Datasets:
kjappelbaum
/
chemnlp-ld50catmos

Dataset card Viewer Files Community
1
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
⌀
C1CCCCN1
289.5
1
2
0
85.15
5
0
C1CCCCN1
2.461649
Piperidine, hydrochloride (1:1)
C1CCCCN1SC1NC2=CC=CC=C2N=1
853
4
2
0
233.34
12
0
C1CCCCN1SC1NC2=CC=CC=C2N=1
2.930949
Piperidine, 1-(1H-benzimidazol-2-ylthio)-
C1CCCCN2N=NN=C21
140
2
2
0
138.174
6
0
C1CCCCN2N=NN=C21
2.146128
Pentylenetetrazol
C1CCCN1
365
1
2
0
71.123
4
0
C1CCCN1
2.562293
Pyrrolidine
C1CCCO1
1,650
1
2
0
72.107
4
1
C1CCCO1
3.217484
Tetrahydrofuran
C1CCCS1
1,850
1
2
0
88.175
4
0
C1CCCS1
3.267172
Tetrahydrothiophene
C1CCN2CCCCCC2=N1
448
3
2
0
152.241
9
0
C1CCN2CCCCCC2=N1
2.651278
Formic acid, compd. with 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (1:1)
C1CCN2CCCN=C2N1
550
3
2
0
139.202
7
0
C1CCN2CCCN=C2N1
2.740363
1,3,4,6,7,8-Hexahydro-2H-pyrimido(1,2-a)pyrimidine
C1CCNCCN1
2,830
0
2
0
100.165
5
0
C1CCNCCN1
3.451786
1H-1,4-Diazepine, hexahydro-
C1CCOC2CCCCCCCCCCC=21
2,751
4
1
0
222.372
15
1
C1CCOC2CCCCCCCCCCC=21
3.439491
2H-Cyclododeca[b]pyran, 3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-
C1CCOC=C1
4,600
1
2
0
84.118
5
1
C1CCOC=C1
3.662758
3,4-Dihydro-2H-pyran
C1CC[SiH2]1
1,539
1
2
0
72.183
3
0
C1CC[SiH2]1
3.187239
Silacyclobutane
C1CN(CCN1)C(C1C=CC=CC=1)C1C=CC=CC=1
500
4
3
0
252.361
17
0
C1CN(CCN1)C(C1C=CC=CC=1)C1C=CC=CC=1
2.69897
Norcyclizine
C1CN(CCN1)C1C=CC=CC=1
210
4
2
0
162.236
10
0
C1CN(CCN1)C1C=CC=CC=1
2.322219
Phenylpiperazine
C1CN(CCO1)C(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1
146
4
2
0
329.443
23
1
C1CN(CCO1)C(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1
2.164353
Trifenmorph
C1CN(CCO1)C1C=CC=CC=1
930
4
2
0
163.22
10
1
C1CN(CCO1)C1C=CC=CC=1
2.968483
Morpholine, 4-phenyl-
C1CN(CCO1)C1CCCCC1
178
4
2
0
169.268
10
1
C1CN(CCO1)C1CCCCC1
2.25042
Morpholine, 4-cyclohexyl-
C1CN(CCOC2=NNC3CCCCC=32)CCO1
1,600
4
3
0
251.33
13
2
C1CN(CCOC2=NNC3CCCCC=32)CCO1
3.20412
1H-Indazole, 4,5,6,7-tetrahydro-3-(2-(4-morpholinyl)ethoxy)-
C1CN1
10
0
2
0
43.069
2
0
C1CN1
1
Ethyleneimine
C1CN1C1N=C(N=C(N=1)N1CC1)N1CC1
13
3
2
0
204.237
9
0
C1CN1C1N=C(N=C(N=1)N1CC1)N1CC1
1.113943
Triethylenemelamine
C1CN2CCC1CC2
81.2
2
2
0
111.188
7
0
C1CN2CCC1CC2
1.909556
Quinuclidine
C1CN2CCN1CC2
1,865
2
2
0
112.176
6
0
C1CN2CCN1CC2
3.270679
1,4-Diazabicyclo[2.2.2]octane, diacetate
C1CN=C(N1)C1C=CC=CC=1
314
3
2
0
146.193
9
0
C1CN=C(N1)C1C=CC=CC=1
2.49693
1H-Imidazole, 4,5-dihydro-2-phenyl-
C1CNCCN1
3,737.5
0
2
0
86.138
4
0
C1CNCCN1
3.572581
Piperazine hexahydrate
C1CNCCNCCNCCN1
1,003
3
2
0
172.276
8
0
C1CNCCNCCNCCN1
3.001301
Cyclen tetrahydrochloride
C1CO1
201
1
2
0
44.053
2
1
C1CO1
2.303196
Ethylene oxide
C1COC(NC(C2CC2)C2CC2)=N1
295
4
2
0
180.251
10
1
C1COC(NC(C2CC2)C2CC2)=N1
2.469822
Rilmenidine
C1COC2=CSC=C2O1
1,150
1
2
0
142.179
6
2
C1COC2=CSC=C2O1
3.060698
Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro-
C1COC2C=CC=CC=2OCCOCCOC2=CC=CC=C2OCCO1
2,600
4
2
0
360.406
20
6
C1COC2C=CC=CC=2OCCOCCOC2=CC=CC=C2OCCO1
3.414973
Dibenzo-18-crown-6
C1COC2CCCCC2OCCOCCOC2CCCCC2OCCO1
176
4
2
0
372.502
20
6
C1COC2CCCCC2OCCOCCOC2CCCCC2OCCO1
2.245513
Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, eicosahydro-
C1COCCN1
2,280.666667
1
2
0
87.122
4
1
C1COCCN1
3.358062
Morpholine, acetate
C1COCCN1CCOCCN1CCOCC1
2,528
4
2
0
244.335
12
3
C1COCCN1CCOCCN1CCOCC1
3.402777
4,4'-(Oxydiethylene)bis(morpholine)
C1COCCN1SC1=NC2C=CC=CC=2S1
8,970
4
3
0
252.364
11
1
C1COCCN1SC1=NC2C=CC=CC=2S1
3.952792
N-Oxydiethylenebenzothiazole-2-sulfenamide
C1COCCN1SSN1CCOCC1
4,950
4
2
0
236.362
8
2
C1COCCN1SSN1CCOCC1
3.694605
4,4'-Dithiodimorpholine
C1COCCN1SSSSN1CCOCC1
4,800
4
3
0
300.496
8
2
C1COCCN1SSSSN1CCOCC1
3.681241
Morpholine, 4,4'-tetrathiobis-
C1COCCNCCOCCOCCNCCO1
3,400
3
3
0
262.35
12
4
C1COCCNCCOCCOCCNCCO1
3.531479
Cryptand 2.2
C1COCCO1
4,675
1
2
0
88.106
4
2
C1COCCO1
3.669782
1,4-Dioxane
C1COCCOC2CCCCC2OCCOCCOCCOC2CCCCC2OCCO1
75
3
2
0
460.608
24
8
C1COCCOC2CCCCC2OCCOCCOCCOC2CCCCC2OCCO1
1.875061
null
C1COCCOCCOCCO1
2,830
4
2
0
176.212
8
4
C1COCCOCCOCCO1
3.451786
1,4,7,10-Tetraoxacyclododecane
C1COCCOCCOCCOCCO1
1,410
4
2
0
220.265
10
5
C1COCCOCCOCCOCCO1
3.149219
1,4,7,10,13-Pentaoxacyclopentadecane
C1COCCOCCOCCOCCOCCO1
525
4
3
0
264.318
12
6
C1COCCOCCOCCOCCOCCO1
2.720159
18-Crown-6?
C1CO[Si]2(OCCN1CCO2)C1C=CC=CC=1
1.48
4
3
0
251.358
12
3
C1CO[Si]2(OCCN1CCO2)C1C=CC=CC=1
0.170262
Phenylsilatrane
C1CS1
178
1
2
0
60.121
2
0
C1CS1
2.25042
Ethylene sulfide
C1CSC(NC2=CC=CC3=CC=CC=C32)=N1
50
4
2
0
228.32
13
0
C1CSC(NC2=CC=CC3=CC=CC=C32)=N1
1.69897
2-Thiazoline, 2-(1-naphthylamino)-
C1CSCCO1
2,830
1
2
0
104.174
4
1
C1CSCCO1
3.451786
1,4-Oxathiane
C1CSCCS1
2,768
1
2
0
120.242
4
0
C1CSCCS1
3.442166
1,4-Dithiane
C1C[N+]2=CC=CC=C2C2C=CC=C[N+]=21
225.5
4
2
0
184.242
12
0
C1C[N+]2=CC=CC=C2C2C=CC=C[N+]=21
2.353147
Diquat
C1C[N+]2C=CC=CC=2C2C=CC=C[N+]=21
205
4
2
0
184.242
12
0
C1C[N+]2C=CC=CC=2C2C=CC=C[N+]=21
2.311754
Diquat dibromide monohydrate
C1N2CN3CN1CN(C2)C3
10,001
1
2
0
140.19
6
0
C1N2CN3CN1CN(C2)C3
4.000043
Hexamethylene tetramine hydrochloride
C1NC=CN=1
965
1
2
0
68.079
3
0
C1NC=CN=1
2.984527
Imidazole
C1NCCC2C=CC=CC=21
300
3
2
0
133.194
9
0
C1NCCC2C=CC=CC=21
2.477121
1,2,3,4-Tetrahydroisoquinoline
C1NNCN2CNNCN21
397
1
2
0
144.182
4
0
C1NNCN2CNNCN21
2.598791
Tetraformaltrisazine
C1OC(OCC21COC(OC2)C1CC=CCC1)C1CC=CCC1
7,500
4
3
0
320.429
19
4
C1OC(OCC21COC(OC2)C1CC=CCC1)C1CC=CCC1
3.875061
3,9-Dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro[5.5]undecane
C1OC1C1C=CC2OC=2C=1
2,830
1
2
0
134.134
8
2
C1OC1C1C=CC2OC=2C=1
3.451786
null
C1OC1C1C=CC=CC=1
3,806
1
2
0
120.151
8
1
C1OC1C1C=CC=CC=1
3.580469
Styrene oxide
C1OC1C1CO1
78
1
2
0
86.09
4
2
C1OC1C1CO1
1.892095
2,2'-Bioxirane
C1OC2=CC=CC=C2O1
580
1
2
0
122.123
7
2
C1OC2=CC=CC=C2O1
2.763428
1,3-Benzodioxolane
C1OC2C=CC(CCC(CCC3=CC4OCOC=4C=C3)N3CCCC3)=CC=2O1
565
4
1
0
381.472
23
4
C1OC2C=CC(CCC(CCC3=CC4OCOC=4C=C3)N3CCCC3)=CC=2O1
2.752048
Pyrrolidine, 1-(3-(1,3-benzodioxol-5-yl)-1-(2-(1,3-benzodioxol-5-yl)ethyl)propyl)-, 2-hydroxy-1,2,3-propanetricarboxylate (salt)
C1OCCCCO1
4,523
1
2
0
102.133
5
2
C1OCCCCO1
3.655427
1,3-Dioxepane
C1OCCO1
4,163
1
2
0
74.079
3
2
C1OCCO1
3.619406
1,3-Dioxolane
C1OCOCO1
8,500
1
2
0
90.078
3
3
C1OCOCO1
3.929419
1,3,5-Trioxane
C=C(C1C=CC=CC=1)C1C=CC=CC=1
2,751
4
1
0
180.25
14
0
C=C(C1C=CC=CC=1)C1C=CC=CC=1
3.439491
Benzene, 1,1'-ethenylidenebis-
C=C(CC(=O)C1C=CC(=CC=1)C1=CC=CC=C1Cl)C(O)=O
2,400
4
2
0
300.741
17
3
C=C(CC(=O)C1C=CC(=CC=1)C1=CC=CC=C1Cl)C(O)=O
3.380211
Itanoxone
C=C(CC(O)=O)C(O)=O
2,969
1
2
0
130.099
5
4
C=C(CC(O)=O)C(O)=O
3.47261
Butanedioic acid, methylene-, disodium salt
C=C(CCl)CCl
150
1
2
0
124.998
4
0
C=C(CCl)CCl
2.176091
3-Chloro-2-chloromethyl-1-propene
C=C(Cl)C#N
25
1
2
0
87.509
3
0
C=C(Cl)C#N
1.39794
2-Chloroacrylonitrile
C=C(Cl)C(=C)Cl
161
1
2
0
122.982
4
0
C=C(Cl)C(=C)Cl
2.206826
2,3-Dichloro-1,3-butadiene
C=C(Cl)C(Cl)=C(Cl)Cl
421
2
1
0
191.872
4
0
C=C(Cl)C(Cl)=C(Cl)Cl
2.624282
1,3-Butadiene, 1,1,2,3-tetrachloro-
C=C(Cl)C(Cl)CCl
341
1
2
0
159.443
4
0
C=C(Cl)C(Cl)CCl
2.532754
2,3,4-Trichloro-1-butene
C=C(Cl)C1C=CC(=CC=1)[N+]([O-])=O
710
3
2
0
183.594
8
2
C=C(Cl)C1C=CC(=CC=1)[N+]([O-])=O
2.851258
Styrene, alpha-chloro-p-nitro-
C=C(Cl)CCl
320
1
2
0
110.971
3
0
C=C(Cl)CCl
2.50515
2,3-Dichloro-1-propene
C=C(Cl)CN=C=S
40
1
2
0
133.603
4
0
C=C(Cl)CN=C=S
1.60206
Isothiocyanic acid, 2-chloroallyl ester
C=C(Cl)Cl
1,250
1
2
0
96.944
2
0
C=C(Cl)Cl
3.09691
1,1-Dichloroethylene
C=C(F)CO
130
1
2
0
76.07
3
1
C=C(F)CO
2.113943
2-Fluoro-2-propen-1-ol
C=C1CC1CC(N)C(O)=O
98
2
2
0
141.17
7
2
C=C1CC1CC(N)C(O)=O
1.991226
Hypoglycine A
C=CBr
500
1
2
0
106.95
2
0
C=CBr
2.69897
Vinyl bromide
C=CC#N
90
1
2
0
53.064
3
0
C=CC#N
1.954243
Acrylonitrile
C=CC(=C)Cl
353
1
2
0
88.537
4
0
C=CC(=C)Cl
2.547775
Chloroprene
C=CC(=O)N1CN(CN(C1)C(=O)C=C)C(=O)C=C
350
4
2
0
249.27
12
3
C=CC(=O)N1CN(CN(C1)C(=O)C=C)C(=O)C=C
2.544068
Hexahydro-1,3,5-tris(1-oxoallyl)-1,3,5-triazine
C=CC(=O)NC1C=CC(O)=CC=1
930
4
2
0
163.176
9
2
C=CC(=O)NC1C=CC(O)=CC=1
2.968483
Acrylanilide, 4'-hydroxy-
C=CC(=O)NCNC(=O)C=C
390
2
2
0
154.169
7
2
C=CC(=O)NCNC(=O)C=C
2.591065
N,N'-Methylenebisacrylamide
C=CC(=O)NCO
391
0
2
0
101.105
4
2
C=CC(=O)NCO
2.592177
N-Methylolacrylamide
C=CC(=O)OC1=C(Br)C=C(Cl)C2C=CC=NC=21
10,000
4
2
0
312.55
12
2
C=CC(=O)OC1=C(Br)C=C(Cl)C2C=CC=NC=21
4
Halacrinate
C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
1,830
4
2
0
298.291
14
7
C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
3.262451
Pentaerythritol triacrylate
C=CC(=O)OCC(O)COC1C=CC=CC=1
3,500
4
2
0
222.24
12
4
C=CC(=O)OCC(O)COC1C=CC=CC=1
3.544068
2-Hydroxy-3-phenoxypropyl prop-2-enoate
C=CC(=O)OCC1C(Br)=C(Br)C(Br)=C(Br)C=1Br
7,500
2
1
2
556.668
10
2
C=CC(=O)OCC1C(Br)=C(Br)C(Br)=C(Br)C=1Br
3.875061
(Pentabromophenyl)methyl acrylate
C=CC(=O)OCC1C=CC=CC=1
3,500
4
2
0
162.188
10
2
C=CC(=O)OCC1C=CC=CC=1
3.544068
Benzyl acrylate
C=CC(=O)OCC1CCCO1
928
3
2
0
156.181
8
3
C=CC(=O)OCC1CCCO1
2.967548
Tetrahydrofurfuryl acrylate
C=CC(=O)OCC1CO1
180
1
2
0
128.127
6
3
C=CC(=O)OCC1CO1
2.255273
Glycidyl acrylate
C=CC(=O)OCCC#N
180
1
2
0
125.127
6
2
C=CC(=O)OCCC#N
2.255273
2-Cyanoethyl prop-2-enoate
C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3,500
4
0
0
418.149
11
2
C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3.544068
2-Propenoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester
C=CC(=O)OCCCCCCOC(=O)C=C
5,626
4
1
0
226.272
12
4
C=CC(=O)OCCCCCCOC(=O)C=C
3.7502
1,6-Hexanediol diacrylate
C=CC(=O)OCCCCO
851
2
2
0
144.17
7
3
C=CC(=O)OCCCCO
2.92993
4-Hydroxybutyl prop-2-enoate
C=CC(=O)OCCCCOC(=O)C=C
1,265
4
2
0
198.218
10
4
C=CC(=O)OCCCCOC(=O)C=C
3.102091
1,4-Butanediol diacrylate
C=CC(=O)OCCCCOC(=O)OC1C=CC(=CC=1)C(=O)C1C=CC=CC=1
3,600
4
0
0
368.385
21
6
C=CC(=O)OCCCCOC(=O)OC1C=CC(=CC=1)C(=O)C1C=CC=CC=1
3.556303
2-Propenoic acid, 4-[[(4-benzoylphenoxy)carbonyl]oxy]butyl ester
C=CC(=O)OCCCS(O)(=O)=O
6,250
4
2
0
194.208
6
5
C=CC(=O)OCCCS(O)(=O)=O
3.79588
2-Propenoic acid, 3-sulfopropyl ester, sodium salt
C=CC(=O)OCCCl
180
1
2
0
134.562
5
2
C=CC(=O)OCCCl
2.255273
2-Chloroethyl acrylate
C=CC(=O)OCCO
805
1
2
0
116.116
5
3
C=CC(=O)OCCO
2.905796
2-Hydroxyethyl acrylate
C=CC(=O)OCCOC(=O)C1=CC=C(C=C1C(O)=O)C(O)=O
3,190
4
3
0
308.242
14
8
C=CC(=O)OCCOC(=O)C1=CC=C(C=C1C(O)=O)C(O)=O
3.503791
1,2,4-Benzenetricarboxylic acid, 1-[2-[(1-oxo-2-propen-1-yl)oxy]ethyl] ester
C=CC(=O)OCCOC(=O)C=C
300
4
2
0
170.164
8
4
C=CC(=O)OCCOC(=O)C=C
2.477121
Ethylene acrylate