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jablonkagroup
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nr_aromatase_tox21-multimodal

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compound_id
string
SMILES
string
toxicity_NR-Aromatase
int64
split
string
SMILES_ORIGINAL
string
IMAGE
image
SELFIES
string
InChIKey
string
IUPAC
string
template_original
string
template
string
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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CCN1C(=O)NC(c2ccccc2)C1=O is not toxic in the Aromatase enzyme 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)phosphonic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CC(O)(P(=O)(O)O)P(=O)(O)O is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__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 Aromatase enzyme assay.
TOX22514
OC[C@H](O)[C@@H](O)[C@H](O)CO
0
train
OC[C@H](O)[C@@H](O)[C@H](O)CO
[O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
HEBKCHPVOIAQTA-SCDXWVJYSA-N
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of OC[C@H](O)[C@@H](O)[C@H](O)CO is not toxic in the Aromatase enzyme 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-methylpropyl 2-methylpropanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CC(C)COC(=O)C(C)C is not toxic in the Aromatase enzyme 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)ethyl 2-methylprop-2-enoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of C=C(C)C(=O)OCCOC(=O)C(=C)C is not toxic in the NR-Aromatase enzyme assay.
TOX26524
CCN(CC)C(=O)c1cccnc1
0
train
CCN(CC)C(=O)c1cccnc1
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1]
NCYVXEGFNDZQCU-UHFFFAOYSA-N
N,N-diethylpyridine-3-carboxamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CCN(CC)C(=O)c1cccnc1 is not toxic in the Aromatase enzyme assay.
TOX22632
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2
0
train
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2
[C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][C]
MNJNPLVXBISNSX-WDNDVIMCSA-N
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2 is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CC(O)CC(C)(C)O is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CCCC(C)=O is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES Nc1nc2ccccc2[nH]1 is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of c1ccc(-c2ccccc2)cc1 is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CCCCNC(=S)NCCCC is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CCCCNC(=O)NCCCC is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__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 Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CC(=O)CCC(C)=O is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of N#CCCNCCC#N is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CC1=CC(O)CC(C)(C)C1 is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2] is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CC(C)CCCCCOC(=O)CCS is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CC(C)[C@H]1CC[C@H](C)C[C@@H]1O is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O is not toxic in the Aromatase enzyme assay.
TOX2612
CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C
0
train
CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C
[C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N+1][Ring1][=Branch1][Branch1][C][C][C]
XGGHHHBGPSNXFE-ZSHCYNCHSA-N
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CCCCCC(C)O is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of [I-].[K+] is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES C/C=C/C=C/C=O is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of C=CC(=O)OCCCl is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-] is not toxic in the Aromatase enzyme assay.
TOX25533
CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
0
train
CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1]
KBAFPSLPKGSANY-UHFFFAOYSA-N
2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1 is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__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 NR-Aromatase enzyme 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
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__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 Aromatase enzyme 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
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__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 Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CCCCC(=O)[O-] is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CCCCCCCCCCCCCC(=O)OC is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CCC[Si](OC)(OC)OC is not toxic in the Aromatase enzyme assay.
TOX3702
NCCNCCNCCN
0
train
NCCNCCNCCN
[N][C][C][N][C][C][N][C][C][N]
VILCJCGEZXAXTO-UHFFFAOYSA-N
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES NCCNCCNCCN is not toxic in the NR-Aromatase enzyme assay.
TOX4280
CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
1
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-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 is toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CCCCCNCCCCC is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES COCC(C)O is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of c1ccc2c(c1)Oc1ccccc1S2 is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CC1CN1 is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CC(O)CNCC(C)O is not toxic in the Aromatase enzyme assay.
TOX13979
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
0
train
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@H1][C@H1][Branch1][N][C][C@H1][Branch1][C][O][C@@][Ring1][#Branch1][Ring1][#Branch2][C][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][C][C@H1][Ring1][P][O]
BHQCQFFYRZLCQQ-OELDTZBJSA-M
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of [Cu]I is not toxic in the NR-Aromatase enzyme assay.
TOX6867
O=C(O)CCCCCCCCC(=O)O
0
train
O=C(O)CCCCCCCCC(=O)O
[O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
CXMXRPHRNRROMY-UHFFFAOYSA-N
decanedioic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES O=C(O)CCCCCCCCC(=O)O is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CC(O)COCC(C)O is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12 is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of Cc1ncc[nH]1 is not toxic in the NR-Aromatase enzyme assay.
TOX27268
COc1ccc2sc(C(=O)Nc3nnn[n-]3)c(OC(C)C)c2c1
1
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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of COc1ccc2sc(C(=O)Nc3nnn[n-]3)c(OC(C)C)c2c1 is toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__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 Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__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 NR-Aromatase enzyme assay.
TOX3721
CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
0
train
CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
[C][O][C@H1][C][C@H1][Branch2][#Branch1][Ring1][O][C@@H1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][Branch1][C][O][Ring1][Ring1][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring2][#Branch2][C][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Branch1][Ring1][O][C][Branch1][C][C][=O]
LQCLVBQBTUVCEQ-MCQAQMIOSA-N
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CO[Si](C)(C)OC is not toxic in the NR-Aromatase enzyme assay.
TOX1553
CCCCCCCCCC=O
0
train
CCCCCCCCCC=O
[C][C][C][C][C][C][C][C][C][C][=O]
KSMVZQYAVGTKIV-UHFFFAOYSA-N
decanal
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CCCCCCCCCC=O is not toxic in the NR-Aromatase enzyme assay.
TOX1557
BrCBr
0
train
BrCBr
[Br][C][Br]
FJBFPHVGVWTDIP-UHFFFAOYSA-N
dibromomethane
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES BrCBr is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES N#CC1(N=NC2(C#N)CCCCC2)CCCCC1 is not toxic in the NR-Aromatase enzyme assay.
TOX24615
C=CC(=O)OCCOC(=O)C=C
0
train
C=CC(=O)OCCOC(=O)C=C
[C][=C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][=C]
KUDUQBURMYMBIJ-UHFFFAOYSA-N
2-prop-2-enoyloxyethyl prop-2-enoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES C=CC(=O)OCCOC(=O)C=C is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__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 Aromatase enzyme assay.
TOX768
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
1
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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 is toxic in the NR-Aromatase enzyme assay.
TOX767
CC=Cc1ccc2c(c1)OCO2
0
train
CC=Cc1ccc2c(c1)OCO2
[C][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
VHVOLFRBFDOUSH-UHFFFAOYSA-N
5-prop-1-enyl-1,3-benzodioxole
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CC=Cc1ccc2c(c1)OCO2 is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC is not toxic in the NR-Aromatase enzyme assay.
TOX27874
C=C1C[C@]23CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@]4(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C3
0
train
C=C1C[C@]23CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@]4(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C3
[C][=C][C][C@][C][C][C@@H1][C@][Branch1][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@@H1][Ring2][Ring1][#Branch2][C][C@@H1][Branch2][Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Branch1][P][C][Ring2][Branch1][S]
CHSPVGNDBQFQNR-OAUYYHDTSA-N
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES C=C1C[C@]23CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@]4(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C3 is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__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 NR-Aromatase enzyme assay.
TOX5070
CC1=CC(C)(C)Nc2ccccc21
0
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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CC1=CC(C)(C)Nc2ccccc21 is not toxic in the Aromatase enzyme assay.
TOX5078
Cc1cc(=O)oc2cc(O)cc(O)c12
0
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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of Cc1cc(=O)oc2cc(O)cc(O)c12 is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1 is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of COc1nn(CSP(=S)(OC)OC)c(=O)s1 is not toxic in the NR-Aromatase enzyme assay.
TOX26503
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
0
train
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@][Branch1][C][C][Branch1][C][O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
PGTVWKLGGCQMBR-FLBATMFCSA-N
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C is not toxic in the NR-Aromatase enzyme 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]acetic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1 is not toxic in the NR-Aromatase enzyme 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-difluorophenyl)methyl]triazole-4-carboxamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of NC(=O)c1cn(Cc2c(F)cccc2F)nn1 is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CCO/C=C1\N=C(c2ccccc2)OC1=O is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC is not toxic in the NR-Aromatase enzyme assay.
TOX22614
COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2
0
train
COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][N][Ring1][O][C][C][Ring2][Ring1][Ring1]
MKJIEFSOBYUXJB-UHFFFAOYSA-N
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2 is not toxic in the NR-Aromatase enzyme assay.
TOX22618
Cc1cc(C)cc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)c1
0
train
Cc1cc(C)cc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)c1
[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]
HDDNYFLPWFSBLN-XYPWUTKMSA-N
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of Cc1cc(C)cc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)c1 is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__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 Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CC=CC(=O)CC is not toxic in the NR-Aromatase enzyme assay.
TOX27677
CC1OCCC1=O
0
train
CC1OCCC1=O
[C][C][O][C][C][C][Ring1][Branch1][=O]
FCWYQRVIQDNGBI-UHFFFAOYSA-N
2-methyloxolan-3-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CC1OCCC1=O is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CC1CCCC(=O)C1=O is not toxic in the NR-Aromatase enzyme assay.
TOX21708
Cc1ccc(N=Nc2c(O)ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c2O)c(C)c1
0
train
Cc1ccc(N=Nc2c(O)ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c2O)c(C)c1
[C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][=N][C][=C][Branch1][C][O][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][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=N]
SQOXGXCYIDDLGW-UHFFFAOYSA-M
4-[[3-[(2,4-dimethylphenyl)diazenyl]-2,4-bis(oxidanyl)phenyl]diazenyl]benzenesulfonate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES Cc1ccc(N=Nc2c(O)ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c2O)c(C)c1 is not toxic in the Aromatase enzyme assay.
TOX2800
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
0
train
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][=C][N][S][Ring1][=Branch2][=Branch1][C][=O][=O]
JBMKAUGHUNFTOL-UHFFFAOYSA-N
6-chloranyl-1,1-bis(oxidanylidene)-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O is not toxic in the NR-Aromatase enzyme assay.
TOX9710
O=P(Cl)(Cl)Cl
0
train
O=P(Cl)(Cl)Cl
[O][=P][Branch1][C][Cl][Branch1][C][Cl][Cl]
XHXFXVLFKHQFAL-UHFFFAOYSA-N
phosphoryl trichloride
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES O=P(Cl)(Cl)Cl is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__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 NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES 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 NR-Aromatase enzyme assay.
TOX9575
C=COCC1CCC(CO)CC1
0
train
C=COCC1CCC(CO)CC1
[C][=C][O][C][C][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2]
INRGAWUQFOBNKL-UHFFFAOYSA-N
[4-(ethenoxymethyl)cyclohexyl]methanol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES C=COCC1CCC(CO)CC1 is not toxic in the Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CC(O)CN is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES 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 NR-Aromatase enzyme assay.
TOX20540
COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]
0
train
COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]
[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][N][/C][Branch1][C][N][=N][/N+1][=Branch1][C][=O][O-1]
KCWZGJVSDFYRIX-YFKPBYRVSA-N
methyl (2S)-2-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-] is not toxic in the Aromatase enzyme assay.
TOX24935
CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](OC(C)=O)OC(C)=O
0
train
CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](OC(C)=O)OC(C)=O
[C][C][=Branch1][C][=O][O][Cr][Branch1][C][O][O][C][Branch1][C][C][=O].[C][C][=Branch1][C][=O][O][Cr][Branch1][C][O][O][C][Branch1][C][C][=O].[C][C][=Branch1][C][=O][O][Cr][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]
KDYFYAUIXHZPBG-UHFFFAOYSA-E
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](OC(C)=O)OC(C)=O is not toxic in the Aromatase enzyme assay.
TOX28909
CO[C@H]1CC(O[C@H]2C[C@H]([C@H]3O[C@](C)(O)[C@H](C)C[C@@H]3C)O[C@H]2[C@]2(C)CC[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H]5O[C@](O)(CC(=O)[O-])[C@@H](C)[C@H](OC)[C@H]5OC)O4)O3)O2)O[C@@H](C)[C@@H]1OC
0
train
CO[C@H]1CC(O[C@H]2C[C@H]([C@H]3O[C@](C)(O)[C@H](C)C[C@@H]3C)O[C@H]2[C@]2(C)CC[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H]5O[C@](O)(CC(=O)[O-])[C@@H](C)[C@H](OC)[C@H]5OC)O4)O3)O2)O[C@@H](C)[C@@H]1OC
[C][O][C@H1][C][C][Branch2][Branch2][O][O][C@H1][C][C@H1][Branch2][Ring1][Ring1][C@H1][O][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][C][C][C@@H1][Ring1][=Branch2][C][O][C@H1][Ring1][#C][C@][Branch1][C][C][C][C][C@H1][Branch2][Branch1][S][C@][Branch1][C][C][C][C][C@][Branch2][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][P][C@@H1][Branch1][C][C][C@@H1][O][C@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][=C][O][C][O][Ring2][Ring1][#Branch2][O][Ring2][Ring1][#C][O][Ring2][Ring2][Branch1][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Branch1][N][O][C]
RWVUEZAROXKXRT-VQTXYILKSA-M
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CO[C@H]1CC(O[C@H]2C[C@H]([C@H]3O[C@](C)(O)[C@H](C)C[C@@H]3C)O[C@H]2[C@]2(C)CC[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H]5O[C@](O)(CC(=O)[O-])[C@@H](C)[C@H](OC)[C@H]5OC)O4)O3)O2)O[C@@H](C)[C@@H]1OC is not toxic in the Aromatase enzyme assay.
TOX24931
C=C(C)C(=O)OCCNC(C)(C)C
0
train
C=C(C)C(=O)OCCNC(C)(C)C
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][C][Branch1][C][C][Branch1][C][C][C]
BEWCNXNIQCLWHP-UHFFFAOYSA-N
2-(tert-butylamino)ethyl 2-methylprop-2-enoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES C=C(C)C(=O)OCCNC(C)(C)C is not toxic in the Aromatase enzyme assay.
TOX24728
O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
0
train
O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
[O][=C][Branch1][Ring2][C][C][S][O][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]
JOBBTVPTPXRUBP-UHFFFAOYSA-N
[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS is not toxic in the NR-Aromatase enzyme 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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of Cc1ncc(CO)c(CO)c1O is not toxic in the NR-Aromatase enzyme assay.
TOX3549
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-NBGVHYBESA-N
(S)-[(2R,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_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 is not toxic in the Aromatase enzyme assay.
TOX7032
CC(C)(N)CO
0
train
CC(C)(N)CO
[C][C][Branch1][C][C][Branch1][C][N][C][O]
CBTVGIZVANVGBH-UHFFFAOYSA-N
2-amino-2-methylpropan-1-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES CC(C)(N)CO is not toxic in the Aromatase enzyme assay.
TOX7036
CC(C)(CO)CO
0
train
CC(C)(CO)CO
[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O]
SLCVBVWXLSEKPL-UHFFFAOYSA-N
2,2-dimethylpropane-1,3-diol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CC(C)(CO)CO is not toxic in the NR-Aromatase enzyme assay.
TOX7039
OCC(CO)(CO)COCC(CO)(CO)CO
0
train
OCC(CO)(CO)COCC(CO)(CO)CO
[O][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O]
TXBCBTDQIULDIA-UHFFFAOYSA-N
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of OCC(CO)(CO)COCC(CO)(CO)CO is not toxic in the NR-Aromatase enzyme assay.
TOX3722
O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
0
train
O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
[O][=N+1][Branch1][C][O-1][O][C][C][N][Branch1][=Branch2][C][C][O][N+1][=Branch1][C][=O][O-1][C][C][O][N+1][=Branch1][C][=O][O-1]
HWKQNAWCHQMZHK-UHFFFAOYSA-N
2-[bis(2-nitrooxyethyl)amino]ethyl nitrate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-] is not toxic in the NR-Aromatase enzyme assay.
TOX24428
CO[Si](CCCS)(OC)OC
0
train
CO[Si](CCCS)(OC)OC
[C][O][Si][Branch1][Branch1][C][C][C][S][Branch1][Ring1][O][C][O][C]
UUEWCQRISZBELL-UHFFFAOYSA-N
3-trimethoxysilylpropane-1-thiol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}.
The molecule with the SMILES representation of CO[Si](CCCS)(OC)OC is not toxic in the Aromatase enzyme assay.
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