Datasets:
jablonkagroup
/
sr_mmp_tox21-multimodal

Dataset card Data Studio Files Community
compound_id
string
SMILES
string
toxicity_SR-MMP
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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CCOc1ccc2nc(S(N)(=O)=O)sc2c1 is not toxic in the Mitochondrial membrane potential assay.
TOX3020
CCN1C(=O)NC(c2ccccc2)C1=O
0
train
CCN1C(=O)NC(c2ccccc2)C1=O
[C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O]
SZQIFWWUIBRPBZ-UHFFFAOYSA-N
3-ethyl-5-phenylimidazolidine-2,4-dione
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CCN1C(=O)NC(c2ccccc2)C1=O is not toxic in the SR-MMP 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CC(O)(P(=O)(O)O)P(=O)(O)O is not toxic in the SR-Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__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 SR-Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of C=C(C)C(=O)OCCOC(=O)C(=C)C is not toxic in the Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES Cl/C=C\C[N+]12CN3CN(CN(C3)C1)C2 is not toxic in the SR-MMP 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of C#CCO is not toxic in the SR-Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CC(=O)CC(C)C is not toxic in the Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CCCC(C)=O is not toxic in the SR-MMP 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of Nc1nc2ccccc2[nH]1 is not toxic in the SR-MMP assay.
TOX22187
CCCCNC(=S)NCCCC
0
train
CCCCNC(=S)NCCCC
[C][C][C][C][N][C][=Branch1][C][=S][N][C][C][C][C]
KFFQABQEJATQAT-UHFFFAOYSA-N
1,3-dibutylthiourea
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CCCCNC(=S)NCCCC is not toxic in the SR-Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CCCCNC(=O)NCCCC is not toxic in the SR-MMP assay.
TOX4110
CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
1
train
CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
[C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
INISTDXBRIBGOC-UHFFFAOYSA-N
[cyano-(3-phenoxyphenyl)methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 is toxic in the SR-Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CC/C=C\CCCCO is not toxic in the Mitochondrial membrane potential assay.
TOX27695
Nc1ccccc1C(=O)Oc1ccc2ccccc2c1
1
train
Nc1ccccc1C(=O)Oc1ccc2ccccc2c1
[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
YJFCKXVXEKHSEC-UHFFFAOYSA-N
naphthalen-2-yl 2-aminobenzoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of Nc1ccccc1C(=O)Oc1ccc2ccccc2c1 is toxic in the SR-Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__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 SR-Mitochondrial membrane potential assay.
TOX21464
N#CCCNCCC#N
0
train
N#CCCNCCC#N
[N][#C][C][C][N][C][C][C][#N]
SBAJRGRUGUQKAF-UHFFFAOYSA-N
3-(2-cyanoethylamino)propanenitrile
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES N#CCCNCCC#N is not toxic in the SR-MMP 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CC1=CC(O)CC(C)(C)C1 is not toxic in the SR-MMP 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2] is not toxic in the Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS is not toxic in the SR-MMP 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of F[B-](F)(F)F.[H+] is not toxic in the SR-MMP assay.
TOX9733
CC(C)[C@H]1CC[C@H](C)C[C@@H]1O
0
train
CC(C)[C@H]1CC[C@H](C)C[C@@H]1O
[C][C][Branch1][C][C][C@H1][C][C][C@H1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][O]
NOOLISFMXDJSKH-AEJSXWLSSA-N
(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CC(C)[C@H]1CC[C@H](C)C[C@@H]1O is not toxic in the SR-Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O is not toxic in the SR-Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CCCCCC(C)O is not toxic in the SR-Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO is not toxic in the SR-Mitochondrial membrane potential assay.
TOX4786
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
0
train
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
[O][=C][Branch1][P][C][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@H1][Ring1][O][O]
CWVRJTMFETXNAD-NCZKRNLISA-N
(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O is not toxic in the SR-Mitochondrial membrane potential assay.
TOX18317
Oc1nc(Cl)c(Cl)cc1Cl
1
train
Oc1nc(Cl)c(Cl)cc1Cl
[O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
WCYYAQFQZQEUEN-UHFFFAOYSA-N
3,5,6-trichloropyridin-2-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of Oc1nc(Cl)c(Cl)cc1Cl is toxic in the Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES C/C=C/C=C/C=O is not toxic in the SR-Mitochondrial membrane potential assay.
TOX4783
C=CC(=O)OCCCl
0
train
C=CC(=O)OCCCl
[C][=C][C][=Branch1][C][=O][O][C][C][Cl]
WHBAYNMEIXUTJV-UHFFFAOYSA-N
2-chloroethyl prop-2-enoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of C=CC(=O)OCCCl is not toxic in the Mitochondrial membrane potential assay.
TOX12375
C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-]
0
train
C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-]
[C][/C][=Branch2][Ring1][=Branch1][=N][\N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
IRJQWZWMQCVOLA-DNTJNYDQSA-M
2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-] is not toxic in the Mitochondrial membrane potential assay.
TOX25536
CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
0
train
CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
[C][C][Branch1][C][C][N][Branch2][Ring1][=N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C]
UVTNFZQICZKOEM-UHFFFAOYSA-N
4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C is not toxic in the SR-Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES O=C(O)/C=C(\CC(=O)O)C(=O)O is not toxic in the Mitochondrial membrane potential assay.
TOX28633
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1
0
train
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C][C][Branch1][C][C][=C][Branch2][=Branch1][=Branch1][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][C][C@@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring2][Ring1][=Branch2][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Branch1][#Branch2]
XACHQDDXHDTRLX-AGKBNNBTSA-N
[(1R)-4-[(1E,3E,5E,7E,9Z,11E,13E,15E,17E)-18-[(4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]hexadecanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1 is not toxic in the SR-MMP assay.
TOX28634
CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
0
train
CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
[C][N][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][C]
YLCXGBZIZBEVPZ-UHFFFAOYSA-N
7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21 is not toxic in the SR-MMP assay.
TOX28635
CCCCC(=O)[O-]
0
train
CCCCC(=O)[O-]
[C][C][C][C][C][=Branch1][C][=O][O-1]
NQPDZGIKBAWPEJ-UHFFFAOYSA-M
pentanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CCCCC(=O)[O-] is not toxic in the SR-Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CCCCCCC(C)O is not toxic in the SR-MMP assay.
TOX22494
CCC[Si](OC)(OC)OC
0
train
CCC[Si](OC)(OC)OC
[C][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C]
HQYALQRYBUJWDH-UHFFFAOYSA-N
trimethoxy(propyl)silane
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CCC[Si](OC)(OC)OC is not toxic in the SR-MMP 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CC1=C(CC=O)C(C)(C)CCC1 is not toxic in the Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 is not toxic in the SR-MMP 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of COCC(C)O is not toxic in the SR-Mitochondrial membrane potential assay.
TOX4937
c1ccc2c(c1)Oc1ccccc1S2
1
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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of c1ccc2c(c1)Oc1ccccc1S2 is toxic in the SR-MMP assay.
TOX175
Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1
1
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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1 is toxic in the Mitochondrial membrane potential assay.
TOX25916
COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
1
train
COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=Ring1][=Branch2]
OGHNVEJMJSYVRP-UHFFFAOYSA-N
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12 is toxic in the SR-Mitochondrial membrane potential assay.
TOX173
ClCOCCl
0
train
ClCOCCl
[Cl][C][O][C][Cl]
HRQGCQVOJVTVLU-UHFFFAOYSA-N
chloro(chloromethoxy)methane
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of ClCOCCl is not toxic in the SR-MMP 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CC(O)CNCC(C)O is not toxic in the SR-Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CCOC(=O)C1OC1c1ccccc1 is not toxic in the SR-Mitochondrial membrane potential assay.
TOX21803
[Cu]I
0
train
[Cu]I
[Cu][I]
LSXDOTMGLUJQCM-UHFFFAOYSA-M
iodocopper
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of [Cu]I is not toxic in the SR-MMP assay.
TOX6864
CCCCCCCC(=O)OC
0
train
CCCCCCCC(=O)OC
[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
JGHZJRVDZXSNKQ-UHFFFAOYSA-N
methyloctanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CCCCCCCC(=O)OC is not toxic in the SR-Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES Cc1ncc[nH]1 is not toxic in the SR-MMP 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-MMP#not &NULL}{toxicity_SR-MMP__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-MMP assay.
TOX27262
Cc1cc(SC2=C(O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
0
train
Cc1cc(SC2=C(O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
[C][C][=C][C][Branch2][Ring2][Branch1][S][C][=C][Branch1][C][O][C][C@@][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][Ring2][Ring1][Ring1][=O][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#C][C][O]
ZUBPKHVCBGWWGO-NDEPHWFRSA-N
(2S)-2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES Cc1cc(SC2=C(O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO is not toxic in the Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CO[Si](C)(C)OC is not toxic in the SR-MMP assay.
TOX20289
O=C(O)c1cccc(Cl)n1
0
train
O=C(O)c1cccc(Cl)n1
[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1]
ZLKMOIHCHCMSFW-UHFFFAOYSA-N
6-chloropyridine-2-carboxylic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES O=C(O)c1cccc(Cl)n1 is not toxic in the Mitochondrial membrane potential assay.
TOX1557
BrCBr
0
train
BrCBr
[Br][C][Br]
FJBFPHVGVWTDIP-UHFFFAOYSA-N
dibromomethane
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES BrCBr is not toxic in the SR-Mitochondrial membrane potential assay.
TOX27484
O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mg+2]
0
train
O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mg+2]
[O].[O].[O].[O].[O].[O].[O][=N+1][Branch1][C][O-1][O-1].[O][=N+1][Branch1][C][O-1][O-1].[Mg+2]
MFUVDXOKPBAHMC-UHFFFAOYSA-N
magnesium;dinitrate;hexahydrate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mg+2] is not toxic in the SR-MMP 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CCCCCCCCCOS(=O)(=O)[O-] is not toxic in the SR-Mitochondrial membrane potential assay.
TOX24616
CCCC[P+](CCCC)(CCCC)CCCC
0
train
CCCC[P+](CCCC)(CCCC)CCCC
[C][C][C][C][P+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C]
BJQWBACJIAKDTJ-UHFFFAOYSA-N
tetrabutylphosphanium
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CCCC[P+](CCCC)(CCCC)CCCC is not toxic in the SR-MMP assay.
TOX24619
CCCCCCCCNC
0
train
CCCCCCCCNC
[C][C][C][C][C][C][C][C][N][C]
SEGJNMCIMOLEDM-UHFFFAOYSA-N
N-methyloctan-1-amine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CCCCCCCCNC is not toxic in the SR-MMP 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CC1=C(C(=O)Nc2ccccc2)SCCO1 is not toxic in the SR-MMP 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-MMP#not &NULL}{toxicity_SR-MMP__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 Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of C=CC(=C)C is not toxic in the SR-Mitochondrial membrane potential assay.
TOX762
CC(C)O
0
train
CC(C)O
[C][C][Branch1][C][C][O]
KFZMGEQAYNKOFK-UHFFFAOYSA-N
propan-2-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CC(C)O is not toxic in the SR-MMP 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CCCC(CCC)C(=O)[O-] is not toxic in the Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC is not toxic in the SR-MMP assay.
TOX27876
CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
1
train
CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
[C][C][C][C][C][C][C][C][P+1][Branch1][=Branch2][C][C][C][C][C][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
WFIYFFUAOQKJJS-UHFFFAOYSA-N
tetraoctylphosphanium
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC is toxic in the SR-Mitochondrial membrane potential assay.
TOX6262
O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1
0
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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1 is not toxic in the SR-MMP assay.
TOX5070
CC1=CC(C)(C)Nc2ccccc21
1
train
CC1=CC(C)(C)Nc2ccccc21
[C][C][=C][C][Branch1][C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N]
ZNRLMGFXSPUZNR-UHFFFAOYSA-N
2,2,4-trimethyl-1H-quinoline
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CC1=CC(C)(C)Nc2ccccc21 is toxic in the SR-MMP assay.
TOX5078
Cc1cc(=O)oc2cc(O)cc(O)c12
1
train
Cc1cc(=O)oc2cc(O)cc(O)c12
[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=N][Ring1][Branch2]
QNVWGEJMXOQQPM-UHFFFAOYSA-N
5,7-dihydroxy-4-methylchromen-2-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of Cc1cc(=O)oc2cc(O)cc(O)c12 is toxic in the Mitochondrial membrane potential assay.
TOX26230
Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1
0
train
Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2]
SKQDKFOTIPJUSV-UHFFFAOYSA-N
4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethoxy]benzamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1 is not toxic in the Mitochondrial membrane potential assay.
TOX2399
O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
1
train
O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
[O][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=Ring1][#Branch2]
ZZIALNLLNHEQPJ-UHFFFAOYSA-N
3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 is toxic in the SR-Mitochondrial membrane potential assay.
TOX2391
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
1
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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 is toxic in the Mitochondrial membrane potential assay.
TOX2393
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
1
train
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
[O][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O]
VGEREEWJJVICBM-UHFFFAOYSA-N
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O is toxic in the SR-MMP assay.
TOX22579
O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2
1
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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2 is toxic in the SR-Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of O=C(Oc1ccccc1)Oc1ccccc1 is not toxic in the SR-MMP assay.
TOX819
COc1nn(CSP(=S)(OC)OC)c(=O)s1
0
train
COc1nn(CSP(=S)(OC)OC)c(=O)s1
[C][O][C][=N][N][Branch1][=N][C][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=Branch1][C][=O][S][Ring1][=C]
MEBQXILRKZHVCX-UHFFFAOYSA-N
3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of COc1nn(CSP(=S)(OC)OC)c(=O)s1 is not toxic in the SR-Mitochondrial membrane potential 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES NC1=NCC2c3ccccc3Cc3ccccc3N12 is not toxic in the SR-Mitochondrial membrane potential assay.
TOX26501
O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
0
train
O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
[O][=C][Branch1][C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1]
IULOBWFWYDMECP-UHFFFAOYSA-N
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]aceticacid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1 is not toxic in the SR-MMP assay.
TOX26506
NC(=O)c1cn(Cc2c(F)cccc2F)nn1
0
train
NC(=O)c1cn(Cc2c(F)cccc2F)nn1
[N][C][=Branch1][C][=O][C][=C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][=N][Ring1][=C]
POGQSBRIGCQNEG-UHFFFAOYSA-N
1-[(2,6-difluorocyclohexa-1,3,5-trien-1-yl)methyl]triazole-4-carboxamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of NC(=O)c1cn(Cc2c(F)cccc2F)nn1 is not toxic in the SR-MMP 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1 is not toxic in the SR-MMP 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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CCO/C=C1\N=C(c2ccccc2)OC1=O is not toxic in the SR-Mitochondrial membrane potential assay.
TOX22612
CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl
0
train
CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl
[C][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][N][C][C][=C][Ring2][Ring1][Branch2][Cl]
KRVOJOCLBAAKSJ-KSSFIOAISA-N
N-[(2S,3S)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl is not toxic in the SR-Mitochondrial membrane potential assay.
TOX29331
CC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F
0
train
CC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F
[C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F]
VVUYWASZNMYQPF-UHFFFAOYSA-M
1-ethyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F is not toxic in the Mitochondrial membrane potential assay.
TOX14816
CNC(=O)/C=C(\C)OP(=O)(OC)OC
0
train
CNC(=O)/C=C(\C)OP(=O)(OC)OC
[C][N][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C]
KRTSDMXIXPKRQR-AATRIKPKSA-N
dimethyl [(E)-4-(methylamino)-4-oxobut-2-en-2-yl] phosphate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CNC(=O)/C=C(\C)OP(=O)(OC)OC is not toxic in the SR-MMP assay.
TOX27673
Cc1occc1SSc1ccoc1C
0
train
Cc1occc1SSc1ccoc1C
[C][C][O][C][=C][C][=Ring1][Branch1][S][S][C][C][=C][O][C][=Ring1][Branch1][C]
OHDFENKFSKIFBJ-UHFFFAOYSA-N
2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES Cc1occc1SSc1ccoc1C is not toxic in the Mitochondrial membrane potential assay.
TOX27670
CC=CC(=O)CC
0
train
CC=CC(=O)CC
[C][C][=C][C][=Branch1][C][=O][C][C]
FEWIGMWODIRUJM-UHFFFAOYSA-N
hex-4-en-3-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CC=CC(=O)CC is not toxic in the SR-Mitochondrial membrane potential assay.
TOX27675
CC1CCCC(=O)C1=O
0
train
CC1CCCC(=O)C1=O
[C][C][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][=O]
JDXJKLGWPNXSHL-UHFFFAOYSA-N
3-methylcyclohexane-1,2-dione
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CC1CCCC(=O)C1=O is not toxic in the SR-MMP assay.
TOX27679
CCCCCc1ccco1
1
train
CCCCCc1ccco1
[C][C][C][C][C][C][=C][C][=C][O][Ring1][Branch1]
YVBAUDVGOFCUSG-UHFFFAOYSA-N
2-pentylfuran
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CCCCCc1ccco1 is toxic in the Mitochondrial membrane potential assay.
TOX671
CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1
0
train
CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1
[C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][C][=C][Branch2][Ring2][P][C][=Branch2][Ring2][Branch1][=C][C][=C][C][=Branch2][Ring1][=Branch2][=N+1][Branch1][Ring1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][P]
SRRJCDUOSQWHGS-UHFFFAOYSA-M
3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1 is not toxic in the Mitochondrial membrane potential assay.
TOX6076
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
1
train
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
[O][=C][Branch2][=C][=Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@@H1][Ring2][=Branch1][O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2]
LRBQNJMCXXYXIU-PPKXGCFTSA-N
[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 is toxic in the Mitochondrial membrane potential assay.
TOX5665
Cc1c[nH]c(=S)[nH]c1=O
0
train
Cc1c[nH]c(=S)[nH]c1=O
[C][C][=C][NH1][C][=Branch1][C][=S][NH1][C][Ring1][#Branch1][=O]
ZLAQATDNGLKIEV-UHFFFAOYSA-N
5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of Cc1c[nH]c(=S)[nH]c1=O is not toxic in the SR-MMP assay.
TOX2947
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
0
train
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
XEYBRNLFEZDVAW-ARSRFYASSA-N
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O is not toxic in the Mitochondrial membrane potential assay.
TOX1769
CC(=O)/C=C/C1=C(C)CCCC1(C)C
0
train
CC(=O)/C=C/C1=C(C)CCCC1(C)C
[C][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C]
PSQYTAPXSHCGMF-BQYQJAHWSA-N
(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CC(=O)/C=C/C1=C(C)CCCC1(C)C is not toxic in the SR-Mitochondrial membrane potential assay.
TOX1762
CCC(C)O
0
train
CCC(C)O
[C][C][C][Branch1][C][C][O]
BTANRVKWQNVYAZ-UHFFFAOYSA-N
butan-2-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES CCC(C)O is not toxic in the SR-Mitochondrial membrane potential assay.
TOX1764
CC(O)CN
0
train
CC(O)CN
[C][C][Branch1][C][O][C][N]
HXKKHQJGJAFBHI-UHFFFAOYSA-N
1-aminopropan-2-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CC(O)CN is not toxic in the SR-Mitochondrial membrane potential assay.
TOX25887
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1
0
train
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1
[C][O][/N][=C][Branch2][Branch1][C][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][C][C][S][C][=N][C][=Branch1][C][=O][C][Branch1][C][O-1][=N][N][Ring1][Branch2][C][C][S][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1]
VAAUVRVFOQPIGI-SPQHTLEESA-L
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-6-oxido-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1 is not toxic in the Mitochondrial membrane potential assay.
TOX25885
O=c1oc2cc(O)ccc2s1
0
train
O=c1oc2cc(O)ccc2s1
[O][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2]
SLYPOVJCSQHITR-UHFFFAOYSA-N
6-hydroxy-1,3-benzoxathiol-2-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of O=c1oc2cc(O)ccc2s1 is not toxic in the SR-MMP assay.
TOX28905
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
0
train
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
[C][=C][C@H1][C][N][C][C][C@H1][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].[C][=C][C@H1][C][N][C][C][C@H1][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]
ZBKWXCDJHKAWLQ-PYZZOPDBSA-N
(R)-[(2S,4S,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-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 is not toxic in the Mitochondrial membrane potential assay.
TOX24289
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
0
train
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
[C][N][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][S][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C]
WKEMJKQOLOHJLZ-UHFFFAOYSA-N
N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 is not toxic in the Mitochondrial membrane potential assay.
TOX24288
O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
0
train
O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
[O][=C][/C][=Branch2][Ring1][=Branch2][=C][\N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][Ring1][=N][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Ring2][Ring1][O]
CFZXDJWFRVEWSR-BUHFOSPRSA-N
(2E)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indole-5-sulfonicacid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21 is not toxic in the SR-MMP assay.
TOX10780
Cc1ncc(CO)c(CO)c1O
0
train
Cc1ncc(CO)c(CO)c1O
[C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][#Branch2][O]
LXNHXLLTXMVWPM-UHFFFAOYSA-N
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-MMP#not &NULL}{toxicity_SR-MMP__names__adjective}.
The molecule with the SMILES representation of Cc1ncc(CO)c(CO)c1O is not toxic in the SR-MMP assay.