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
|
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