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