compound_id
string | SMILES
string | toxicity_SR-HSE
int64 | split
string | SMILES_ORIGINAL
string | IMAGE
image | SELFIES
string | InChIKey
string | IUPAC
string | template_original
string | template
string |
|---|---|---|---|---|---|---|---|---|---|---|
TOX3021
|
CCOc1ccc2nc(S(N)(=O)=O)sc2c1
| 0
|
train
|
CCOc1ccc2nc(S(N)(=O)=O)sc2c1
|
[C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][Ring1][=Branch2][=C][Ring1][=N]
|
OUZWUKMCLIBBOG-UHFFFAOYSA-N
|
6-ethoxy-1,3-benzothiazole-2-sulfonamide
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CCOc1ccc2nc(S(N)(=O)=O)sc2c1 is not toxic in the SR-HSE assay.
|
|
TOX3024
|
CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
| 0
|
train
|
CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
|
[C][C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Ring2][Ring1][C][C]
|
AOXRBFRFYPMWLR-XGXHKTLJSA-N
|
(8R,9S,10R,13S,14S,17S)-17-ethyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C is not toxic in the SR-Heat shock response assay.
|
|
TOX20800
|
CC(O)(P(=O)(O)O)P(=O)(O)O
| 0
|
train
|
CC(O)(P(=O)(O)O)P(=O)(O)O
|
[C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
|
DBVJJBKOTRCVKF-UHFFFAOYSA-N
|
(1-hydroxy-1-phosphonoethyl)phosphonicacid
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CC(O)(P(=O)(O)O)P(=O)(O)O is not toxic in the Heat shock response assay.
|
|
TOX5110
|
CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C
| 0
|
train
|
CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C
|
[C][C][Branch1][C][C][Branch1][C][C][O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][O][C][Branch1][C][C][Branch1][C][C][C]
|
DMWVYCCGCQPJEA-UHFFFAOYSA-N
|
2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C is not toxic in the Heat shock response assay.
|
|
TOX22517
|
CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2]
| 0
|
train
|
CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2]
|
[C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1].[C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1].[Zn+2]
|
CHJMFFKHPHCQIJ-UHFFFAOYSA-L
|
zinc;octanoate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2] is not toxic in the SR-HSE assay.
|
|
TOX6612
|
CC(C)COC(=O)C(C)C
| 0
|
train
|
CC(C)COC(=O)C(C)C
|
[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C]
|
RXGUIWHIADMCFC-UHFFFAOYSA-N
|
2-methylpropyl2-methylpropanoate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CC(C)COC(=O)C(C)C is not toxic in the Heat shock response assay.
|
|
TOX6615
|
C=C(C)C(=O)OCCOC(=O)C(=C)C
| 0
|
train
|
C=C(C)C(=O)OCCOC(=O)C(=C)C
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C]
|
STVZJERGLQHEKB-UHFFFAOYSA-N
|
2-(2-methylprop-2-enoyloxy)ethyl2-methylprop-2-enoate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES C=C(C)C(=O)OCCOC(=O)C(=C)C is not toxic in the SR-Heat shock response assay.
|
|
TOX15748
|
Cl/C=C\C[N+]12CN3CN(CN(C3)C1)C2
| 0
|
train
|
Cl/C=C\C[N+]12CN3CN(CN(C3)C1)C2
|
[Cl][/C][=C][\C][N+1][C][N][C][N][Branch1][O][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]
|
LDLCEGCJYSDJLX-UPHRSURJSA-N
|
1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES Cl/C=C\C[N+]12CN3CN(CN(C3)C1)C2 is not toxic in the Heat shock response assay.
|
|
TOX1883
|
C#CCO
| 0
|
train
|
C#CCO
|
[C][#C][C][O]
|
TVDSBUOJIPERQY-UHFFFAOYSA-N
|
prop-2-yn-1-ol
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of C#CCO is not toxic in the Heat shock response assay.
|
|
TOX1885
|
CC(O)CC(C)(C)O
| 0
|
train
|
CC(O)CC(C)(C)O
|
[C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][O]
|
SVTBMSDMJJWYQN-UHFFFAOYSA-N
|
2-methylpentane-2,4-diol
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CC(O)CC(C)(C)O is not toxic in the Heat shock response assay.
|
|
TOX1889
|
CC(=O)CC(C)C
| 0
|
train
|
CC(=O)CC(C)C
|
[C][C][=Branch1][C][=O][C][C][Branch1][C][C][C]
|
NTIZESTWPVYFNL-UHFFFAOYSA-N
|
4-methylpentan-2-one
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CC(=O)CC(C)C is not toxic in the Heat shock response assay.
|
|
TOX1888
|
CCCC(C)=O
| 0
|
train
|
CCCC(C)=O
|
[C][C][C][C][Branch1][C][C][=O]
|
XNLICIUVMPYHGG-UHFFFAOYSA-N
|
pentan-2-one
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCCC(C)=O is not toxic in the SR-HSE assay.
|
|
TOX4465
|
Nc1nc2ccccc2[nH]1
| 0
|
train
|
Nc1nc2ccccc2[nH]1
|
[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
|
JWYUFVNJZUSCSM-UHFFFAOYSA-N
|
1H-benzimidazol-2-amine
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of Nc1nc2ccccc2[nH]1 is not toxic in the Heat shock response assay.
|
|
TOX161
|
c1ccc(-c2ccccc2)cc1
| 0
|
train
|
c1ccc(-c2ccccc2)cc1
|
[C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N]
|
ZUOUZKKEUPVFJK-UHFFFAOYSA-N
|
1,1'-biphenyl
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES c1ccc(-c2ccccc2)cc1 is not toxic in the SR-Heat shock response assay.
|
|
TOX22188
|
CCCCNC(=O)NCCCC
| 0
|
train
|
CCCCNC(=O)NCCCC
|
[C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C]
|
AQSQFWLMFCKKMG-UHFFFAOYSA-N
|
1,3-dibutylurea
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCCCNC(=O)NCCCC is not toxic in the SR-Heat shock response assay.
|
|
TOX7875
|
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
| 1
|
train
|
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
|
[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O]
|
UPWGQKDVAURUGE-KTKRTIGZSA-N
|
1,3-dihydroxypropan-2-yl(Z)-octadec-9-enoate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO is toxic in the Heat shock response assay.
|
|
TOX27698
|
CC/C=C\CCCCO
| 0
|
train
|
CC/C=C\CCCCO
|
[C][C][/C][=C][\C][C][C][C][O]
|
VDHRTASWKDTLER-ARJAWSKDSA-N
|
(Z)-oct-5-en-1-ol
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CC/C=C\CCCCO is not toxic in the Heat shock response assay.
|
|
TOX24280
|
C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
| 0
|
train
|
C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
|
[C][=C][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2]
|
LOUPRKONTZGTKE-VOMFEXJBSA-N
|
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 is not toxic in the Heat shock response assay.
|
|
TOX10138
|
CC(=O)CCC(C)=O
| 0
|
train
|
CC(=O)CCC(C)=O
|
[C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=O]
|
OJVAMHKKJGICOG-UHFFFAOYSA-N
|
hexane-2,5-dione
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CC(=O)CCC(C)=O is not toxic in the SR-HSE assay.
|
|
TOX21726
|
O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1
| 0
|
train
|
O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1
|
[O][=C][Branch2][=Branch1][Ring2][N][C][=C][C][=C][C][Branch1][C][O][=C][Branch2][Ring2][Ring1][N][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Ring2][Ring1][#C][=C][Ring2][Ring2][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
IGXZMQCLUNTWCC-UHFFFAOYSA-L
|
7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1 is not toxic in the SR-Heat shock response assay.
|
|
TOX24000
|
CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
| 0
|
train
|
CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
|
[C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1]
|
RLJFTICUTYVZDG-UHFFFAOYSA-N
|
1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2 is not toxic in the Heat shock response assay.
|
|
TOX27072
|
CC1=CC(O)CC(C)(C)C1
| 0
|
train
|
CC1=CC(O)CC(C)(C)C1
|
[C][C][=C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2]
|
LDRWAWZXDDBHTG-UHFFFAOYSA-N
|
3,5,5-trimethylcyclohex-2-en-1-ol
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CC1=CC(O)CC(C)(C)C1 is not toxic in the Heat shock response assay.
|
|
TOX27078
|
C=C(C)[C@@H]1CC=C(C)CC1
| 0
|
train
|
C=C(C)[C@@H]1CC=C(C)CC1
|
[C][=C][Branch1][C][C][C@@H1][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1]
|
XMGQYMWWDOXHJM-SNVBAGLBSA-N
|
(4S)-1-methyl-4-prop-1-en-2-ylcyclohexene
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of C=C(C)[C@@H]1CC=C(C)CC1 is not toxic in the Heat shock response assay.
|
|
TOX19719
|
O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2]
| 0
|
train
|
O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2]
|
[O][=N+1][Branch1][C][O-1][O-1].[O][=N+1][Branch1][C][O-1][O-1].[Ca+2]
|
ZCCIPPOKBCJFDN-UHFFFAOYSA-N
|
calcium;dinitrate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2] is not toxic in the Heat shock response assay.
|
|
TOX24911
|
CC(C)CCCCCOC(=O)CCS
| 0
|
train
|
CC(C)CCCCCOC(=O)CCS
|
[C][C][Branch1][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][S]
|
ZHUWXKIPGGZNJW-UHFFFAOYSA-N
|
6-methylheptyl 3-sulfanylpropanoate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CC(C)CCCCCOC(=O)CCS is not toxic in the Heat shock response assay.
|
|
TOX24919
|
CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
| 0
|
train
|
CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
|
[C][C][C][Branch1][#Branch2][C][O][C][=Branch1][C][=O][C][C][S][Branch1][#Branch2][C][O][C][=Branch1][C][=O][C][C][S][C][O][C][=Branch1][C][=O][C][C][S]
|
IMQFZQVZKBIPCQ-UHFFFAOYSA-N
|
2,2-bis(3-sulfanylpropanoyloxymethyl)butyl 3-sulfanylpropanoate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS is not toxic in the Heat shock response assay.
|
|
TOX9739
|
F[B-](F)(F)F.[H+]
| 0
|
train
|
F[B-](F)(F)F.[H+]
|
[F][B-1][Branch1][C][F][Branch1][C][F][F].[H+1]
|
ODGCEQLVLXJUCC-UHFFFAOYSA-O
|
hydron;tetrafluoroborate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES F[B-](F)(F)F.[H+] is not toxic in the SR-Heat shock response assay.
|
|
TOX6050
|
C(=C/c1ccccc1)\c1ccccc1
| 0
|
train
|
C(=C/c1ccccc1)\c1ccccc1
|
[C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1]
|
PJANXHGTPQOBST-VAWYXSNFSA-N
|
[(E)-2-phenylethenyl]benzene
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of C(=C/c1ccccc1)\c1ccccc1 is not toxic in the SR-HSE assay.
|
|
TOX2968
|
Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
| 0
|
train
|
Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
|
[C][N][C][=Branch1][C][=O][C][=C][Branch1][=C][N][=C][N][Ring1][Branch1][C][C][O][C][C][O][Ring1][Branch1][N][Branch1][C][C][C][Ring1][P][=O]
|
HWXIGFIVGWUZAO-UHFFFAOYSA-N
|
7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O is not toxic in the Heat shock response assay.
|
|
TOX2611
|
COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
| 0
|
train
|
COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P]
|
XRCFXMGQEVUZFC-UHFFFAOYSA-N
|
2-(4-methoxyphenyl)indene-1,3-dione
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES COc1ccc(C2C(=O)c3ccccc3C2=O)cc1 is not toxic in the SR-Heat shock response assay.
|
|
TOX27158
|
CCCCCC(C)O
| 0
|
train
|
CCCCCC(C)O
|
[C][C][C][C][C][C][Branch1][C][C][O]
|
CETWDUZRCINIHU-UHFFFAOYSA-N
|
heptan-2-ol
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCCCCC(C)O is not toxic in the SR-Heat shock response assay.
|
|
TOX9559
|
O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO
| 0
|
train
|
O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO
|
[O][=C][C][Branch1][=N][N][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][O][N][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][Ring1][S][C][O]
|
SOROIESOUPGGFO-UHFFFAOYSA-N
|
1-[1,3-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1,3-bis(hydroxymethyl)urea
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO is not toxic in the SR-Heat shock response assay.
|
|
TOX25750
|
CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
| 0
|
train
|
CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
|
[C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2]
|
NNAIYOXJNVGUOM-UHFFFAOYSA-N
|
4-[4,4-bis(4-fluorophenyl)butyl]-N-ethylpiperazine-1-carboxamide
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 is not toxic in the SR-Heat shock response assay.
|
|
TOX14836
|
[I-].[K+]
| 0
|
train
|
[I-].[K+]
|
[I-1].[K+1]
|
NLKNQRATVPKPDG-UHFFFAOYSA-M
|
potassium;iodide
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of [I-].[K+] is not toxic in the Heat shock response assay.
|
|
TOX5391
|
C/C=C/C=C/C=O
| 0
|
train
|
C/C=C/C=C/C=O
|
[C][/C][=C][/C][=C][/C][=O]
|
BATOPAZDIZEVQF-MQQKCMAXSA-N
|
(2E,4E)-hexa-2,4-dienal
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of C/C=C/C=C/C=O is not toxic in the Heat shock response assay.
|
|
TOX5395
|
C[Si](C)(C)N[Si](C)(C)C
| 0
|
train
|
C[Si](C)(C)N[Si](C)(C)C
|
[C][Si][Branch1][C][C][Branch1][C][C][N][Si][Branch1][C][C][Branch1][C][C][C]
|
FFUAGWLWBBFQJT-UHFFFAOYSA-N
|
[dimethyl-(trimethylsilylamino)silyl]methane
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES C[Si](C)(C)N[Si](C)(C)C is not toxic in the SR-Heat shock response assay.
|
|
TOX12372
|
CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1
| 0
|
train
|
CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1
|
[C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][Cl][O][Ring2][Ring1][#Branch2]
|
BQYJATMQXGBDHF-UHFFFAOYSA-N
|
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1 is not toxic in the Heat shock response assay.
|
|
TOX25531
|
CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
| 0
|
train
|
CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
|
[C][C][N][C@H1][C][N][Branch1][=Branch1][C][C][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring2][Ring1][Ring2]
|
HCRKCZRJWPKOAR-JTQLQIEISA-N
|
(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 is not toxic in the SR-HSE assay.
|
|
TOX25534
|
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
| 0
|
train
|
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
|
[C][C][Branch1][C][C][O][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@][Ring2][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=C]
|
XSFJVAJPIHIPKU-XWCQMRHXSA-N
|
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 is not toxic in the Heat shock response assay.
|
|
TOX12379
|
CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C
| 0
|
train
|
CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C
|
[C][S][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][#Branch1][C][=Branch1][C][=O][S][C][=C][Ring1][P][C][C][Branch1][C][C][C]
|
YUBJPYNSGLJZPQ-UHFFFAOYSA-N
|
3-S,5-S-dimethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C is not toxic in the SR-HSE assay.
|
|
TOX28632
|
O=C(O)/C=C(\CC(=O)O)C(=O)O
| 0
|
train
|
O=C(O)/C=C(\CC(=O)O)C(=O)O
|
[O][=C][Branch1][C][O][/C][=C][Branch1][#Branch1][\C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
|
GTZCVFVGUGFEME-HNQUOIGGSA-N
|
(E)-prop-1-ene-1,2,3-tricarboxylicacid
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of O=C(O)/C=C(\CC(=O)O)C(=O)O is not toxic in the Heat shock response assay.
|
|
TOX28630
|
O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO
| 0
|
train
|
O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO
|
[O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
|
BJHIKXHVCXFQLS-OTWZMJIISA-N
|
(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO is not toxic in the SR-HSE assay.
|
|
TOX3568
|
CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12
| 0
|
train
|
CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12
|
[C][N][Branch1][C][C][C@@H1][C][Branch1][C][O][=C][Branch1][=C][C][=Branch1][C][=O][N][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C@@][Branch1][C][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][=C][C][C@@H1][Ring2][Ring2][Ring1][Ring2][Ring1][Ring2]
|
HMEYVGGHISAPJR-VQCPGFMQSA-N
|
(4S,4aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12 is not toxic in the SR-HSE assay.
|
|
TOX7019
|
CCCCCCCCCCCCCC(=O)OC
| 0
|
train
|
CCCCCCCCCCCCCC(=O)OC
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
|
ZAZKJZBWRNNLDS-UHFFFAOYSA-N
|
methyl tetradecanoate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CCCCCCCCCCCCCC(=O)OC is not toxic in the SR-Heat shock response assay.
|
|
TOX26715
|
Nc1ccncc1N
| 0
|
train
|
Nc1ccncc1N
|
[N][C][=C][C][=N][C][=C][Ring1][=Branch1][N]
|
OYTKINVCDFNREN-UHFFFAOYSA-N
|
pyridine-3,4-diamine
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES Nc1ccncc1N is not toxic in the SR-HSE assay.
|
|
TOX7014
|
CCCCCCC(C)O
| 0
|
train
|
CCCCCCC(C)O
|
[C][C][C][C][C][C][C][Branch1][C][C][O]
|
SJWFXCIHNDVPSH-UHFFFAOYSA-N
|
octan-2-ol
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CCCCCCC(C)O is not toxic in the Heat shock response assay.
|
|
TOX27088
|
CC1=C(CC=O)C(C)(C)CCC1
| 0
|
train
|
CC1=C(CC=O)C(C)(C)CCC1
|
[C][C][=C][Branch1][Ring2][C][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O]
|
VHTFHZGAMYUZEP-UHFFFAOYSA-N
|
2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CC1=C(CC=O)C(C)(C)CCC1 is not toxic in the SR-HSE assay.
|
|
TOX4280
|
CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
| 0
|
train
|
CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
|
[C][C][C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1]
|
STJLVHWMYQXCPB-UHFFFAOYSA-N
|
1-[[2-(4,6-dichlorocyclohexa-1,3,5-trien-1-yl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 is not toxic in the Heat shock response assay.
|
|
TOX4931
|
CCCCCNCCCCC
| 0
|
train
|
CCCCCNCCCCC
|
[C][C][C][C][C][N][C][C][C][C][C]
|
JACMPVXHEARCBO-UHFFFAOYSA-N
|
N-pentylpentan-1-amine
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCCCCNCCCCC is not toxic in the SR-Heat shock response assay.
|
|
TOX4284
|
COCC(C)O
| 0
|
train
|
COCC(C)O
|
[C][O][C][C][Branch1][C][C][O]
|
ARXJGSRGQADJSQ-UHFFFAOYSA-N
|
1-methoxypropan-2-ol
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES COCC(C)O is not toxic in the SR-Heat shock response assay.
|
|
TOX4937
|
c1ccc2c(c1)Oc1ccccc1S2
| 0
|
train
|
c1ccc2c(c1)Oc1ccccc1S2
|
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O]
|
GJSGGHOYGKMUPT-UHFFFAOYSA-N
|
phenoxathiine
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES c1ccc2c(c1)Oc1ccccc1S2 is not toxic in the SR-Heat shock response assay.
|
|
TOX4286
|
CC1CN1
| 0
|
train
|
CC1CN1
|
[C][C][C][N][Ring1][Ring1]
|
OZDGMOYKSFPLSE-UHFFFAOYSA-N
|
2-methylaziridine
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CC1CN1 is not toxic in the SR-Heat shock response assay.
|
|
TOX25914
|
NCC(=O)CCC(=O)O
| 0
|
train
|
NCC(=O)CCC(=O)O
|
[N][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
|
ZGXJTSGNIOSYLO-UHFFFAOYSA-N
|
5-amino-4-oxopentanoicacid
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES NCC(=O)CCC(=O)O is not toxic in the SR-Heat shock response assay.
|
|
TOX175
|
Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1
| 0
|
train
|
Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1
|
[Cl][C][=C][N][=C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][Branch1][=C][O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][#C][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch1]
|
BAFKRPOFIYPKBQ-UHFFFAOYSA-N
|
3,5-dichloro-2-[4-(3,5-dichloropyridin-2-yl)oxyphenoxy]pyridine
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1 is not toxic in the SR-HSE assay.
|
|
TOX179
|
CC(O)CNCC(C)O
| 0
|
train
|
CC(O)CNCC(C)O
|
[C][C][Branch1][C][O][C][N][C][C][Branch1][C][C][O]
|
LVTYICIALWPMFW-UHFFFAOYSA-N
|
1-(2-hydroxypropylamino)propan-2-ol
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CC(O)CNCC(C)O is not toxic in the SR-HSE assay.
|
|
TOX17262
|
CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
| 0
|
train
|
CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
|
[C][C][=Branch1][C][=O][C@H1][C@H1][Branch1][Ring1][C][#N][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Branch1][C]
|
VSBHRRMYCDQLJF-ZDNYCOCVSA-N
|
(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C is not toxic in the SR-HSE assay.
|
|
TOX5886
|
CCOC(=O)C1OC1c1ccccc1
| 0
|
train
|
CCOC(=O)C1OC1c1ccccc1
|
[C][C][O][C][=Branch1][C][=O][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
GOMAKLPNAAZVCJ-UHFFFAOYSA-N
|
ethyl 3-phenyloxirane-2-carboxylate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCOC(=O)C1OC1c1ccccc1 is not toxic in the SR-HSE assay.
|
|
TOX21803
|
[Cu]I
| 1
|
train
|
[Cu]I
|
[Cu][I]
|
LSXDOTMGLUJQCM-UHFFFAOYSA-M
|
iodocopper
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of [Cu]I is toxic in the SR-Heat shock response assay.
|
|
TOX21530
|
CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]
| 0
|
train
|
CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]
|
[C][C][C][C][C][Branch1][Ring1][C][C][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
|
GROJOWHVXQYQGN-UHFFFAOYSA-M
|
(7-ethyl-2-methylundecan-4-yl) sulfate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-] is not toxic in the SR-Heat shock response assay.
|
|
TOX6863
|
CC(O)COCC(C)O
| 0
|
train
|
CC(O)COCC(C)O
|
[C][C][Branch1][C][O][C][O][C][C][Branch1][C][C][O]
|
AZUXKVXMJOIAOF-UHFFFAOYSA-N
|
1-(2-hydroxypropoxy)propan-2-ol
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CC(O)COCC(C)O is not toxic in the SR-Heat shock response assay.
|
|
TOX26644
|
O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12
| 0
|
train
|
O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12
|
[O][=C][Branch1][C][O-1][C][O][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
|
BYFMCKSPFYVMOU-UHFFFAOYSA-M
|
2-(1-benzylindazol-3-yl)oxyacetate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12 is not toxic in the SR-Heat shock response assay.
|
|
TOX2107
|
Cc1ncc[nH]1
| 0
|
train
|
Cc1ncc[nH]1
|
[C][C][=N][C][=C][NH1][Ring1][Branch1]
|
LXBGSDVWAMZHDD-UHFFFAOYSA-N
|
2-methyl-1H-imidazole
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of Cc1ncc[nH]1 is not toxic in the Heat shock response assay.
|
|
TOX27268
|
COc1ccc2sc(C(=O)Nc3nnn[n-]3)c(OC(C)C)c2c1
| 0
|
train
|
COc1ccc2sc(C(=O)Nc3nnn[n-]3)c(OC(C)C)c2c1
|
[C][O][C][=C][C][=C][S][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=N][N-1][Ring1][Branch1][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Ring1][P][=C][Ring2][Ring1][Branch1]
|
TVVXHFWWAYXBNC-UHFFFAOYSA-M
|
5-methoxy-3-propan-2-yloxy-N-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1-benzothiophene-2-carboxamide
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES COc1ccc2sc(C(=O)Nc3nnn[n-]3)c(OC(C)C)c2c1 is not toxic in the Heat shock response assay.
|
|
TOX27264
|
Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O
| 0
|
train
|
Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O
|
[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C@@H1][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C@H1][Ring2][Ring1][Branch1][O]
|
JGYVZUCCBOVDJE-MJGOQNOKSA-N
|
(3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O is not toxic in the SR-HSE assay.
|
|
TOX27266
|
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1
| 0
|
train
|
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1
|
[O][=C][Branch1][Ring1][N][O][C][Branch2][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][C][O][C][C][Ring2][Ring1][Branch2]
|
ZBRHTUMWSDPCMI-UHFFFAOYSA-N
|
4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1 is not toxic in the SR-Heat shock response assay.
|
|
TOX27261
|
CC[C@H](C)[C@@H](C(=O)O)n1sc2ccccc2c1=O
| 0
|
train
|
CC[C@H](C)[C@@H](C(=O)O)n1sc2ccccc2c1=O
|
[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O]
|
FUSYFEXGXRDJNB-KWQFWETISA-N
|
(2S,3S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CC[C@H](C)[C@@H](C(=O)O)n1sc2ccccc2c1=O is not toxic in the Heat shock response assay.
|
|
TOX28974
|
CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1
| 0
|
train
|
CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1
|
[C][N][C][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Ring1][S][C][Ring2][Ring1][Ring1]
|
VSWBSWWIRNCQIJ-GJZGRUSLSA-N
|
(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1 is not toxic in the Heat shock response assay.
|
|
TOX22379
|
CO[Si](C)(C)OC
| 0
|
train
|
CO[Si](C)(C)OC
|
[C][O][Si][Branch1][C][C][Branch1][C][C][O][C]
|
JJQZDUKDJDQPMQ-UHFFFAOYSA-N
|
dimethoxy(dimethyl)silane
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CO[Si](C)(C)OC is not toxic in the SR-HSE assay.
|
|
TOX1553
|
CCCCCCCCCC=O
| 0
|
train
|
CCCCCCCCCC=O
|
[C][C][C][C][C][C][C][C][C][C][=O]
|
KSMVZQYAVGTKIV-UHFFFAOYSA-N
|
decan-10-one
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCCCCCCCCC=O is not toxic in the Heat shock response assay.
|
|
TOX27487
|
CCCCCCCCCOS(=O)(=O)[O-]
| 0
|
train
|
CCCCCCCCCOS(=O)(=O)[O-]
|
[C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
|
KETHQOOVMIVLCH-UHFFFAOYSA-M
|
nonyl sulfate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CCCCCCCCCOS(=O)(=O)[O-] is not toxic in the SR-HSE assay.
|
|
TOX7244
|
CCC(Cl)CCl
| 0
|
train
|
CCC(Cl)CCl
|
[C][C][C][Branch1][C][Cl][C][Cl]
|
PQBOTZNYFQWRHU-UHFFFAOYSA-N
|
1,2-dichlorobutane
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCC(Cl)CCl is not toxic in the SR-HSE assay.
|
|
TOX7246
|
O=C1CCCN1
| 0
|
train
|
O=C1CCCN1
|
[O][=C][C][C][C][N][Ring1][Branch1]
|
HNJBEVLQSNELDL-UHFFFAOYSA-N
|
pyrrolidin-2-one
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES O=C1CCCN1 is not toxic in the Heat shock response assay.
|
|
TOX24613
|
N#CC1(N=NC2(C#N)CCCCC2)CCCCC1
| 0
|
train
|
N#CC1(N=NC2(C#N)CCCCC2)CCCCC1
|
[N][#C][C][Branch1][#C][N][=N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][C][C][C][C][C][Ring1][S]
|
KYIKRXIYLAGAKQ-UHFFFAOYSA-N
|
1-[(1-cyanocyclohexyl)diazenyl]cyclohexane-1-carbonitrile
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES N#CC1(N=NC2(C#N)CCCCC2)CCCCC1 is not toxic in the Heat shock response assay.
|
|
TOX3951
|
CC1=C(C(=O)Nc2ccccc2)SCCO1
| 0
|
train
|
CC1=C(C(=O)Nc2ccccc2)SCCO1
|
[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][O][Ring1][#C]
|
GYSSRZJIHXQEHQ-UHFFFAOYSA-N
|
6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CC1=C(C(=O)Nc2ccccc2)SCCO1 is not toxic in the SR-Heat shock response assay.
|
|
TOX3950
|
CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
| 1
|
train
|
CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
|
[C][C][C][C][N][Branch1][Branch1][C][C][C][C][S][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1]
|
JLQUFIHWVLZVTJ-UHFFFAOYSA-N
|
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2 is toxic in the SR-HSE assay.
|
|
TOX21880
|
Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C
| 0
|
train
|
Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C
|
[C][C][=C][C][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][N][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C]
|
RDBIYWSVMRVKSG-UHFFFAOYSA-N
|
[1-(dimethylcarbamoyl)-5-methylpyrazol-3-yl] N,N-dimethylcarbamate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C is not toxic in the SR-Heat shock response assay.
|
|
TOX768
|
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
| 0
|
train
|
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
|
[O][=C][C][Branch1][C][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring1][Branch2]
|
IYRMWMYZSQPJKC-UHFFFAOYSA-N
|
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 is not toxic in the SR-Heat shock response assay.
|
|
TOX760
|
O=P1(NCCCl)OCCCN1CCCl
| 0
|
train
|
O=P1(NCCCl)OCCCN1CCCl
|
[O][=P][Branch1][Branch1][N][C][C][Cl][O][C][C][C][N][Ring1][#Branch2][C][C][Cl]
|
HOMGKSMUEGBAAB-UHFFFAOYSA-N
|
N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of O=P1(NCCCl)OCCCN1CCCl is not toxic in the Heat shock response assay.
|
|
TOX761
|
C=CC(=C)C
| 0
|
train
|
C=CC(=C)C
|
[C][=C][C][=Branch1][C][=C][C]
|
RRHGJUQNOFWUDK-UHFFFAOYSA-N
|
3-methylbuta-1,3-diene
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of C=CC(=C)C is not toxic in the SR-Heat shock response assay.
|
|
TOX17072
|
CCCC(CCC)C(=O)[O-]
| 0
|
train
|
CCCC(CCC)C(=O)[O-]
|
[C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][O-1]
|
NIJJYAXOARWZEE-UHFFFAOYSA-M
|
2-propylpentanoate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCCC(CCC)C(=O)[O-] is not toxic in the SR-HSE assay.
|
|
TOX21080
|
CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC
| 0
|
train
|
CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC
|
[C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][/C][=Branch1][#Branch1][=C][/N+1][=Branch1][C][=O][O-1][N][C]
|
CFRPSFYHXJZSBI-DHZHZOJOSA-N
|
(E)-1-N'-[(6-chloropyridin-3-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC is not toxic in the Heat shock response assay.
|
|
TOX27875
|
CC(C)C[P+](C)(CC(C)C)CC(C)C
| 0
|
train
|
CC(C)C[P+](C)(CC(C)C)CC(C)C
|
[C][C][Branch1][C][C][C][P+1][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C]
|
BIUUTLHYFPFWRB-UHFFFAOYSA-N
|
methyl-tris(2-methylpropyl)phosphanium
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CC(C)C[P+](C)(CC(C)C)CC(C)C is not toxic in the Heat shock response assay.
|
|
TOX6267
|
Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1
| 0
|
train
|
Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1
|
[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch1][O][P][=Branch1][C][=O][Branch1][S][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][N]
|
LLPMAOBOEQFPRE-UHFFFAOYSA-N
|
tris(3,5-dimethylphenyl) phosphate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1 is not toxic in the SR-HSE assay.
|
|
TOX6261
|
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl
| 0
|
train
|
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl
|
[O][=P][Branch1][=Branch2][O][C][Branch1][Ring1][C][Cl][C][Cl][Branch1][=Branch2][O][C][Branch1][Ring1][C][Cl][C][Cl][O][C][Branch1][Ring1][C][Cl][C][Cl]
|
ASLWPAWFJZFCKF-UHFFFAOYSA-N
|
tris(1,3-dichloropropan-2-yl)phosphate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl is not toxic in the Heat shock response assay.
|
|
TOX6262
|
O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1
| 1
|
train
|
O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1
|
[O][=C][N][Branch1][#Branch1][C][C][C][O][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][O][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][S][C][C][C][O][Ring1][Ring1]
|
OUPZKGBUJRBPGC-UHFFFAOYSA-N
|
1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1 is toxic in the SR-Heat shock response assay.
|
|
TOX5079
|
CC(C)CNCC(C)C
| 0
|
train
|
CC(C)CNCC(C)C
|
[C][C][Branch1][C][C][C][N][C][C][Branch1][C][C][C]
|
NJBCRXCAPCODGX-UHFFFAOYSA-N
|
2-methyl-N-(2-methylpropyl)propan-1-amine
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CC(C)CNCC(C)C is not toxic in the SR-HSE assay.
|
|
TOX2391
|
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
| 0
|
train
|
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
|
[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][Branch2]
|
KZNIFHPLKGYRTM-UHFFFAOYSA-N
|
5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 is not toxic in the SR-Heat shock response assay.
|
|
TOX25254
|
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
| 0
|
train
|
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
|
[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][O]
|
ZESRJSPZRDMNHY-YFWFAHHUSA-N
|
(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO is not toxic in the Heat shock response assay.
|
|
TOX22579
|
O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2
| 0
|
train
|
O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2
|
[O][=C][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P]
|
FJUKDAZEABGEIH-UHFFFAOYSA-N
|
8-[3-(4-fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2 is not toxic in the Heat shock response assay.
|
|
TOX545
|
NC(=S)NNC(N)=S
| 0
|
train
|
NC(=S)NNC(N)=S
|
[N][C][=Branch1][C][=S][N][N][C][Branch1][C][N][=S]
|
KCOYHFNCTWXETP-UHFFFAOYSA-N
|
(carbamothioylamino)thiourea
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES NC(=S)NNC(N)=S is not toxic in the Heat shock response assay.
|
|
TOX546
|
NC(=S)C(N)=S
| 0
|
train
|
NC(=S)C(N)=S
|
[N][C][=Branch1][C][=S][C][Branch1][C][N][=S]
|
OAEGRYMCJYIXQT-UHFFFAOYSA-N
|
ethanedithioamide
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of NC(=S)C(N)=S is not toxic in the Heat shock response assay.
|
|
TOX540
|
O=C(Oc1ccccc1)Oc1ccccc1
| 0
|
train
|
O=C(Oc1ccccc1)Oc1ccccc1
|
[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
ROORDVPLFPIABK-UHFFFAOYSA-N
|
diphenylcarbonate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of O=C(Oc1ccccc1)Oc1ccccc1 is not toxic in the SR-HSE assay.
|
|
TOX813
|
C[Hg]Cl
| 1
|
train
|
C[Hg]Cl
|
[C][Hg][Cl]
|
BABMCXWQNSQAOC-UHFFFAOYSA-M
|
chloro(methyl)mercury
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of C[Hg]Cl is toxic in the Heat shock response assay.
|
|
TOX811
|
[Hg+2]
| 1
|
train
|
[Hg+2]
|
[Hg+2]
|
BQPIGGFYSBELGY-UHFFFAOYSA-N
|
mercury(2+)
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES [Hg+2] is toxic in the Heat shock response assay.
|
|
TOX548
|
CCCCCCCCCCCCNC(=N)N
| 0
|
train
|
CCCCCCCCCCCCNC(=N)N
|
[C][C][C][C][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=N][N]
|
HILAYQUKKYWPJW-UHFFFAOYSA-N
|
1-dodecylguanidine
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES CCCCCCCCCCCCNC(=N)N is not toxic in the SR-HSE assay.
|
|
TOX26502
|
NC1=NCC2c3ccccc3Cc3ccccc3N12
| 0
|
train
|
NC1=NCC2c3ccccc3Cc3ccccc3N12
|
[N][C][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][Ring1][#C]
|
WHWZLSFABNNENI-UHFFFAOYSA-N
|
2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES NC1=NCC2c3ccccc3Cc3ccccc3N12 is not toxic in the Heat shock response assay.
|
|
TOX26504
|
O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
| 0
|
train
|
O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
|
[O][=C][Branch2][Ring1][O][N][C][C][C][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
JXZZEXZZKAWDSP-UHFFFAOYSA-N
|
N-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]benzamide
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1 is not toxic in the Heat shock response assay.
|
|
TOX29082
|
CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC
| 1
|
train
|
CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC
|
[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][Branch1][C][C][C][C][C][C][C][C]
|
PGAXJQVAHDTGBB-UHFFFAOYSA-N
|
dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC is toxic in the SR-HSE assay.
|
|
TOX29081
|
CCO/C=C1\N=C(c2ccccc2)OC1=O
| 0
|
train
|
CCO/C=C1\N=C(c2ccccc2)OC1=O
|
[C][C][O][/C][=C][\N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O]
|
SJHPCNCNNSSLPL-NTMALXAHSA-N
|
(4Z)-4-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5-one
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCO/C=C1\N=C(c2ccccc2)OC1=O is not toxic in the SR-HSE assay.
|
|
TOX22613
|
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
| 0
|
train
|
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
|
[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][N][C][=C][Ring1][N][O][C]
|
NTJOBXMMWNYJFB-UHFFFAOYSA-N
|
4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
|
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
|
The molecule with the SMILES representation of CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC is not toxic in the SR-Heat shock response assay.
|
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