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
⌀
C1=C(NC2=CC=CC=C21)C1C=CC=CC=1
6,000
4
1
0
193.249
14
0
C1=C(NC2=CC=CC=C21)C1C=CC=CC=1
3.778151
1H-Indole, 2-phenyl-
C1=C2C=CC=CC2=CC2C=CC=CC=21
10,001
4
1
0
178.234
14
0
C1=C2C=CC=CC2=CC2C=CC=CC=21
4.000043
Anthracene
C1=C2C=CC=CC2=CC=C1NC1C=CC(=CC=1)NC1C=C2C=CC=CC2=CC=1
4,500
3
1
1
360.46
26
0
C1=C2C=CC=CC2=CC=C1NC1C=CC(=CC=1)NC1C=C2C=CC=CC2=CC=1
3.653213
N,N'-Di-2-naphthyl-p-phenylenediamine
C1=C2C=CC=CC2=NC2=CC=CC=C21
3,500
4
2
0
179.222
13
0
C1=C2C=CC=CC2=NC2=CC=CC=C21
3.544068
Acridine
C1=CC(=CC=C1C1C=CC=CC=1)C1C=CC=CC=1
10,000
4
1
1
230.31
18
0
C1=CC(=CC=C1C1C=CC=CC=1)C1C=CC=CC=1
4
1,1':4',1''-Terphenyl
C1=CC(=CC=C1NC1C=CC=CC=1)NC1C=CC=CC=1
2,370
4
2
1
260.34
18
0
C1=CC(=CC=C1NC1C=CC=CC=1)NC1C=CC=CC=1
3.374748
N,N'-Diphenyl-p-phenylenediamine
C1=CC(C2=NC3=CC=CC=C3O2)=C2C=CC=CC2=C1C1=NC2=CC=CC=C2O1
10,001
3
1
1
362.388
24
2
C1=CC(C2=NC3=CC=CC=C3O2)=C2C=CC=CC2=C1C1=NC2=CC=CC=C2O1
4.000043
Benzoxazole, 2,2'-(1,4-naphthalenediyl)bis-
C1=CC(C=CC2C=CC(=CC=2)C2=NC3C=CC=CC=3O2)=CC=C1C1=NC2=CC=CC=C2O1
4,775
3
1
1
414.464
28
2
C1=CC(C=CC2C=CC(=CC=2)C2=NC3C=CC=CC=3O2)=CC=C1C1=NC2=CC=CC=C2O1
3.678973
2,2'-(Vinylenedi-4-phenylene)bis(benzoxazole)
C1=CC2C=CC=C3C=CC4=CC=CC1=C4C=23
2,700
4
1
0
202.256
16
0
C1=CC2C=CC=C3C=CC4=CC=CC1=C4C=23
3.431364
Pyrene
C1=CC=C(O1)C1NC2=CC=CC=C2N=1
638
4
2
0
184.198
11
1
C1=CC=C(O1)C1NC2=CC=CC=C2N=1
2.804821
Fuberidazole
C1=CC=C2C3=C(C=CC=C31)C1C=CC=CC=12
3,500
4
1
0
202.256
16
0
C1=CC=C2C3=C(C=CC=C31)C1C=CC=CC=12
3.544068
Fluoranthene
C1=CC=C2C=CC=CC2=C1NC1C=CC=CC=1
2,002
4
1
0
219.287
16
0
C1=CC=C2C=CC=CC2=C1NC1C=CC=CC=1
3.301464
N-Phenyl-1-naphthylamine
C1=CC=C2C=CC=CC=C21
4,000
2
2
0
128.174
10
0
C1=CC=C2C=CC=CC=C21
3.60206
Azulene
C1=CC=CC1=C(C1C=CC=CC=1)C1C=CC=CC=1
3,500
4
1
0
230.31
18
0
C1=CC=CC1=C(C1C=CC=CC=1)C1C=CC=CC=1
3.544068
6,6'-Diphenylfulvene
C1=CC=CC2=C3NC(N=C4N=C(N=C5NC(=NC6=NC(=N3)C3=CC=CC=C36)C3=CC=CC=C35)C3=CC=CC=C34)=C21
3,500
1
1
2
514.552
32
0
C1=CC=CC2=C3NC(N=C4N=C(N=C5NC(=NC6=NC(=N3)C3=CC=CC=C36)C3=CC=CC=C35)C3=CC=CC=C34)=C21
3.544068
Cobalt, [29H,31H-phthalocyaninato(2-)-.kappa.N29,.kappa.N30,.kappa.N31,.kappa.N32]-, (SP-4-1)-
C1=CC=CC2=CC=CC=C21
2,350
2
2
0
128.174
10
0
C1=CC=CC2=CC=CC=C21
3.371068
Naphthalene
C1=CC=CC2=NNN=C21
1,150
1
2
0
119.127
6
0
C1=CC=CC2=NNN=C21
3.060698
1H-Benzotriazole, sodium salt
C1=CC=CC2C3=NC4NC(N=C5N=C(N=C6NC(=NC(=N3)C=21)C1C=CC=CC=16)C1C=CC=CC=15)=C1C=CC=CC1=4
7,500
1
1
2
514.552
32
0
C1=CC=CC2C3=NC4NC(N=C5N=C(N=C6NC(=NC(=N3)C=21)C1C=CC=CC=16)C1C=CC=CC=15)=C1C=CC=CC1=4
3.875061
Phthalocyanine mixture, undefined
C1=CC=CC2NC3=CC=CC=C3C=21
7,500
4
2
0
167.211
12
0
C1=CC=CC2NC3=CC=CC=C3C=21
3.875061
Carbazole
C1=CC=CC2NC3=CC=CC=C3SC=21
4,094
4
1
0
199.278
12
0
C1=CC=CC2NC3=CC=CC=C3SC=21
3.612148
Phenothiazine
C1=CC=CC2NC=CC=21
1,000
1
2
0
117.151
8
0
C1=CC=CC2NC=CC=21
3
Indole
C1=CC=CC2NN=NC=21
570
1
2
0
119.127
6
0
C1=CC=CC2NN=NC=21
2.755875
Ethanol, 2,2'-iminobis-, compd. with 1H-benzotriazole (1:1)
C1=CC=CC2OC(=NC=21)C1=CC=C(S1)C1=NC2=CC=CC=C2O1
10,001
4
2
1
318.357
18
2
C1=CC=CC2OC(=NC=21)C1=CC=C(S1)C1=NC2=CC=CC=C2O1
4.000043
2,2'-Thiophene-2,5-diylbis(benzoxazole)
C1=CC=CC2OC3=CC=CC=C3OC=21
1,220
4
1
0
184.194
12
2
C1=CC=CC2OC3=CC=CC=C3OC=21
3.08636
Dibenzo-p-dioxin
C1=CC=CC2SC(=NC=21)SSC1=NC2C=CC=CC=2S1
9,970
3
2
1
332.5
14
0
C1=CC=CC2SC(=NC=21)SSC1=NC2C=CC=CC=2S1
3.998695
2,2'-Dithiobisbenzothiazole
C1=CC=CC=C1C1=CC=CC=C1C1C=CC=CC=1
1,900
4
1
1
230.31
18
0
C1=CC=CC=C1C1=CC=CC=C1C1C=CC=CC=1
3.278754
o-Terphenyl
C1=CC=CC=C1C1=NC2=CC=CC=C2O1
3,000
4
2
0
195.221
13
1
C1=CC=CC=C1C1=NC2=CC=CC=C2O1
3.477121
Benzoxazole, 2-phenyl-
C1=CC=CC=C1C1C=CC=CC=1
2,402.5
3
2
0
154.212
12
0
C1=CC=CC=C1C1C=CC=CC=1
3.380663
Biphenyl
C1=CC=CC=C1C1NC=CN=1
1,000
2
2
0
144.177
9
0
C1=CC=CC=C1C1NC=CN=1
3
1H-Imidazole, 2-phenyl-
C1=CC=CC=C1C1NN=NN=1
1,901
1
2
0
146.153
7
0
C1=CC=CC=C1C1NN=NN=1
3.278982
5-Phenyl-1H-tetrazole
C1=CC=CC=C1N(C1C=CC=CC=1)C1C=CC=CC=1
4,000
4
1
1
245.325
18
0
C1=CC=CC=C1N(C1C=CC=CC=1)C1C=CC=CC=1
3.60206
Triphenylamine
C1=CC=CC=C1N=NC1C=CC=CC=1
1,000
4
1
0
182.226
12
0
C1=CC=CC=C1N=NC1C=CC=CC=1
3
Azobenzene
C1=CC=CC=C1NC1C=CC=CC=1
1,560
4
2
0
169.227
12
0
C1=CC=CC=C1NC1C=CC=CC=1
3.193125
Benzenamine, N-phenyl-, sulfate (1:1)
C1=CC=CC=C1OC1C=CC=CC=1
2,835
4
2
0
170.211
12
1
C1=CC=CC=C1OC1C=CC=CC=1
3.452553
Diphenyl oxide
C1=CC=CC=C1OP(OC1C=CC=CC=1)OC1C=CC=CC=1
1,022
4
2
1
310.289
18
3
C1=CC=CC=C1OP(OC1C=CC=CC=1)OC1C=CC=CC=1
3.009451
Triphenyl phosphite
C1=CC=CC=C1P(C1C=CC=CC=1)C1C=CC=CC=1
700
4
3
0
262.292
18
0
C1=CC=CC=C1P(C1C=CC=CC=1)C1C=CC=CC=1
2.845098
Triphenylphosphine
C1=CC=CC=C1[B-](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1
288
4
3
0
319.236
24
0
C1=CC=CC=C1[B-](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1
2.459392
Borate(1-), tetraphenyl-, lithium (1:1)
C1=CC=CC=C1[I+]C1C=CC=CC=1
510
4
3
0
281.116
12
0
C1=CC=CC=C1[I+]C1C=CC=CC=1
2.70757
Iodonium, diphenyl-, hexafluorophosphate(1-) (1:1)
C1=CC=CC=C1[Se]C1C=CC=CC=1
360
4
2
0
233.172
12
0
C1=CC=CC=C1[Se]C1C=CC=CC=1
2.556303
Diphenyl selenide
C1=CC=CC=C1[Si]1(O[Si](O[Si](O[Si](O1)(C1C=CC=CC=1)C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)C1C=CC=CC=1
4,070
1
0
2
793.188
48
4
C1=CC=CC=C1[Si]1(O[Si](O[Si](O[Si](O1)(C1C=CC=CC=1)C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)C1C=CC=CC=1
3.609594
Octaphenylcyclotetrasiloxane
C1=CC=CC=N1
1,049.466667
1
2
0
79.102
5
0
C1=CC=CC=N1
3.020969
Hydrogen tribromide, compd. with pyridine (1:1)
C1=CC=CS1
1,400
1
2
0
84.143
4
0
C1=CC=CS1
3.146128
Thiophene
C1=CC=NC2C=CC=CC=21
395.5
2
2
0
129.162
9
0
C1=CC=NC2C=CC=CC=21
2.597146
Quinoline sulfate
C1=CC=NN1
1,157
1
2
0
68.079
3
0
C1=CC=NN1
3.063333
Pyrazole
C1=CN=CC=C1C1C=CN=CC=1
172
3
2
0
156.188
10
0
C1=CN=CC=C1C1C=CN=CC=1
2.235528
4,4'-Bipyridine
C1=NC(=CS1)C1NC2=CC=CC=C2N=1
3,600
4
2
0
201.254
10
0
C1=NC(=CS1)C1NC2=CC=CC=C2N=1
3.556303
null
C1=NC(=CS1)C1NC2C=CC=CC=2N=1
2,845
4
2
0
201.254
10
0
C1=NC(=CS1)C1NC2C=CC=CC=2N=1
3.454082
Thiabendazole hypophosphite
C1=NC2=CC=CC=C2S1
375
1
2
0
135.191
7
0
C1=NC2=CC=CC=C2S1
2.574031
Benzothiazole
C1=NC2C=CC=CC=2OC2C=CC=CC=21
563
4
1
0
195.221
13
1
C1=NC2C=CC=CC=2OC2C=CC=CC=21
2.750508
Dibenz[b,f][1,4]oxazepine
C1=NC=CC2C=CC=CC=21
360
2
2
0
129.162
9
0
C1=NC=CC2C=CC=CC=21
2.556303
Isoquinoline
C1=NC=CN1C(C1C=CC=CC=1)C1C=CC(=CC=1)C1C=CC=CC=1
1,463
4
2
1
310.4
22
0
C1=NC=CN1C(C1C=CC=CC=1)C1C=CC(=CC=1)C1C=CC=CC=1
3.165244
Bifonazole
C1=NN=C(O1)C1C=CC=CC=1
440
1
2
0
146.149
8
1
C1=NN=C(O1)C1C=CC=CC=1
2.643453
1,3,4-Oxadiazole, 2-phenyl-
C1=NNC=N1
1,449.5
1
2
0
69.067
2
0
C1=NNC=N1
3.161218
1,2,4-Triazole, sodium salt
C1C(=CC=C2C=CC=CC2=1)NC1C=CC=CC=1
8,730
4
1
0
219.287
16
0
C1C(=CC=C2C=CC=CC2=1)NC1C=CC=CC=1
3.941014
N-Phenyl-2-naphthylamine
C1C(=CC=CC=1C1C=CC=CC=1)C1C=CC=CC=1
2,400
4
1
1
230.31
18
0
C1C(=CC=CC=1C1C=CC=CC=1)C1C=CC=CC=1
3.380211
1,1':3',1''-Terphenyl
C1C(C2NCCN=2)C1(C1C=CC=CC=1)C1C=CC=CC=1
359
4
3
0
262.356
18
0
C1C(C2NCCN=2)C1(C1C=CC=CC=1)C1C=CC=CC=1
2.555094
Cifenline
C1C(N=C2SCCN21)C1C=CC=CC=1
180
4
2
0
204.298
11
0
C1C(N=C2SCCN21)C1C=CC=CC=1
2.255273
Levamisole hydrochloride
C1C2=CC=CC=C2NC2=NCCN21
900
4
2
0
173.219
10
0
C1C2=CC=CC=C2NC2=NCCN21
2.954243
Imidazo(2,1-b)quinazoline, 1,2,3,5-tetrahydro-, monohydrochloride
C1C2=CC=CC=C2NC2C=CC=CC=21
2,140
4
2
0
181.238
13
0
C1C2=CC=CC=C2NC2C=CC=CC=21
3.330414
Acridine, 9,10-dihydro-
C1C2C(C3OC31)C1CC2C2OC12
210
4
2
0
164.204
10
2
C1C2C(C3OC31)C1CC2C2OC12
2.322219
Dicyclopentadiene dioxide
C1C2C=CC1C=C2
3,500
1
2
0
92.141
7
0
C1C2C=CC1C=C2
3.544068
2,5-Norbornadiene
C1C2CC(C3CCCC23)C21CCCO2
5,625
4
2
0
192.302
13
1
C1C2CC(C3CCCC23)C21CCCO2
3.750123
Decahydrospiro[furan-2(3H),5'-[4,7]methano[5H]indene]
C1C2CC(CC3CCCCN31)N1CCCCC12
960
4
2
0
234.387
15
0
C1C2CC(CC3CCCCN31)N1CCCCC12
2.982271
Sparteine
C1C2CC3CC1CC(C2)C3
10,000
3
2
0
136.238
10
0
C1C2CC3CC1CC(C2)C3
4
Adamantane
C1C2CCC1C1CCCC21
10,001
3
2
0
136.238
10
0
C1C2CCC1C1CCCC21
4.000043
Octahydro-exo-4,7-methano-1H-indene
C1C2CCC1C=C2
10,001
1
2
0
94.157
7
0
C1C2CCC1C=C2
4.000043
Norbornylene
C1C2COCOC2C2=CC=CC=C21
3,500
4
2
0
176.215
11
2
C1C2COCOC2C2=CC=CC=C21
3.544068
4,4a,5,9b-Tetrahydroindeno(1,2-d)-1,3-dioxin
C1C2OC2CCC1C1CO1
2,465
2
2
0
140.182
8
2
C1C2OC2CCC1C1CO1
3.391817
4-Vinyl-1-cyclohexene dioxide
C1C=CC2C1C1CC2CC1
670
3
2
0
134.222
10
0
C1C=CC2C1C1CC2CC1
2.826075
4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-
C1C=CC2C3CC(C=C3)C21
477
3
2
0
132.206
10
0
C1C=CC2C3CC(C=C3)C21
2.678518
Dicyclopentadiene
C1C=CC=C1
113
1
2
0
66.103
5
0
C1C=CC=C1
2.053078
1,3-Cyclopentadiene
C1C=CC=CC=1
4,130
1
2
0
78.114
6
0
C1C=CC=CC=1
3.61595
Lithium, phenyl-
C1C=CC=CC=C1
57
1
2
0
92.141
7
0
C1C=CC=CC=C1
1.755875
1,3,5-Cycloheptatriene
C1C=CC=NC=1C1=CC=CC=N1
178
3
2
0
156.188
10
0
C1C=CC=NC=1C1=CC=CC=N1
2.25042
2,2'-Bipyridine, phosphate (1:1)
C1C=CCCC1C1=CC=C(C=C1)C1CCCC=C1
10,001
4
1
1
238.374
18
0
C1C=CCCC1C1=CC=C(C=C1)C1CCCC=C1
4.000043
Terphenyl, hydrogenated
C1C=CCCC1C1C=CC=CC=1
3,500
3
1
0
158.244
12
0
C1C=CCCC1C1C=CC=CC=1
3.544068
4-Phenyl-1-cyclohexene
C1C=CCCC1C1OCC2(CC=CCC2)CO1
5,190
4
2
0
234.339
15
2
C1C=CCCC1C1OCC2(CC=CCC2)CO1
3.715167
2,4-Dioxaspiro[5.5]undec-8-ene, 3-(3-cyclohexen-1-yl)-
C1CC2=CC=CC=C2NC2=CC=CC=C21
7,500
4
1
0
195.265
14
0
C1CC2=CC=CC=C2NC2=CC=CC=C21
3.875061
10,11-Dihydro-5H-dibenz[b,f]azepine
C1CC2C=CC(CCC3C=CC1=CC=3)=CC=2
4,625
4
1
0
208.304
16
0
C1CC2C=CC(CCC3C=CC1=CC=3)=CC=2
3.665112
Tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaene
C1CC=CCCC=C1
1,900
2
2
0
108.184
8
0
C1CC=CCCC=C1
3.278754
1,5-Cyclooctadiene
C1CC=CCCC=CCCC=C1
3,220
4
1
0
162.276
12
0
C1CC=CCCC=CCCC=C1
3.507856
1,5,9-Cyclododecatriene
C1CCC(C2C=CC=CC=21)C1NCCN=1
785
4
2
0
200.285
13
0
C1CCC(C2C=CC=CC=21)C1NCCN=1
2.89487
Tetrahydrozoline
C1CCC=C1
1,656
1
2
0
68.119
5
0
C1CCC=C1
3.21906
Cyclopentene
C1CCCC1
9,138
1
2
0
70.135
5
0
C1CCCC1
3.960851
Cyclopentane
C1CCCC2C=CC=CC=21
2,860
3
2
0
132.206
10
0
C1CCCC2C=CC=CC=21
3.456366
Tetralin
C1CCCC2CCCCC21
4,177
3
2
0
138.254
10
0
C1CCCC2CCCCC21
3.620864
Decalin
C1CCCC2NC3=CC=CC=C3C=21
2,650
4
2
0
171.243
12
0
C1CCCC2NC3=CC=CC=C3C=21
3.423246
1,2,3,4-Tetrahydrocarbazole
C1CCCC2NN=NC=21
2,100
1
2
0
123.159
6
0
C1CCCC2NN=NC=21
3.322219
1H-Benzotriazole, 4,5,6,7-tetrahydro-
C1CCCC=C1
1,722.75
1
2
0
82.146
6
0
C1CCCC=C1
3.236222
Cyclohexene
C1CCCCC1
9,790
1
2
0
84.162
6
0
C1CCCCC1
3.990783
Cyclohexane
C1CCCCC1C1C=CC=CC=1
2,751
4
1
0
160.26
12
0
C1CCCCC1C1C=CC=CC=1
3.439491
Cyclohexylbenzene
C1CCCCC1N(SC1=NC2C=CC=CC=2S1)C1CCCCC1
6,000
3
2
1
346.565
19
0
C1CCCCC1N(SC1=NC2C=CC=CC=2S1)C1CCCCC1
3.778151
N,N-Dicyclohexyl-2-benzothiazolesulfenamide
C1CCCCC1N=C=NC1CCCCC1
400
4
1
0
206.333
13
0
C1CCCCC1N=C=NC1CCCCC1
2.60206
Dicyclohexylcarbodiimide
C1CCCCC1N=CC1C=CC=CC=1
3,080
4
2
0
187.286
13
0
C1CCCCC1N=CC1C=CC=CC=1
3.488551
Cyclohexanamine, N-(phenylmethylene)-
C1CCCCC1NC1C=CC(=CC=1)NC1C=CC=CC=1
3,500
4
2
1
266.388
18
0
C1CCCCC1NC1C=CC(=CC=1)NC1C=CC=CC=1
3.544068
N-Cyclohexyl-N'-phenyl-4-phenylenediamine
C1CCCCC1NC1CCCCC1
605.5
4
2
0
181.323
12
0
C1CCCCC1NC1CCCCC1
2.782114
Dicyclohexylamine
C1CCCCC1NSC1=NC2C=CC=CC=2S1
5,300
4
2
0
264.419
13
0
C1CCCCC1NSC1=NC2C=CC=CC=2S1
3.724276
N-Cyclohexyl-2-benzothiazolesulfenamide
C1CCCCC1P(C1CCCCC1)C1C=CC=CC=1
820
4
2
1
274.388
18
0
C1CCCCC1P(C1CCCCC1)C1C=CC=CC=1
2.913814
Phosphine, dicyclohexylphenyl-
C1CCCCCCCCCCC1
8,438
4
1
0
168.324
12
0
C1CCCCCCCCCCC1
3.92624
Cyclododecane
C1CCCCCN1
20.7
2
2
0
99.177
6
0
C1CCCCCN1
1.31597
Hexamethyleneimine