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
⌀
C=CC(=O)OCCOC1C=CC=CC=1
7,500
4
2
0
192.214
11
3
C=CC(=O)OCCOC1C=CC=CC=1
3.875061
2-Phenoxyethyl acrylate
C=CC(=O)OCCOCCOC(=O)C=C
250
4
1
0
214.217
10
5
C=CC(=O)OCCOCCOC(=O)C=C
2.39794
Diethylene glycol diacrylate
C=CC(=O)OCCOCCOC=C
1,954
4
1
0
186.207
9
4
C=CC(=O)OCCOCCOC=C
3.290925
2-Propenoic acid, 2-[2-(ethenyloxy)ethoxy]ethyl ester
C=CC(=O)OCCOCCOCCOC(=O)C=C
500
4
2
0
258.27
12
6
C=CC(=O)OCCOCCOCCOC(=O)C=C
2.69897
Triethylene glycol diacrylate
C=CC(=O)OCCOCCOCCOCCOC(=O)C=C
727
4
2
0
302.323
14
7
C=CC(=O)OCCOCCOCCOCCOC(=O)C=C
2.861534
Tetraethylene glycol diacrylate
C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3,500
4
2
0
346.086
8
0
C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3.544068
1-Octene, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-
C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
10,001
2
1
0
246.072
6
0
C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
4.000043
1H,1H,2H-Perfluoro-1-hexene
C=CC(N)=O
264
1
2
0
71.079
3
1
C=CC(N)=O
2.421604
Acrylamide
C=CC(N)CCC(O)=O
3,000
2
2
0
129.159
6
2
C=CC(N)CCC(O)=O
3.477121
Vigabatrin
C=CC(O)=O
3,312.5
1
2
0
72.063
3
2
C=CC(O)=O
3.520156
2-Propenoic acid, silver(1+) salt (1:1)
C=CC1=CC(Br)=CC=C1Br
6,327
3
2
0
261.944
8
0
C=CC1=CC(Br)=CC=C1Br
3.801198
Benzene, ethenyl-, ar-bromo derivs.
C=CC1=CC=CC=C1Cl
5,200
2
2
0
138.597
8
0
C=CC1=CC=CC=C1Cl
3.716003
2-Chlorostyrene
C=CC1=CC=CC=N1
344
1
2
0
105.14
7
0
C=CC1=CC=CC=N1
2.536558
2-Vinylpyridine
C=CC1C=C(C=CC=1O)C=C
2,751
3
2
0
146.189
10
1
C=CC1C=C(C=CC=1O)C=C
3.439491
Styrenated phenol
C=CC1C=CC(Cl)=CC=1
5,200
2
2
0
138.597
8
0
C=CC1C=CC(Cl)=CC=1
3.716003
Benzene, 1-chloro-4-ethenyl-
C=CC1C=CC(O)=CC=1
1,150
1
2
0
120.151
8
1
C=CC1C=CC(O)=CC=1
3.060698
4-Ethenyl-phenol
C=CC1C=CC=C(Cl)C=1
5,200
2
2
0
138.597
8
0
C=CC1C=CC=C(Cl)C=1
3.716003
m-Chlorostyrene
C=CC1C=CC=CC=1
2,032
1
2
0
104.152
8
0
C=CC1C=CC=CC=1
3.307924
Styrene
C=CC1C=CN=CC=1
125
1
2
0
105.14
7
0
C=CC1C=CN=CC=1
2.09691
4-Vinylpyridine
C=CC1CC2CC1C=C2
6,136
2
2
0
120.195
9
0
C=CC1CC2CC1C=C2
3.787885
5-Vinyl-2-norbornene
C=CC1CC=CCC1
2,563
2
2
0
108.184
8
0
C=CC1CC=CCC1
3.408749
4-Vinylcyclohexene
C=CC1CCC(CC1C=C)C=C
7,500
4
1
0
162.276
12
0
C=CC1CCC(CC1C=C)C=C
3.875061
CERAPP_48402
C=CC1CN2CCC1CC2C(O)C1=CC=NC2C=CC=CC1=2
456
4
3
0
294.398
19
1
C=CC1CN2CCC1CC2C(O)C1=CC=NC2C=CC=CC1=2
2.658965
Cinchonine
C=CC1CSC2C(NC(=O)C(=NOCC(O)=O)C3=CSC(N)=N3)C(=O)N2C=1C(O)=O
10,000
3
1
0
453.458
16
7
C=CC1CSC2C(NC(=O)C(=NOCC(O)=O)C3=CSC(N)=N3)C(=O)N2C=1C(O)=O
4
Cefixime
C=CC1CSC2C(NC(=O)C(N=O)C3=CSC(N)=N3)C(=O)N2C=1C(O)=O
5,600
4
2
0
395.422
14
5
C=CC1CSC2C(NC(=O)C(N=O)C3=CSC(N)=N3)C(=O)N2C=1C(O)=O
3.748188
Cefdinir
C=CC1OCC2(CO1)COC(C=C)OC2
3,250
4
2
0
212.245
11
4
C=CC1OCC2(CO1)COC(C=C)OC2
3.511883
null
C=CC1OCCO1
84.7
1
2
0
100.117
5
2
C=CC1OCCO1
1.927883
1,3-Dioxolane, 2-ethenyl-
C=CC=C
5,480
1
2
0
54.092
4
0
C=CC=C
3.738781
1,3-Butadiene
C=CC=CC=C
210
1
2
0
80.13
6
0
C=CC=CC=C
2.322219
1,3,5-Hexatriene
C=CC=O
20.4
1
2
0
56.064
3
1
C=CC=O
1.30963
Acrolein
C=CCBr
157
1
2
0
120.977
3
0
C=CCBr
2.1959
Allyl bromide
C=CCC#N
115
1
2
0
67.091
4
0
C=CCC#N
2.060698
Allyl cyanide
C=CCC1C=C2OCOC2=CC=1
1,950
4
2
0
162.188
10
2
C=CCC1C=C2OCOC2=CC=1
3.290035
Safrole
C=CCC1C=CC=CC=1
5,540
2
2
0
118.179
9
0
C=CCC1C=CC=CC=1
3.74351
CERAPP_27158
C=CCCC(=O)Cl
470
1
2
0
118.563
5
1
C=CCCC(=O)Cl
2.672098
4-Pentenoyl chloride
C=CCCC(O)=O
470
1
2
0
100.117
5
2
C=CCCC(O)=O
2.672098
4-Pentenoic acid
C=CCCC=C
3,500
1
2
0
82.146
6
0
C=CCCC=C
3.544068
1,5-Hexadiene
C=CCCC=O
620
1
2
0
84.118
5
1
C=CCCC=O
2.792392
4-Pentenal
C=CCCCCC=C
2,751
2
2
0
110.2
8
0
C=CCCCCC=C
3.439491
1,7-Octadiene
C=CCCCCCC=O
3,500
2
2
0
126.199
8
1
C=CCCCCCC=O
3.544068
Oct-7-enal
C=CCCCCCCCCC(=O)NCC(O)=O
3,500
4
1
0
241.331
13
3
C=CCCCCCCCCC(=O)NCC(O)=O
3.544068
Undecylenoyl glycine
C=CCCCCCCCCC(O)=O
2,166
4
1
0
184.279
11
2
C=CCCCCCCCCC(O)=O
3.335658
Sodium undecylenate
C=CCCCCCCCCC=O
7,500
4
1
0
168.28
11
1
C=CCCCCCCCCC=O
3.875061
Undec-10-enal
C=CCCCCCCCCCCCCCS(O)(=O)=O
3,070
4
1
0
290.469
15
3
C=CCCCCCCCCCCCCCS(O)(=O)=O
3.487138
Sodium C14-16 alpha-olefin sulfonate
C=CCCCCCCCCCO
7,500
4
1
0
170.296
11
1
C=CCCCCCCCCCO
3.875061
10-Undecen-1-ol
C=CCCCCCCCCO
10,000
3
1
0
156.269
10
1
C=CCCCCCCCCO
4
9-Decen-1-ol
C=CCCCCO
3,500
1
2
0
100.161
6
1
C=CCCCCO
3.544068
5-Hexen-1-ol
C=CCCl
422
1
2
0
76.526
3
0
C=CCCl
2.625312
Allyl chloride
C=CCI
10
2
2
0
167.977
3
0
C=CCI
1
1-Propene, 3-iodo-
C=CCN
105
1
2
0
57.096
3
0
C=CCN
2.021189
Allylamine
C=CCN(C1C(Cl)=CC=CC=1Cl)C1NCCN=1
500
4
3
0
270.163
12
0
C=CCN(C1C(Cl)=CC=CC=1Cl)C1NCCN=1
2.69897
Alinidine
C=CCN(CC=C)C(=O)C(Cl)Cl
3,500
4
2
0
208.088
8
1
C=CCN(CC=C)C(=O)C(Cl)Cl
3.544068
Dichlormid
C=CCN(CC=C)C(=O)CCl
700
4
2
0
173.643
8
1
C=CCN(CC=C)C(=O)CCl
2.845098
Allidochlor
C=CCN(CC=C)CC=C
1,030
3
2
0
137.226
9
0
C=CCN(CC=C)CC=C
3.012837
Triallylamine
C=CCN(CC=C)N=O
800
1
2
0
126.159
6
1
C=CCN(CC=C)N=O
2.90309
Diallylnitrosamine
C=CCN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O
786
4
2
0
249.27
12
3
C=CCN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O
2.895423
Triallyl isocyanurate
C=CCN1CCC23C4OC5C2=C(CC1C3C=CC4O)C=CC=5O
1,150
4
3
0
311.381
19
3
C=CCN1CCC23C4OC5C2=C(CC1C3C=CC4O)C=CC=5O
3.060698
Nalorphine hydrochloride
C=CCN1CCC23CCCCC2C1CC1C=CC(O)=CC3=1
949
4
2
0
283.415
19
1
C=CCN1CCC23CCCCC2C1CC1C=CC(O)=CC3=1
2.977266
Levallorphan
C=CCN1CCC2SC(N)=NC=2CC1
403
4
2
0
209.318
10
0
C=CCN1CCC2SC(N)=NC=2CC1
2.605305
Talipexole
C=CCN1CCCC1=NC1=CC(Cl)=C(Cl)C=C1
1,850
4
2
0
269.175
13
0
C=CCN1CCCC1=NC1=CC(Cl)=C(Cl)C=C1
3.267172
null
C=CCN=C=S
226
1
2
0
99.158
4
0
C=CCN=C=S
2.354108
Allyl isothiocyanate
C=CCNC(=S)NC1C=CC=CC=1
750
4
2
0
192.287
10
0
C=CCNC(=S)NC1C=CC=CC=1
2.875061
Urea, 1-allyl-3-phenyl-2-thio-
C=CCNC(N)=S
200
1
2
0
116.189
4
0
C=CCNC(N)=S
2.30103
Allylthiourea
C=CCNCC=C
493
1
2
0
97.161
6
0
C=CCNCC=C
2.692847
Diallylamine
C=CCO
100
1
2
0
58.08
3
1
C=CCO
2
Allyl alcohol
C=CCOC(=O)C1=CC(=CC=C1)C(=O)OCC=C
500
4
2
0
246.262
14
4
C=CCOC(=O)C1=CC(=CC=C1)C(=O)OCC=C
2.69897
Diallyl isophthalate
C=CCOC(=O)C1=CC=C(C=C1C(=O)OCC=C)C(=O)OCC=C
2,400
4
2
0
330.336
18
6
C=CCOC(=O)C1=CC=C(C=C1C(=O)OCC=C)C(=O)OCC=C
3.380211
Triallyl trimellitate
C=CCOC(=O)C1C=CC=CC=1C(=O)OCC=C
892
4
2
0
246.262
14
4
C=CCOC(=O)C1C=CC=CC=1C(=O)OCC=C
2.950365
Diallyl phthalate
C=CCOC(=O)C=CC(=O)OCC=C
300
4
2
0
196.202
10
4
C=CCOC(=O)C=CC(=O)OCC=C
2.477121
Diprop-2-en-1-yl (2Z)-but-2-enedioate
C=CCOC(=O)C=CC1C=CC=CC=1
1,520
4
2
0
188.226
12
2
C=CCOC(=O)C=CC1C=CC=CC=1
3.181844
Allyl cinnamate
C=CCOC(=O)CC#N
160
1
2
0
125.127
6
2
C=CCOC(=O)CC#N
2.20412
Acetic acid, cyano-, 2-propenyl ester
C=CCOC(=O)CC1C=CC=CC=1
650
4
2
0
176.215
11
2
C=CCOC(=O)CC1C=CC=CC=1
2.812913
Benzeneacetic acid, 2-propenyl ester
C=CCOC(=O)CC1CCCCC1
900
4
2
0
182.263
11
2
C=CCOC(=O)CC1CCCCC1
2.954243
Cyclohexaneacetic acid, 2-propenyl ester
C=CCOC(=O)CCC1CCCCC1
585
4
2
0
196.29
12
2
C=CCOC(=O)CCC1CCCCC1
2.767156
Prop-2-en-1-yl 3-cyclohexylpropanoate
C=CCOC(=O)COC1C=CC=CC=1
835
4
2
0
192.214
11
3
C=CCOC(=O)COC1C=CC=CC=1
2.921686
Acetic acid, phenoxy-, 2-propenyl ester
C=CCOC(=O)COC1CCCCC1
620
4
2
0
198.262
11
3
C=CCOC(=O)COC1CCCCC1
2.792392
Acetic acid, (cyclohexyloxy)-, 2-propenyl ester
C=CCOC(=O)Cl
244
1
2
0
120.535
4
2
C=CCOC(=O)Cl
2.38739
Allyl chloroformate
C=CCOC(=O)NC1C=CC(NCC2C=CC(F)=CC=2)=NC=1N
1,030
4
3
0
316.336
16
2
C=CCOC(=O)NC1C=CC(NCC2C=CC(F)=CC=2)=NC=1N
3.012837
D 19050
C=CCOC(=O)OCCOCCOC(=O)OCC=C
430
4
2
0
274.269
12
7
C=CCOC(=O)OCCOCCOC(=O)OCC=C
2.633468
2,5,8,10-Tetraoxatridec-12-enoic acid, 9-oxo-, 2-propenyl ester
C=CCOC(CN1C=NC=C1)C1C=CC(Cl)=CC=1Cl
263
4
2
0
297.185
14
1
C=CCOC(CN1C=NC=C1)C1C=CC(Cl)=CC=1Cl
2.419956
Imazalil
C=CCOC1=CC=C(CC(O)=O)C=C1Cl
1,050
4
2
0
226.659
11
3
C=CCOC1=CC=C(CC(O)=O)C=C1Cl
3.021189
Alclofenac
C=CCOC1=CC=CC=C1C(=O)NC1CCCCC1
1,200
4
3
0
259.349
16
2
C=CCOC1=CC=CC=C1C(=O)NC1CCCCC1
3.079181
Benzamide, o-allyloxy-N-cyclohexyl-
C=CCOC1=NS(=O)(=O)C2=CC=CC=C21
2,030
4
2
0
223.253
10
3
C=CCOC1=NS(=O)(=O)C2=CC=CC=C21
3.307496
Probenazole
C=CCOC1C=CC(CC(O)=O)=CC=1Cl
1,050
4
2
0
226.659
11
3
C=CCOC1C=CC(CC(O)=O)=CC=1Cl
3.021189
Alclofenac sodium
C=CCOC1N=C(N=C(N=1)OCC=C)OCC=C
756
4
1
0
249.27
12
3
C=CCOC1N=C(N=C(N=1)OCC=C)OCC=C
2.878522
2,4,6-Tris(allyloxy)-1,3,5-triazine
C=CCOC=O
124
1
2
0
86.09
4
2
C=CCOC=O
2.093422
Formic acid, 2-propenyl ester
C=CCOCC(O)CS(O)(=O)=O
3,500
3
1
0
196.224
6
5
C=CCOCC(O)CS(O)(=O)=O
3.544068
Sodium 3-(allyloxy)-2-hydroxypropanesulphonate
C=CCOCC1CO1
1,373
1
2
0
114.144
6
2
C=CCOCC1CO1
3.137671
Allyl glycidyl ether
C=CCOCC=C
320
1
2
0
98.145
6
1
C=CCOCC=C
2.50515
1-Propene, 3,3'-oxybis-
C=CCOCCO
3,050
1
2
0
102.133
5
2
C=CCOCCO
3.4843
Ethanol, 2-(2-propenyloxy)-
C=CCOP(OCC=C)OCC=C
178
4
1
0
202.19
9
3
C=CCOP(OCC=C)OCC=C
2.25042
Phosphorous acid, tri-2-propenyl ester
C=CCS(O)(=O)=O
3,500
1
2
0
122.145
3
3
C=CCS(O)(=O)=O
3.544068
2-Propene-1-sulfonic acid, sodium salt
C=CCSCC=C
2,980
1
2
0
114.213
6
0
C=CCSCC=C
3.474216
1-Propene, 3,3'-thiobis-
C=CCSSCC=C
260
2
2
0
146.28
6
0
C=CCSSCC=C
2.414973
Diallyl disulfide
C=CC[N+]12CC(=CCO)C3CC1C1(CC2)C2C3=CN3C4C(=CN2C2=CC=CC=C12)C1CC2C4(CC[N+]2(CC1=CCO)CC=C)C1=CC=CC=C31
27.6
1
0
2
666.91
44
2
C=CC[N+]12CC(=CCO)C3CC1C1(CC2)C2C3=CN3C4C(=CN2C2=CC=CC=C12)C1CC2C4(CC[N+]2(CC1=CCO)CC=C)C1=CC=CC=C31
1.440909
Alcuronium
C=CCl
500
1
2
0
62.499
2
0
C=CCl
2.69897
Vinyl chloride
C=CN1C=NC=C1
1,040
1
2
0
94.117
5
0
C=CN1C=NC=C1
3.017033
1H-Imidazole, 1-ethenyl-
C=CN1CCCC1=O
4,624
1
2
0
111.144
6
1
C=CN1CCCC1=O
3.665018
Betadine
C=CN1CCCCCC1=O
1,732
3
2
0
139.198
8
1
C=CN1CCCCCC1=O
3.238548
1-Ethenylazepan-2-one
C=CN1CCN(C=C)C1=O
6,987
2
2
0
138.17
7
1
C=CN1CCN(C=C)C1=O
3.844291
2-Imidazolidinone, 1,3-diethenyl-