Datasets:
jablonkagroup
/
sr_hse_tox21-multimodal

Dataset card Data Studio Files
xet
Community
compound_id
string
SMILES
string
toxicity_SR-HSE
int64
split
string
SMILES_ORIGINAL
string
IMAGE
image
SELFIES
string
InChIKey
string
IUPAC
string
template_original
string
template
string
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_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2 is not toxic in the SR-HSE 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-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CNC(=O)/C=C(\C)OP(=O)(OC)OC is not toxic in the Heat shock response 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-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CC=CC(=O)CC is not toxic in the SR-Heat shock response 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-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CC1CCCC(=O)C1=O is not toxic in the SR-HSE assay.
TOX27678
c1cnc2c(n1)CCCC2
0
train
c1cnc2c(n1)CCCC2
[C][=C][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1]
XCZPDOCRSYZOBI-UHFFFAOYSA-N
5,6,7,8-tetrahydroquinoxaline
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of c1cnc2c(n1)CCCC2 is not toxic in the SR-HSE 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
phosphoryltrichloride
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of O=P(Cl)(Cl)Cl is not toxic in the SR-Heat shock response 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-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES Cc1c[nH]c(=S)[nH]c1=O is not toxic in the SR-Heat shock response 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-HSE#not &NULL}{toxicity_SR-HSE__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 SR-Heat shock response assay.
TOX1761
CC(N)CN
0
train
CC(N)CN
[C][C][Branch1][C][N][C][N]
AOHJOMMDDJHIJH-UHFFFAOYSA-N
propane-1,2-diamine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CC(N)CN is not toxic in the SR-Heat shock response 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-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CCC(C)O is not toxic in the SR-HSE 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-HSE#not &NULL}{toxicity_SR-HSE__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 Heat shock response 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_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-] is not toxic in the SR-Heat shock response 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-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 is not toxic in the SR-Heat shock response 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)ethyl2-methylprop-2-enoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES C=C(C)C(=O)OCCNC(C)(C)C is not toxic in the SR-Heat shock response assay.
TOX25083
Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
0
train
Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
[C][C][=C][C][Branch1][C][N][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][N][C][Ring1][Branch2][=C][Ring1][N][C][=C][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][O]
HOUSDILKOJMENG-UHFFFAOYSA-N
1,3-bis(4-amino-2-methylquinolin-6-yl)urea
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 is not toxic in the SR-Heat shock response assay.
TOX25081
O=C(O)c1ccccc1O.Oc1cccc2cccnc12
0
train
O=C(O)c1ccccc1O.Oc1cccc2cccnc12
[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O].[O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1]
GOEKBPHGLUYFOX-UHFFFAOYSA-N
2-hydroxybenzoic acid;quinolin-8-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of O=C(O)c1ccccc1O.Oc1cccc2cccnc12 is not toxic in the Heat shock response assay.
TOX25084
O=C(O)[C@@H](S)[C@H](S)C(=O)O
0
train
O=C(O)[C@@H](S)[C@H](S)C(=O)O
[O][=C][Branch1][C][O][C@@H1][Branch1][C][S][C@H1][Branch1][C][S][C][=Branch1][C][=O][O]
ACTRVOBWPAIOHC-LWMBPPNESA-N
(2R,3R)-2,3-bis(sulfanyl)butanedioic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of O=C(O)[C@@H](S)[C@H](S)C(=O)O is not toxic in the SR-Heat shock response assay.
TOX25088
Cc1ncc(CO)c(CN)c1O
0
train
Cc1ncc(CO)c(CN)c1O
[C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][N][=C][Ring1][#Branch2][O]
NHZMQXZHNVQTQA-UHFFFAOYSA-N
4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES Cc1ncc(CO)c(CN)c1O is not toxic in the SR-Heat shock response 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_SR-HSE#not &NULL}{toxicity_SR-HSE__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 Heat shock response assay.
TOX26652
C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H]([C@@H]2CCNC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O
0
train
C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H]([C@@H]2CCNC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O
[C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][N][C][=Branch1][C][=O][C@H1][Branch1][N][C@@H1][C][C][N][C][Branch1][C][N][=N][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=Branch1][Branch2][=C][/N][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][C][C][N][N][C][Ring2][Ring2][N][=O]
FRXNXDHFQYZYNA-NKPYFLAHSA-N
(3S)-3,6-diamino-N-[[(2S,5S,8Z,11S,15S)-15-amino-11-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]hexanamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H]([C@@H]2CCNC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O is not toxic in the SR-HSE assay.
TOX3546
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
0
train
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
[O][C][C][O][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1]
URKOMYMAXPYINW-UHFFFAOYSA-N
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 is not toxic in the SR-Heat shock response assay.
TOX3542
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
0
train
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]
YECBIJXISLIIDS-UHFFFAOYSA-N
N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 is not toxic in the SR-HSE 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-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of Cc1ncc(CO)c(CO)c1O is not toxic in the Heat shock response assay.
TOX3548
CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
0
train
CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
[C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][N][Ring1][S]
AGMMTXLNIQSRCG-UHFFFAOYSA-N
7-chloro-2-ethyl-4-oxo-2,3-dihydro-1H-quinazoline-6-sulfonamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 is not toxic in the Heat shock response 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_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CC(C)(CO)CO is not toxic in the Heat shock response assay.
TOX7037
O=S1(=O)CCCC1
0
train
O=S1(=O)CCCC1
[O][=S][=Branch1][C][=O][C][C][C][C][Ring1][=Branch1]
HXJUTPCZVOIRIF-UHFFFAOYSA-N
thiolane1,1-dioxide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of O=S1(=O)CCCC1 is not toxic in the SR-HSE 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_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of OCC(CO)(CO)COCC(CO)(CO)CO is not toxic in the Heat shock response 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_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CO[Si](CCCS)(OC)OC is not toxic in the Heat shock response assay.
TOX3727
COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
0
train
COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][=C][Branch2][Ring2][#Branch1][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][#C][N][Branch1][C][C][C][C][Ring2][Ring2][Ring2][C][C][N+1][Ring2][Ring1][#Branch2][Branch1][C][C][C]
JFJZZMVDLULRGK-URLMMPGGSA-O
(1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C is not toxic in the SR-Heat shock response assay.
TOX24421
CC(=O)c1cccnc1
0
train
CC(=O)c1cccnc1
[C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1]
WEGYGNROSJDEIW-UHFFFAOYSA-N
1-pyridin-3-ylethanone
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CC(=O)c1cccnc1 is not toxic in the Heat shock response assay.
TOX24427
O=CN1CCOCC1
0
train
O=CN1CCOCC1
[O][=C][N][C][C][O][C][C][Ring1][=Branch1]
LCEDQNDDFOCWGG-UHFFFAOYSA-N
morpholine-4-carbaldehyde
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES O=CN1CCOCC1 is not toxic in the SR-Heat shock response assay.
TOX24425
COC(=O)CCC(=O)O
0
train
COC(=O)CCC(=O)O
[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
JDRMYOQETPMYQX-UHFFFAOYSA-N
methyl4-hydroxy-4-oxobutanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of COC(=O)CCC(=O)O is not toxic in the SR-HSE assay.
TOX12315
CCCCCCCCn1sc(Cl)c(Cl)c1=O
1
train
CCCCCCCCn1sc(Cl)c(Cl)c1=O
[C][C][C][C][C][C][C][C][N][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][#Branch1][=O]
PORQOHRXAJJKGK-UHFFFAOYSA-N
4,5-dichloro-2-octyl-1,2-thiazol-3-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CCCCCCCCn1sc(Cl)c(Cl)c1=O is toxic in the Heat shock response assay.
TOX29361
O=[Zr](Cl)Cl
0
train
O=[Zr](Cl)Cl
[O][=Zr][Branch1][C][Cl][Cl]
IPCAPQRVQMIMAN-UHFFFAOYSA-L
bis(chloranyl)-oxidanylidene-zirconium
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of O=[Zr](Cl)Cl is not toxic in the Heat shock response assay.
TOX29367
c1ccc2cnncc2c1
0
train
c1ccc2cnncc2c1
[C][=C][C][=C][C][=N][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
LFSXCDWNBUNEEM-UHFFFAOYSA-N
phthalazine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of c1ccc2cnncc2c1 is not toxic in the SR-Heat shock response assay.
TOX13402
O=P(O)(OCc1ccccc1)OCc1ccccc1
0
train
O=P(O)(OCc1ccccc1)OCc1ccccc1
[O][=P][Branch1][C][O][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
HDFFVHSMHLDSLO-UHFFFAOYSA-N
dibenzylhydrogenphosphate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of O=P(O)(OCc1ccccc1)OCc1ccccc1 is not toxic in the Heat shock response assay.
TOX21550
CC(C)=CCC[C@H](C)CCO
0
train
CC(C)=CCC[C@H](C)CCO
[C][C][Branch1][C][C][=C][C][C][C@H1][Branch1][C][C][C][C][O]
QMVPMAAFGQKVCJ-JTQLQIEISA-N
(3S)-3,7-dimethyloct-6-en-1-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CC(C)=CCC[C@H](C)CCO is not toxic in the SR-Heat shock response assay.
TOX5861
Nc1ccccc1C(=O)OCCc1ccccc1
0
train
Nc1ccccc1C(=O)OCCc1ccccc1
[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
PXWNBAGCFUDYBE-UHFFFAOYSA-N
2-phenylethyl 2-aminobenzoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of Nc1ccccc1C(=O)OCCc1ccccc1 is not toxic in the SR-Heat shock response assay.
TOX6802
CC(C)CC(O)CC(C)C
0
train
CC(C)CC(O)CC(C)C
[C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][C]
HXQPUEQDBSPXTE-UHFFFAOYSA-N
2,6-dimethylheptan-4-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CC(C)CC(O)CC(C)C is not toxic in the SR-Heat shock response assay.
TOX24916
C=C(C)C(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C
0
train
C=C(C)C(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C]
NXBXJOWBDCQIHF-UHFFFAOYSA-N
2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of C=C(C)C(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C is not toxic in the Heat shock response assay.
TOX26266
CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2
0
train
CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][S]
LWUDDYHYYNNIQI-ZDUSSCGKSA-N
tert-butyl(7S)-14-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2 is not toxic in the Heat shock response assay.
TOX27241
O=C1NC(=O)C(=O)C(=O)N1
0
train
O=C1NC(=O)C(=O)C(=O)N1
[O][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=Branch2]
HIMXGTXNXJYFGB-UHFFFAOYSA-N
1,3-diazinane-2,4,5,6-tetrone
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES O=C1NC(=O)C(=O)C(=O)N1 is not toxic in the SR-HSE assay.
TOX27244
OCCCC1CCCCC1
0
train
OCCCC1CCCCC1
[O][C][C][C][C][C][C][C][C][C][Ring1][=Branch1]
CLYAQFSQLQTVNO-UHFFFAOYSA-N
3-cyclohexylpropan-1-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of OCCCC1CCCCC1 is not toxic in the SR-HSE assay.
TOX27249
CCc1cc(C2=C(C(=O)[O-])N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2
0
train
CCc1cc(C2=C(C(=O)[O-])N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2
[C][C][C][=C][C][Branch2][Ring2][#C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][#C][O][C][O][Ring1][Branch1]
YMGQBWRXNCAABF-UHFFFAOYSA-M
4-(7-ethyl-1,3-benzodioxol-5-yl)-1,1-bis(oxidanylidene)-2-[2-(trifluoromethyl)phenyl]-1lambda6,2-benzothiazine-3-carboxylate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CCc1cc(C2=C(C(=O)[O-])N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2 is not toxic in the Heat shock response assay.
TOX1232
O=S(=O)([O-])c1ccc2c(/N=N\c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1
0
train
O=S(=O)([O-])c1ccc2c(/N=N\c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1
[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][O][/N][=N][\C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C]
IRPXADUBAQAOKL-DQRAZIAOSA-K
3-oxidanyl-4-[(Z)-(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES O=S(=O)([O-])c1ccc2c(/N=N\c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1 is not toxic in the SR-HSE assay.
TOX4097
CCCCOCCO
0
train
CCCCOCCO
[C][C][C][C][O][C][C][O]
POAOYUHQDCAZBD-UHFFFAOYSA-N
2-butan-1-yloxyethanol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CCCCOCCO is not toxic in the Heat shock response assay.
TOX6059
N#CCCC#N
0
train
N#CCCC#N
[N][#C][C][C][C][#N]
IAHFWCOBPZCAEA-UHFFFAOYSA-N
butanedinitrile
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of N#CCCC#N is not toxic in the SR-HSE assay.
TOX892
Cc1ncc([N+](=O)[O-])n1CCO
0
train
Cc1ncc([N+](=O)[O-])n1CCO
[C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][O]
VAOCPAMSLUNLGC-UHFFFAOYSA-N
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES Cc1ncc([N+](=O)[O-])n1CCO is not toxic in the Heat shock response assay.
TOX1575
CC(Cl)(Cl)C(=O)O
0
train
CC(Cl)(Cl)C(=O)O
[C][C][Branch1][C][Cl][Branch1][C][Cl][C][=Branch1][C][=O][O]
NDUPDOJHUQKPAG-UHFFFAOYSA-N
2,2-dichloropropanoicacid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CC(Cl)(Cl)C(=O)O is not toxic in the SR-HSE assay.
TOX1577
O=C(CCl)CCl
0
train
O=C(CCl)CCl
[O][=C][Branch1][Ring1][C][Cl][C][Cl]
SUNMBRGCANLOEG-UHFFFAOYSA-N
1,3-dichloropropan-2-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of O=C(CCl)CCl is not toxic in the SR-HSE assay.
TOX1576
CC(=O)C(Cl)Cl
0
train
CC(=O)C(Cl)Cl
[C][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl]
CSVFWMMPUJDVKH-UHFFFAOYSA-N
1,1-dichloropropan-2-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CC(=O)C(Cl)Cl is not toxic in the SR-HSE assay.
TOX28595
Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1
0
train
Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring1][P]
RFWZESUMWJKKRN-UHFFFAOYSA-N
3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1 is not toxic in the Heat shock response assay.
TOX24633
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
0
train
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O]
NDDAHWYSQHTHNT-UHFFFAOYSA-N
4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylcyclohexa-1,3,5-triene-1-carboxamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 is not toxic in the SR-Heat shock response assay.
TOX24631
CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
0
train
CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2]
VEMDQCGHZNXORX-UHFFFAOYSA-N
3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 is not toxic in the SR-HSE assay.
TOX1863
CCOC(=O)CC(=O)OCC
0
train
CCOC(=O)CC(=O)OCC
[C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][C]
IYXGSMUGOJNHAZ-UHFFFAOYSA-N
diethyl propanedioate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CCOC(=O)CC(=O)OCC is not toxic in the SR-Heat shock response assay.
TOX28738
COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl
1
train
COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring2][Ring1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]
WTOVRSWDBLIFHU-UHFFFAOYSA-N
5-O-methyl 3-O-propan-2-yl 2-(carbamoyloxymethyl)-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl is toxic in the Heat shock response assay.
TOX27815
CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
0
train
CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
[C][C][N][C][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O]
XFDJYSQDBULQSI-UHFFFAOYSA-N
1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O is not toxic in the SR-Heat shock response assay.
TOX4810
Clc1ccccn1
0
train
Clc1ccccn1
[Cl][C][=C][C][=C][C][=N][Ring1][=Branch1]
OKDGRDCXVWSXDC-UHFFFAOYSA-N
2-chloropyridine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of Clc1ccccn1 is not toxic in the SR-Heat shock response assay.
TOX6240
CCC(=O)/C=C/C1C(C)=CCCC1(C)C
0
train
CCC(=O)/C=C/C1C(C)=CCCC1(C)C
[C][C][C][=Branch1][C][=O][/C][=C][/C][C][Branch1][C][C][=C][C][C][C][Ring1][#Branch1][Branch1][C][C][C]
VPKMGDRERYMTJX-CMDGGOBGSA-N
(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CCC(=O)/C=C/C1C(C)=CCCC1(C)C is not toxic in the SR-HSE assay.
TOX2008
CCCCCCCCCO
0
train
CCCCCCCCCO
[C][C][C][C][C][C][C][C][C][O]
ZWRUINPWMLAQRD-UHFFFAOYSA-N
nonan-1-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CCCCCCCCCO is not toxic in the Heat shock response assay.
TOX2009
CCCCCCNCCCCCC
0
train
CCCCCCNCCCCCC
[C][C][C][C][C][C][N][C][C][C][C][C][C]
PXSXRABJBXYMFT-UHFFFAOYSA-N
N-hexylhexan-1-amine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CCCCCCNCCCCCC is not toxic in the SR-Heat shock response assay.
TOX2004
ClCCCCl
0
train
ClCCCCl
[Cl][C][C][C][Cl]
YHRUOJUYPBUZOS-UHFFFAOYSA-N
1,3-dichloropropane
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of ClCCCCl is not toxic in the SR-Heat shock response assay.
TOX2006
CCCCCCOC(C)=O
0
train
CCCCCCOC(C)=O
[C][C][C][C][C][C][O][C][Branch1][C][C][=O]
AOGQPLXWSUTHQB-UHFFFAOYSA-N
hexylacetate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CCCCCCOC(C)=O is not toxic in the Heat shock response assay.
TOX2001
CCOC(C)=O
0
train
CCOC(C)=O
[C][C][O][C][Branch1][C][C][=O]
XEKOWRVHYACXOJ-UHFFFAOYSA-N
ethylacetate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CCOC(C)=O is not toxic in the Heat shock response assay.
TOX5050
NCCNCCN
0
train
NCCNCCN
[N][C][C][N][C][C][N]
RPNUMPOLZDHAAY-UHFFFAOYSA-N
N'-(2-aminoethyl)ethane-1,2-diamine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES NCCNCCN is not toxic in the SR-Heat shock response assay.
TOX5051
CCOP(=O)(CC)OCC
0
train
CCOP(=O)(CC)OCC
[C][C][O][P][=Branch1][C][=O][Branch1][Ring1][C][C][O][C][C]
AATNZNJRDOVKDD-UHFFFAOYSA-N
1-diethoxyphosphorylethane
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CCOP(=O)(CC)OCC is not toxic in the SR-HSE assay.
TOX39
CNC(=O)ON=CC(C)(C)SC
0
train
CNC(=O)ON=CC(C)(C)SC
[C][N][C][=Branch1][C][=O][O][N][=C][C][Branch1][C][C][Branch1][C][C][S][C]
QGLZXHRNAYXIBU-UHFFFAOYSA-N
[(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CNC(=O)ON=CC(C)(C)SC is not toxic in the SR-Heat shock response assay.
TOX703
NN
0
train
NN
[N][N]
OAKJQQAXSVQMHS-UHFFFAOYSA-N
hydrazine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of NN is not toxic in the SR-HSE assay.
TOX707
NNc1nc(-c2ccccc2)cs1
1
train
NNc1nc(-c2ccccc2)cs1
[N][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O]
VTOUNUQLXMNNMQ-UHFFFAOYSA-N
(4-phenyl-1,3-thiazol-2-yl)hydrazine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of NNc1nc(-c2ccccc2)cs1 is toxic in the Heat shock response assay.
TOX14456
Cc1ccccc1CO[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2
0
train
Cc1ccccc1CO[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C@H1][C][C@][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C@@][Ring1][=Branch2][Branch1][C][C][O][Ring1][=Branch2]
QMTNOLKHSWIQBE-KSZLIROESA-N
(1R,2S,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES Cc1ccccc1CO[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2 is not toxic in the Heat shock response assay.
TOX2563
CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
1
train
CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
[C][C][C][S][C][=C][C][=C][NH1][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=N][C][Ring1][#Branch2][=C][Ring1][=C]
HXHWSAZORRCQMX-UHFFFAOYSA-N
methylN-(5-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 is toxic in the SR-Heat shock response assay.
TOX12437
O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12
0
train
O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12
[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
JXTHEWSKYLZVJC-UHFFFAOYSA-N
6-(naphthalen-1-ylcarbamoyl)cyclohexa-1,3,5-triene-1-carboxylicacid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12 is not toxic in the Heat shock response assay.
TOX28847
CCC(=O)OC1(c2ccccc2)CCN(C)CC1
0
train
CCC(=O)OC1(c2ccccc2)CCN(C)CC1
[C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=N]
BCQMRZRAWHNSBF-UHFFFAOYSA-N
(1-methyl-4-phenylpiperidin-4-yl) propanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CCC(=O)OC1(c2ccccc2)CCN(C)CC1 is not toxic in the SR-Heat shock response assay.
TOX22559
COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
0
train
COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
[C][O][C][=C][C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1][=C][C][=C][Ring1][=N][O][C][Branch1][C][F][F]
HJMQDJPMQIHLPB-UHFFFAOYSA-N
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1H-pyridazin-6-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F is not toxic in the SR-Heat shock response assay.
TOX833
COC(C)(C)C
0
train
COC(C)(C)C
[C][O][C][Branch1][C][C][Branch1][C][C][C]
BZLVMXJERCGZMT-UHFFFAOYSA-N
2-methoxy-2-methylpropane
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of COC(C)(C)C is not toxic in the Heat shock response assay.
TOX835
COC(=O)NN
0
train
COC(=O)NN
[C][O][C][=Branch1][C][=O][N][N]
WFJRIDQGVSJLLH-UHFFFAOYSA-N
methyl N-aminocarbamate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES COC(=O)NN is not toxic in the Heat shock response assay.
TOX26076
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
0
train
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
[C][C][C][C][=N][N][Branch1][C][C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][O][C][C][=N][C][Ring2][Ring1][=C][=Ring2][Ring1][#Branch2].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
DEIYFTQMQPDXOT-UHFFFAOYSA-N
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O is not toxic in the SR-Heat shock response assay.
TOX4875
O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1
0
train
O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1
[O][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][O][Ring1][Ring1]
XFUOBHWPTSIEOV-UHFFFAOYSA-N
bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1 is not toxic in the Heat shock response assay.
TOX4878
N#CC1(O)CCCCC1
0
train
N#CC1(O)CCCCC1
[N][#C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1]
ZDBRPNZOTCHLSP-UHFFFAOYSA-N
1-hydroxycyclohexane-1-carbonitrile
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES N#CC1(O)CCCCC1 is not toxic in the SR-Heat shock response assay.
TOX8956
CCCCCCCCCCCCCCCCCCOCC(O)CO
0
train
CCCCCCCCCCCCCCCCCCOCC(O)CO
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][Branch1][C][O][C][O]
OGBUMNBNEWYMNJ-UHFFFAOYSA-N
3-octadecoxypropane-1,2-diol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CCCCCCCCCCCCCCCCCCOCC(O)CO is not toxic in the SR-Heat shock response assay.
TOX7528
CSCCC=O
0
train
CSCCC=O
[C][S][C][C][C][=O]
CLUWOWRTHNNBBU-UHFFFAOYSA-N
3-methylsulfanylpropan-1-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CSCCC=O is not toxic in the SR-HSE assay.
TOX7832
CCCCC(CC)COC(=O)Cl
0
train
CCCCC(CC)COC(=O)Cl
[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][Cl]
RTGLJCSUKOLTEM-UHFFFAOYSA-N
2-ethylhexylcarbonochloridate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CCCCC(CC)COC(=O)Cl is not toxic in the Heat shock response assay.
TOX7522
CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1
0
train
CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1
[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][S]
IYAZLDLPUNDVAG-UHFFFAOYSA-N
6-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3,5-trien-1-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1 is not toxic in the SR-Heat shock response assay.
TOX14877
Cc1cc(C)nc(Nc2ccccc2)n1
0
train
Cc1cc(C)nc(Nc2ccccc2)n1
[C][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C]
ZLIBICFPKPWGIZ-UHFFFAOYSA-N
4,6-dimethyl-N-phenylpyrimidin-2-amine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES Cc1cc(C)nc(Nc2ccccc2)n1 is not toxic in the SR-Heat shock response assay.
TOX14872
Nc1cnn(-c2ccccc2)c(=O)c1Cl
0
train
Nc1cnn(-c2ccccc2)c(=O)c1Cl
[N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Cl]
WYKYKTKDBLFHCY-UHFFFAOYSA-N
5-amino-4-chloro-2-phenylpyridazin-3-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES Nc1cnn(-c2ccccc2)c(=O)c1Cl is not toxic in the Heat shock response assay.
TOX27659
CCCCCC=CCC(=O)OC
0
train
CCCCCC=CCC(=O)OC
[C][C][C][C][C][C][=C][C][C][=Branch1][C][=O][O][C]
MTDCXFZGUVZRSQ-UHFFFAOYSA-N
methyl non-3-enoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CCCCCC=CCC(=O)OC is not toxic in the SR-Heat shock response assay.
TOX27651
CCCCCCCCC(=O)OCC
0
train
CCCCCCCCC(=O)OCC
[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
BYEVBITUADOIGY-UHFFFAOYSA-N
ethyl nonanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CCCCCCCCC(=O)OCC is not toxic in the Heat shock response assay.
TOX27657
CCCCCCC(O)CCOC(C)=O
0
train
CCCCCCC(O)CCOC(C)=O
[C][C][C][C][C][C][C][Branch1][C][O][C][C][O][C][Branch1][C][C][=O]
RTYFAKSWXDNPPU-UHFFFAOYSA-N
3-hydroxynonylacetate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CCCCCCC(O)CCOC(C)=O is not toxic in the SR-HSE assay.
TOX27656
C=CCCCCCCCCO
0
train
C=CCCCCCCCCO
[C][=C][C][C][C][C][C][C][C][C][O]
QGFSQVPRCWJZQK-UHFFFAOYSA-N
dec-9-en-1-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES C=CCCCCCCCCO is not toxic in the SR-Heat shock response assay.
TOX27387
CC(=O)NC1(c2cccc(F)c2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(c3ccccc3)C(=O)CO2)CC1.O=C(O)CCC(=O)O
0
train
CC(=O)NC1(c2cccc(F)c2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(c3ccccc3)C(=O)CO2)CC1.O=C(O)CCC(=O)O
[C][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][N][Branch2][Ring2][=Branch2][C][C][C@@][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][Ring2][Ring1][Branch1][C][C][Ring2][Ring2][Ring2].[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O]
XGCWGIQCKROJJU-YNMZEGNTSA-N
butanedioic acid;N-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CC(=O)NC1(c2cccc(F)c2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(c3ccccc3)C(=O)CO2)CC1.O=C(O)CCC(=O)O is not toxic in the SR-Heat shock response assay.
TOX27385
COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1
0
train
COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1
[C][O][C][C][O][C][=C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=Ring2][Ring1][N][C][=N][Ring2][Ring1][S]
YREBJGUGKMXPGE-UHFFFAOYSA-N
1-[2-[(5-chloropyridin-2-yl)amino]-2-oxoethyl]-5-(2-methoxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-c]pyridine-2-carboxamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1 is not toxic in the SR-HSE assay.
TOX26388
Nc1nc(N)c(-c2ccccc2)s1
0
train
Nc1nc(N)c(-c2ccccc2)s1
[N][C][=N][C][Branch1][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N]
UPOYFZYFGWBUKL-UHFFFAOYSA-N
5-phenyl-1,3-thiazole-2,4-diamine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES Nc1nc(N)c(-c2ccccc2)s1 is not toxic in the SR-HSE assay.
TOX26384
COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1
0
train
COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1]
PSWBKVWMVVCATC-UHFFFAOYSA-N
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-morpholin-4-ylethanone
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1 is not toxic in the Heat shock response assay.
TOX26385
Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12
0
train
Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12
[C][C][=C][Branch1][C][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1][Ring1][=C]
LOCIGFDPZFJXFT-UHFFFAOYSA-N
2-(dimethylamino)ethyl 1-[2-(dimethylamino)ethyl]-2,3-dimethylindole-5-carboxylate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12 is not toxic in the SR-HSE assay.
TOX26386
COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O
1
train
COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O
[C][O][C][=C][C][Branch2][Ring1][=N][C][=C][C][C][C][C][=Branch1][P][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][Ring1][S][=O][=C][C][=C][Ring2][Ring1][Branch2][O]
DHKKONBXGAAFTB-UHFFFAOYSA-N
2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O is toxic in the Heat shock response assay.
TOX27035
CCCCCCC/C=C/C=O
0
train
CCCCCCC/C=C/C=O
[C][C][C][C][C][C][C][/C][=C][/C][=O]
MMFCJPPRCYDLLZ-CMDGGOBGSA-N
(E)-dec-2-enal
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CCCCCCC/C=C/C=O is not toxic in the SR-HSE assay.
TOX27037
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F
0
train
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][Branch1][C][Cl][=C][Ring1][P][C][O][C][C][Branch1][C][F][Branch1][C][F][F]
IUQAXCIUEPFPSF-UHFFFAOYSA-N
2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F is not toxic in the SR-HSE assay.
TOX27538
O=C(OCCCCCOC(=O)c1ccccc1)c1ccccc1
0
train
O=C(OCCCCCOC(=O)c1ccccc1)c1ccccc1
[O][=C][Branch2][Ring1][Ring2][O][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
UMNVFYKZOXQOLL-UHFFFAOYSA-N
5-benzoyloxypentyl benzoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES O=C(OCCCCCOC(=O)c1ccccc1)c1ccccc1 is not toxic in the SR-Heat shock response assay.
TOX4674
CCCCOCCOCCSC#N
0
train
CCCCOCCOCCSC#N
[C][C][C][C][O][C][C][O][C][C][S][C][#N]
JVGPVVUTUMQJKL-UHFFFAOYSA-N
2-(2-butoxyethoxy)ethylthiocyanate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CCCCOCCOCCSC#N is not toxic in the SR-HSE assay.
TOX2829
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
0
train
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][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][Branch1][Ring1][O][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][S][Branch1][C][C][O]
AGOYDEPGAOXOCK-LERDGGEFSA-N
(3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} is {toxicity_SR-HSE#not &NULL}{toxicity_SR-HSE__names__adjective}.
The molecule with the SMILES representation of CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O is not toxic in the SR-Heat shock response assay.