Dataset Viewer
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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