.792392 | (E)-1,4-Dibromo-2-butene |
BrCCBr | 115 | 2 | 2 | 0 | 187.862 | 2 | 0 | BrCCBr | 2.060698 | 1,2-Dibromoethane |
BrCCC1C=CC=CC=1 | 1,476 | 3 | 2 | 0 | 185.064 | 8 | 0 | BrCCC1C=CC=CC=1 | 3.169086 | Phenethyl bromide |
BrCCCCBr | 454 | 2 | 2 | 0 | 215.916 | 4 | 0 | BrCCCCBr | 2.657056 | 1,4-Dibromobutane |
BrCCCCCCBr | 3,500 | 4 | 2 | 0 | 243.97 | 6 | 0 | BrCCCCCCBr | 3.544068 | 1,6-Dibromohexane |
C | 3,500 | 1 | 2 | 0 | 16.043 | 1 | 0 | C | 3.544068 | Methane |
C#CC(=NOCC1OCCO1)C1C=CC=CC=1 | 7,500 | 4 | 2 | 0 | 231.251 | 13 | 3 | C#CC(=NOCC1OCCO1)C1C=CC=CC=1 | 3.875061 | Oxabentrinil |
C#CC(O)=O | 100 | 1 | 2 | 0 | 70.047 | 3 | 2 | C#CC(O)=O | 2 | 2-Propynoic acid |
C#CC1(CCCCC1)OC(N)=O | 331 | 4 | 2 | 0 | 167.208 | 9 | 2 | C#CC1(CCCCC1)OC(N)=O | 2.519828 | Ethinamate |
C#CC1(O)CCCCC1 | 922 | 2 | 2 | 0 | 124.183 | 8 | 1 | C#CC1(O)CCCCC1 | 2.964731 | 1-Ethynylcyclohexanol |
C#CC1CC1 | 3,500 | 1 | 2 | 0 | 66.103 | 5 | 0 | C#CC1CC1 | 3.544068 | Cyclopropylacetylene |
C#CCBr | 53 | 1 | 2 | 0 | 118.961 | 3 | 0 | C#CCBr | 1.724276 | Propargyl bromide |
C#CCCCC#C | 2,300 | 1 | 2 | 0 | 92.141 | 7 | 0 | C#CCCCC#C | 3.361728 | 1,6-Heptadiyne |
C#CCCl | 165 | 1 | 2 | 0 | 74.51 | 3 | 0 | C#CCCl | 2.217484 | 1-Propyne, 3-chloro- |
C#CCN1C(=O)CN=C(C2=CC(Cl)=CC=C12)C1C=CC=CC=1 | 5,819 | 4 | 3 | 0 | 308.768 | 18 | 1 | C#CCN1C(=O)CN=C(C2=CC(Cl)=CC=C12)C1C=CC=CC=1 | 3.764848 | Pinazepam |
C#CCN1C2C=C(C(F)=CC=2OCC1=O)N1C(=O)C2CCCCC=2C1=O | 7,500 | 4 | 2 | 0 | 354.337 | 19 | 4 | C#CCN1C2C=C(C(F)=CC=2OCC1=O)N1C(=O)C2CCCCC=2C1=O | 3.875061 | Flumioxazin |
C#CCO | 78 | 1 | 2 | 0 | 56.064 | 3 | 1 | C#CCO | 1.892095 | Propargyl alcohol |
C#CCOC1=CC(=C(Cl)C=C1Cl)N1N=C2CCCCN2C1=O | 7,500 | 4 | 3 | 0 | 338.194 | 15 | 2 | C#CCOC1=CC(=C(Cl)C=C1Cl)N1N=C2CCCCN2C1=O | 3.875061 | Azafenidin |
C#CCOCC#C | 539 | 1 | 2 | 0 | 94.113 | 6 | 1 | C#CCOCC#C | 2.731589 | 2-Propynyl ether |
C#N | 369.5 | 1 | 2 | 0 | 27.026 | 1 | 0 | C#N | 2.567614 | Silver cyanide |
C(/NC1C=CC=CC=1)=NC1C=CC=CC=1 | 1,903 | 4 | 2 | 0 | 196.253 | 13 | 0 | C(/NC1C=CC=CC=1)=NC1C=CC=CC=1 | 3.279439 | N,N'-Diphenylformamidine |
C(=NC(N=CC1=CC=CO1)C1=CC=CO1)C1=CC=CO1 | 400 | 4 | 2 | 0 | 268.272 | 15 | 3 | C(=NC(N=CC1=CC=CO1)C1=CC=CO1)C1=CC=CO1 | 2.60206 | Hydrofuramide |
C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1 | 2,150 | 4 | 2 | 1 | 277.496 | 19 | 0 | C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1 | 3.332438 | Perhexiline |
C(C1=CC(CN(CC2CO2)CC2CO2)=CC=C1)N(CC1CO1)CC1CO1 | 679 | 4 | 1 | 0 | 360.454 | 20 | 4 | C(C1=CC(CN(CC2CO2)CC2CO2)=CC=C1)N(CC1CO1)CC1CO1 | 2.83187 | CERAPP_42696 |
C(C1=CC=CC=N1)N(CCN1CCCCC1)C1C=CC=CC=1 | 773 | 4 | 2 | 0 | 295.43 | 19 | 0 | C(C1=CC=CC=N1)N(CCN1CCCCC1)C1C=CC=CC=1 | 2.888179 | Picoperine |
C(C1C=CC(=CC=1)N(CC1CO1)CC1CO1)C1C=CC(=CC=1)N(CC1CO1)CC1CO1 | 7,500 | 4 | 1 | 0 | 422.525 | 25 | 4 | C(C1C=CC(=CC=1)N(CC1CO1)CC1CO1)C1C=CC(=CC=1)N(CC1CO1)CC1CO1 | 3.875061 | 4,4'-Methylenebis(N,N-diglycidylaniline) |
C(C1C=CC=CC=1)C1C=CC=CC=1 | 2,250 | 4 | 2 | 0 | 168.239 | 13 | 0 | C(C1C=CC=CC=1)C1C=CC=CC=1 | 3.352183 | Diphenylmethane |
C(C1C=CC=CC=1)N1C=CN=C1C1=NNN=N1 | 4,000 | 4 | 2 | 0 | 226.243 | 11 | 0 | C(C1C=CC=CC=1)N1C=CN=C1C1=NNN=N1 | 3.60206 | Bentemazole |
C(C1C=CC=CC=1)[P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1 | 43 | 4 | 1 | 1 | 353.425 | 25 | 0 | C(C1C=CC=CC=1)[P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1 | 1.633468 | Benzyltriphenylphosphonium chloride |
C(C1CO1)C1=CC(CC2CO2)=CC=C1 | 4,190 | 4 | 2 | 0 | 190.242 | 12 | 2 | C(C1CO1)C1=CC(CC2CO2)=CC=C1 | 3.622214 | null |
C(C1CO1)N(CC1CO1)C1C=C(C=CC=1)OCC1CO1 | 1,150 | 4 | 2 | 0 | 277.32 | 15 | 4 | C(C1CO1)N(CC1CO1)C1C=C(C=CC=1)OCC1CO1 | 3.060698 | 2-Oxiranemethanamine, N-[3-(2-oxiranylmethoxy)phenyl]-N-(2-oxiranylmethyl)- |
C(C1CO1)N(CC1CO1)C1C=CC(=CC=1)OCC1CO1 | 1,037 | 4 | 2 | 0 | 277.32 | 15 | 4 | C(C1CO1)N(CC1CO1)C1C=CC(=CC=1)OCC1CO1 | 3.015779 | 4-(Diglycidylamino)phenyl glycidyl ether |
C(C1CO1)N(CC1CO1)C1C=CC=CC=1 | 1,065 | 4 | 2 | 0 | 205.257 | 12 | 2 | C(C1CO1)N(CC1CO1)C1C=CC=CC=1 | 3.02735 | CERAPP_29901 |
C(C1NCCN=1)C1C=CC=CC=1 | 1,200 | 4 | 2 | 0 | 160.22 | 10 | 0 | C(C1NCCN=1)C1C=CC=CC=1 | 3.079181 | Tolazoline |
C(C1OCCO1)C1C=CC=CC=1 | 2,200 | 4 | 2 | 0 | 164.204 | 10 | 2 | C(C1OCCO1)C1C=CC=CC=1 | 3.342423 | 1,3-Dioxolane, 2-(phenylmethyl)- |
C(C=CC1C=CC=CC=1)N1CCN(CC1)C(C1C=CC=CC=1)C1C=CC=CC=1 | 6,500 | 4 | 1 | 1 | 368.524 | 26 | 0 | C(C=CC1C=CC=CC=1)N1CCN(CC1)C(C1C=CC=CC=1)C1C=CC=CC=1 | 3.812913 | Cinnarizine |
C(CC1C=CC=CC=1)C1C=CC=CC=1 | 4,518 | 4 | 2 | 0 | 182.266 | 14 | 0 | C(CC1C=CC=CC=1)C1C=CC=CC=1 | 3.654946 | Bibenzyl |
C(CC1C=CC=CC=1)OC1CCCCC1 | 7,500 | 4 | 1 | 0 | 204.313 | 14 | 1 | C(CC1C=CC=CC=1)OC1CCCCC1 | 3.875061 | Benzene, [2-(cyclohexyloxy)ethyl]- |
C(CCC1C=CC=CC=1)C1C=CN=CC=1 | 400 | 4 | 2 | 0 | 197.281 | 14 | 0 | C(CCC1C=CC=CC=1)C1C=CN=CC=1 | 2.60206 | 4-(3-Phenylpropyl)pyridine |
C(CCC1CCNCC1)C1CCNCC1 | 440 | 4 | 2 | 0 | 210.365 | 13 | 0 | C(CCC1CCNCC1)C1CCNCC1 | 2.643453 | 4,4'-Propane-1,3-diyldipiperidine |
C(CCCCCN=CC1=CC=CO1)N=CC1=CC=CO1 | 490 | 4 | 1 | 0 | 272.348 | 16 | 2 | C(CCCCCN=CC1=CC=CO1)N=CC1=CC=CO1 | 2.690196 | null |
C(CCCCCN=CC=CC1C=CC=CC=1)N=CC=CC1C=CC=CC=1 | 3,500 | 3 | 1 | 1 | 344.502 | 24 | 0 | C(CCCCCN=CC=CC1C=CC=CC=1)N=CC=CC1C=CC=CC=1 | 3.544068 | 1,6-Hexanediamine, N,N'-bis(3-phenyl-2-propenylidene)- |
C(CCN1C2=CC=CC=C2SC2=CC=CC=C12)N1CCOCC1 | 1,000 | 4 | 2 | 0 | 326.465 | 19 | 1 | C(CCN1C2=CC=CC=C2SC2=CC=CC=C12)N1CCOCC1 | 3 | Morazine |
C(CCN1CCOCC1)NC1=CC=CC2=CC=CC=C21 | 4,935 | 4 | 3 | 0 | 270.376 | 17 | 1 | C(CCN1CCOCC1)NC1=CC=CC2=CC=CC=C21 | 3.693287 | 4-Morpholinepropanamine, N-1-naphthalenyl- |
C(COC1=CC=CC2OCCOC=21)N1CCCCC1 | 10,000 | 4 | 3 | 0 | 263.337 | 15 | 3 | C(COC1=CC=CC2OCCOC=21)N1CCCCC1 | 4 | Piperidine, 1-(2-(1,4-benzodioxan-5-yloxy)ethyl)-, hydrochloride |
C(COC1C=CC=CC=1)OC1C=CC=CC=1 | 6,251 | 4 | 2 | 0 | 214.264 | 14 | 2 | C(COC1C=CC=CC=1)OC1C=CC=CC=1 | 3.795949 | 1,2-Diphenoxyethane |
C(CSC1C=CC=CC=1)SC1C=CC=CC=1 | 1,150 | 4 | 1 | 0 | 246.4 | 14 | 0 | C(CSC1C=CC=CC=1)SC1C=CC=CC=1 | 3.060698 | 1,2-Bis(phenylthio)ethane |
C(N1C=NC=N1)C1(OCCCO1)C1=CC2=CC=CC=C2O1 | 1,000 | 4 | 3 | 0 | 285.303 | 15 | 3 | C(N1C=NC=N1)C1(OCCCO1)C1=CC2=CC=CC=C2O1 | 3 | 1H-1,2,4-Triazole, 1-((2-(2-benzofuranyl)-1,3-dioxan-2-yl)methyl)-, monohydrochloride |
C(NC1=NC=NC2=C1N=CN2C1CCCCO1)C1C=CC=CC=1 | 1,640 | 4 | 3 | 0 | 309.373 | 17 | 1 | C(NC1=NC=NC2=C1N=CN2C1CCCCO1)C1C=CC=CC=1 | 3.214844 | N-Benzyl-9-(tetrahydro-2H-pyran-2-yl)adenine |
C(NC1NC=NC2=NC=NC2=1)C1=CC=CO1 | 7,500 | 4 | 2 | 0 | 215.216 | 10 | 1 | C(NC1NC=NC2=NC=NC2=1)C1=CC=CO1 | 3.875061 | Kinetin |
C(NC1NC=NC2=NC=NC2=1)C1C=CC=CC=1 | 1,609 | 4 | 2 | 0 | 225.255 | 12 | 0 | C(NC1NC=NC2=NC=NC2=1)C1C=CC=CC=1 | 3.206556 | N-Benzyladenine |
C(NCC1C=CC=CC=1)C1C=CC=CC=1 | 690 | 4 | 2 | 0 | 197.281 | 14 | 0 | C(NCC1C=CC=CC=1)C1C=CC=CC=1 | 2.838849 | Dibenzylamine |
C(OC1=CC(=CC=C1)OCC1CO1)C1CO1 | 2,570 | 4 | 2 | 0 | 222.24 | 12 | 4 | C(OC1=CC(=CC=C1)OCC1CO1)C1CO1 | 3.409933 | Diglycidyl resorcinol ether |
C(OC1=CC2=CC=CC=C2C=C1)C1C=CC=CC=1 | 4,251 | 4 | 1 | 0 | 234.298 | 17 | 1 | C(OC1=CC2=CC=CC=C2C=C1)C1C=CC=CC=1 | 3.628491 | Benzyl 2-naphthyl ether |
C(OC1=CC2C=CC=C(OCC3CO3)C=2C=C1)C1CO1 | 3,500 | 4 | 3 | 0 | 272.3 | 16 | 4 | C(OC1=CC2C=CC=C(OCC3CO3)C=2C=C1)C1CO1 | 3.544068 | Oxirane, 2,2'-[1,6-naphthalenediylbis(oxymethylene)]bis- |
C(OC1=CC=CO1)C1CO1 | 1,100 | 1 | 2 | 0 | 140.138 | 7 | 3 | C(OC1=CC=CO1)C1CO1 | 3.041393 | null |
C(OC1C=CC=CC=1)C1CO1 | 3,537 | 3 | 2 | 0 | 150.177 | 9 | 2 | C(OC1C=CC=CC=1)C1CO1 | 3.548635 | Phenyl glycidyl ether |
C(OCC1=CC=CO1)C1=CC=CO1 | 210 | 4 | 2 | 0 | 178.187 | 10 | 3 | C(OCC1=CC=CO1)C1=CC=CO1 | 2.322219 | Furan, 2,2'-[oxybis(methylene)]bis- |
C(OCC1C=CC=CC=1)C1C=CC=CC=1 | 3,653 | 4 | 2 | 0 | 198.265 | 14 | 1 | C(OCC1C=CC=CC=1)C1C=CC=CC=1 | 3.56265 | Dibenzyl ether |
C(OCC1CO1)C1CCC(COCC2CO2)CC1 | 1,098 | 4 | 2 | 0 | 256.342 | 14 | 4 | C(OCC1CO1)C1CCC(COCC2CO2)CC1 | 3.040602 | 2,2'-[Cyclohexane-1,4-diylbis(methanediyloxymethanediyl)]dioxirane |
C(OCC1CO1)C1CO1 | 473 | 1 | 2 | 0 | 130.143 | 6 | 3 | C(OCC1CO1)C1CO1 | 2.674861 | Diglycidyl ether |
C(OCC1COCO1)C1COCO1 | 5,148 | 4 | 2 | 0 | 190.195 | 8 | 5 | C(OCC1COCO1)C1COCO1 | 3.711639 | 1,3-Dioxolane, 4,4'-[oxybis(methylene)]bis- |
C(OCCCCOCC1CO1)C1CO1 | 1,293 | 4 | 1 | 0 | 202.25 | 10 | 4 | C(OCCCCOCC1CO1)C1CO1 | 3.111599 | 1,4-Butanediol diglycidyl ether |
C(OCCOCC1CO1)C1CO1 | 1,150 | 4 | 2 | 0 | 174.196 | 8 | 4 | C(OCCOCC1CO1)C1CO1 | 3.060698 | Ethylene glycol diglycidyl ether |
C(SCC1C=CC=CC=1)C1C=CC=CC=1 | 3,500 | 4 | 1 | 0 | 214.333 | 14 | 0 | C(SCC1C=CC=CC=1)C1C=CC=CC=1 | 3.544068 | Benzyl sulfide |
C(SSCC1=CN=CC=C1)C1=CN=CC=C1 | 2,150 | 4 | 1 | 0 | 248.376 | 12 | 0 | C(SSCC1=CN=CC=C1)C1=CN=CC=C1 | 3.332438 | Pyridine, 3,3'-dithiodimethylenedi-, dihydrochloride |
C/C(/O)=N/C1C=CC(=CC=1)OC(=O)C1=CC=CS1 | 4,500 | 4 | 2 | 0 | 261.302 | 13 | 3 | C/C(/O)=N/C1C=CC(=CC=1)OC(=O)C1=CC=CS1 | 3.653213 | null |
C/C(/O)=N/CCCOC1C=CC(=CC=1)C(=O)N1CCC(CC1)N1C2=CC=CC=C2CCC1=O | 3,500 | 4 | 0 | 0 | 449.551 | 26 | 4 | C/C(/O)=N/CCCOC1C=CC(=CC=1)C(=O)N1CCC(CC1)N1C2=CC=CC=C2CCC1=O | 3.544068 | null |
C/C(/O)=NC1(O)C2(Cl)C3(Cl)C4(Cl)C2(Cl)C2(Cl)C1(Cl)C3(Cl)C2(Cl)C4(Cl)Cl | 140 | 3 | 1 | 1 | 549.707 | 12 | 2 | C/C(/O)=NC1(O)C2(Cl)C3(Cl)C4(Cl)C2(Cl)C2(Cl)C1(Cl)C3(Cl)C2(Cl)C4(Cl)Cl | 2.146128 | null |
C/N=C(/O)OC1=CC=CC=C1C(SCC)SCC | 500 | 4 | 1 | 0 | 285.434 | 13 | 2 | C/N=C(/O)OC1=CC=CC=C1C(SCC)SCC | 2.69897 | null |
C/N=C(C[N+]([O-])=O)/NCCSCC1=CC=C(CN(C)C)O1 | 7,500 | 4 | 2 | 0 | 314.411 | 13 | 3 | C/N=C(C[N+]([O-])=O)/NCCSCC1=CC=C(CN(C)C)O1 | 3.875061 | Ranitidine |
C/N=C(N)/N[N+]([O-])=O | 2,751 | 0 | 2 | 0 | 118.096 | 2 | 2 | C/N=C(N)/N[N+]([O-])=O | 3.439491 | N-Methyl-N'-nitroguanidine |
C/N=C(O)/OC1=CC=CC(C(C)C)=C1Cl | 35 | 4 | 2 | 0 | 227.691 | 11 | 2 | C/N=C(O)/OC1=CC=CC(C(C)C)=C1Cl | 1.544068 | null |
C/N=C(O)/OC1=CC=CC=C1C1OCC(C)(C)O1 | 110 | 4 | 3 | 0 | 251.282 | 13 | 4 | C/N=C(O)/OC1=CC=CC=C1C1OCC(C)(C)O1 | 2.041393 | null |
C/N=C(O)/OC1C=C(C=CC=1)OCC#C | 150 | 4 | 2 | 0 | 205.213 | 11 | 3 | C/N=C(O)/OC1C=C(C=CC=1)OCC#C | 2.176091 | null |
C/N=C(O)/SC1C=CC(=CC=1)OS(C)(=O)=O | 112 | 4 | 3 | 0 | 261.324 | 9 | 4 | C/N=C(O)/SC1C=CC(=CC=1)OS(C)(=O)=O | 2.049218 | Methasulfocarb |
C/N=C1/NSC2=CC=CC=C2/1 | 576 | 3 | 2 | 0 | 164.233 | 8 | 0 | C/N=C1/NSC2=CC=CC=C2/1 | 2.760422 | null |
C/N=N/NC1=CC=C(I)C=C1 | 498.9 | 3 | 3 | 0 | 261.066 | 7 | 0 | C/N=N/NC1=CC=C(I)C=C1 | 2.698014 | null |
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