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 |
|---|---|---|---|---|---|---|---|---|---|---|
TOX1546 | O=C(O)CCCl | 0 | train | O=C(O)CCCl | [O][=C][Branch1][C][O][C][C][Cl] | QEYMMOKECZBKAC-UHFFFAOYSA-N | 3-chloropropanoicacid | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the NR-Aromatase enzyme assay?
Constraint: You must select none, one or more options from a or b without using any other words.
Options:
(a) O=C(O)CCCl
(b) N#CSCc1ccccc1
Answer: a, b |
|
TOX29129 | OCCCCCCCCCCCCBr | 0 | train | OCCCCCCCCCCCCBr | [O][C][C][C][C][C][C][C][C][C][C][C][C][Br] | ASIDMJNTHJYVQJ-UHFFFAOYSA-N | 12-bromododecan-1-ol | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, or c without using any other words.
Options:
a.) CCCCNCCCC
b.) CC/C=C\CCOC(=O)CC
c.) OCCCCCCCCCCCCBr
Answer: a, b, c |
|
TOX29 | C=CC#N | 0 | train | C=CC#N | [C][=C][C][#N] | NLHHRLWOUZZQLW-UHFFFAOYSA-N | prop-2-enenitrile | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, or c without using any additional words.
Options:
a) C=CC#N
b) NC(CCC(=O)O)C(=O)O
c) Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C
Answer: a, b |
|
TOX933 | NNC(=O)c1cccnc1 | 0 | train | NNC(=O)c1cccnc1 | [N][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | KFUSANSHCADHNJ-UHFFFAOYSA-N | pyridine-3-carbohydrazide | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, c, or d without using any additional words.
Options:
[a] NNC(=O)c1cccnc1
[b] CC(=O)OCCC1CCCCC1
[c] COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1
[d] CCOC(=O)CC(C(C)=O)C(C)=O
Answer: a, b, d |
|
TOX24742 | NCCOCCOCCN | 0 | train | NCCOCCOCCN | [N][C][C][O][C][C][O][C][C][N] | IWBOPFCKHIJFMS-UHFFFAOYSA-N | 2-[2-(2-aminoethoxy)ethoxy]ethanamine | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, c, d, or e without using any other words.
Options:
a: NCCOCCOCCN
b: C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl
c: Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
d: C1CCN(CN2CCCCC2)CC1
e: CCCCCCCCCCCCCCCC(=O)OC(C)C
Answer: a, b, c, d, e |
|
TOX9240 | C=C[Si](OC)(OC)OC | 0 | train | C=C[Si](OC)(OC)OC | [C][=C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C] | NKSJNEHGWDZZQF-UHFFFAOYSA-N | ethenyl(trimethoxy)silane | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the Aromatase enzyme assay?
Constraint: You must select none, one or more options from a or b without using any other words.
Options:
a. C=C[Si](OC)(OC)OC
b. C/C=C/C=C/C(=O)O
Answer: a, b |
|
TOX28662 | CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 | 0 | train | CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=N][=C][Ring1][P] | ZVXBAHLOGZCFTP-UHFFFAOYSA-N | 7-(2-ethoxy-2-oxoethoxy)-2-phenylchromen-4-one | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the Aromatase enzyme assay?
Constraint: You must select none, one or more options from a or b without using any additional words.
Options:
a) CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1
b) NCc1ccccc1Sc1ccccc1CO
Answer: a, b |
|
TOX4376 | CCCSC(=O)N(CCC)CCC | 0 | train | CCCSC(=O)N(CCC)CCC | [C][C][C][S][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C] | OKUGPJPKMAEJOE-UHFFFAOYSA-N | S-propyl N,N-dipropylcarbamothioate | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, or c without using any additional words.
Options:
a.) Cc1cccc[n+]1[O-]
b.) CCCSC(=O)N(CCC)CCC
c.) Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Answer: a, b, c |
|
TOX7397 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O | 0 | train | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O | [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@H1][O][C][C@H1][Branch1][C][O][C@H1][Ring1][=Branch1][O] | NWGKJDSIEKMTRX-AAZCQSIUSA-N | [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl](Z)-octadec-9-enoate | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the NR-Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, c, or d without using any additional words.
Options:
(a) CCCCC/C=C\CCC=O
(b) CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O
(c) NC(=O)c1ccccc1N
(d) CC(=O)C(C)C
Answer: a, b, c, d |
|
TOX9668 | O=[N+]([O-])[O-].[NH4+] | 0 | train | O=[N+]([O-])[O-].[NH4+] | [O][=N+1][Branch1][C][O-1][O-1].[NH4+1] | DVARTQFDIMZBAA-UHFFFAOYSA-O | azanium;nitrate | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, c, or d without using any other words.
Options:
a. CCCCCCCCCC[N+](C)(C)[O-]
b. O=[N+]([O-])[O-].[NH4+]
c. COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
d. COC(=O)OC
Answer: a, b, c, d |
|
TOX21490 | C/C=C(\C)C(C)=O | 0 | train | C/C=C(\C)C(C)=O | [C][/C][=C][Branch1][C][\C][C][Branch1][C][C][=O] | ZAMCMCQRTZKGDX-SNAWJCMRSA-N | (E)-3-methylpent-3-en-2-one | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, c, or d without using any additional words.
Options:
a C=C(C)C(=O)OCC1CO1
b C/C=C(\C)C(C)=O
c COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
d Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
Answer: a, b, d |
|
TOX7386 | C=CC(=O)OCCCCCCCC(C)C | 0 | train | C=CC(=O)OCCCCCCCC(C)C | [C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Branch1][C][C][C] | LVGFPWDANALGOY-UHFFFAOYSA-N | 8-methyl-1-prop-2-enoyloxynonane | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the Aromatase enzyme assay?
Constraint: You must select none, one or more options from a or b without using any additional words.
Options:
a C=CC(=O)OCCCCCCCC(C)C
b CCOC(=O)/C=C/C(=O)OCC
Answer: a, b |
|
TOX27558 | C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 | train | C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F] | CDXFIRXEAJABAZ-UHFFFAOYSA-N | 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl2-methylprop-2-enoate | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the NR-Aromatase enzyme assay?
Constraint: You must select none, one or more options from a or b without using any additional words.
Options:
(a) O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
(b) C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Answer: a, b |
|
TOX22498 | c1ccc([Bi](c2ccccc2)c2ccccc2)cc1 | 0 | train | c1ccc([Bi](c2ccccc2)c2ccccc2)cc1 | [C][=C][C][=C][Branch2][Ring1][Ring2][Bi][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | ZHXAZZQXWJJBHA-UHFFFAOYSA-N | triphenylbismuthane | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the NR-Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, c, d, or e without using any other words.
Options:
a) CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-]
b) O=C(Cl)CCl
c) C[N+]1(CC2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1
d) Cc1ccccc1CCl
e) c1ccc([Bi](c2ccccc2)c2ccccc2)cc1
Answer: a, b, c, d, e |
|
TOX16496 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC | 0 | train | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC | [C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C][C] | WWYNJERNGUHSAO-XUDSTZEESA-N | (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, or c without using any other words.
Options:
[a] CCc1cccc(C)c1N
[b] Nc1nc2ccc([N+](=O)[O-])cc2s1
[c] C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
Answer: a, b, c |
|
TOX24972 | C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C | 0 | train | C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C] | LRZPQLZONWIQOJ-UHFFFAOYSA-N | 10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the NR-Aromatase enzyme assay?
Constraint: You must select none, one or more options from a or b without using any other words.
Options:
(a) C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C
(b) CC(=O)CCC=C(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
Answer: a, b |
|
TOX1751 | OCC(F)(F)F | 0 | train | OCC(F)(F)F | [O][C][C][Branch1][C][F][Branch1][C][F][F] | RHQDFWAXVIIEBN-UHFFFAOYSA-N | 2,2,2-trifluoroethanol | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, c, or d without using any additional words.
Options:
a: CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
b: OCC(F)(F)F
c: O=S(=O)([O-])c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3S(=O)(=O)[O-])cc2)cc1
d: C=Cc1cccc(C)c1
Answer: a, b, c, d |
|
TOX5671 | C=CC(C)=O | 0 | train | C=CC(C)=O | [C][=C][C][Branch1][C][C][=O] | FUSUHKVFWTUUBE-UHFFFAOYSA-N | but-3-en-2-one | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the NR-Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, or c without using any additional words.
Options:
a: C=CC(C)=O
b: C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
c: CCN(CCN)c1cccc(C)c1
Answer: a, b, c |
|
TOX21681 | O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1 | 0 | train | O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][O][/N][=C][/C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1] | XTFNPKDYCLFGPV-OMCISZLKSA-N | 2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the NR-Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, c, d, or e without using any other words.
Options:
a.) CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
b.) O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1
c.) CC1(C)CCC(NC(=O)[C@@H](N)CCC(=O)O)CC1
d.) N#CCCOCCOCCC#N
e.) C[C@@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
Answer: a, b, c, d, e |
|
TOX10787 | Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 | 0 | train | Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][Ring1][Ring1] | NQDJXKOVJZTUJA-UHFFFAOYSA-N | 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the Aromatase enzyme assay?
Constraint: You must select none, one or more options from a or b without using any additional words.
Options:
a. O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21
b. Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
Answer: a, b |
|
TOX26702 | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 | 0 | train | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 | [C][O][/N][=C][Branch2][Ring2][=N][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][=C][C][S][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][S][C@H1][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1] | ZBHXIWJRIFEVQY-IHMPYVIRSA-N | (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the NR-Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, c, d, or e without using any additional words.
Options:
a. O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
b. CNC(=O)ON=C(SC)C(=O)N(C)C
c. CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1
d. C1=COCCC1
e. CC(=O)CC(=O)c1ccccc1
Answer: a, b, c, d, e |
|
TOX22061 | CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C | 0 | train | CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C | [C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C] | KGEKLUUHTZCSIP-FOGDFJRCSA-N | [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the Aromatase enzyme assay?
Constraint: You must select none, one or more options from a or b without using any additional words.
Options:
a) CCN(CC)C1CCCCC1
b) CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
Answer: a, b |
|
TOX26003 | CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | 0 | train | CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | [C][N][Branch1][C][C][C][C][C][C@@][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring2][Ring1][C] | WSEQXVZVJXJVFP-FQEVSTJZSA-N | (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the NR-Aromatase enzyme assay?
Constraint: You must select none, one or more options from a or b without using any additional words.
Options:
a COc1cccc2sc(N)nc12
b CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
Answer: a, b |
|
TOX3600 | O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 | 0 | train | O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 | [O][=C][C][C@@H1][O][C][C][=C][C][N][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C@H1][Ring1][=Branch2][C@H1][Ring2][Ring1][Ring1][C@H1][Ring1][S][C][C@H1][Ring1][S][Ring1][=N] | QMGVPVSNSZLJIA-FVWCLLPLSA-N | (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the NR-Aromatase enzyme assay?
Constraint: You must select none, one or more options from a or b without using any other words.
Options:
a: O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
b: CCOc1ccccc1O
Answer: a, b |
|
TOX4845 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 0 | train | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][=Branch2] | IAKHMKGGTNLKSZ-INIZCTEOSA-N | N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the NR-Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, c, or d without using any other words.
Options:
(a) COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
(b) CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
(c) O=C(O)COc1cc(Cl)c(Cl)cc1Cl
(d) Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
Answer: a, c, d |
|
TOX13058 | Nn1cnnc1 | 0 | train | Nn1cnnc1 | [N][N][C][=N][N][=C][Ring1][Branch1] | FMCUPJKTGNBGEC-UHFFFAOYSA-N | 1,2,4-triazol-4-amine | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the NR-Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, c, d, or e without using any additional words.
Options:
a. Nc1ccc(O)c(N)c1
b. CN(C)C(=O)Nc1ccccc1
c. CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
d. CC/C=C\CC/C=C/C(OCC)OCC
e. Nn1cnnc1
Answer: a, b, d, e |
|
TOX357 | N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 | 0 | train | N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 | [N][=C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][Branch2][Ring1][N] | BBDAGFIXKZCXAH-CCXZUQQUSA-N | (2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, c, d, or e without using any additional words.
Options:
a: COc1ccc(C=O)cc1
b: COc1cccc(OC)c1
c: CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC
d: N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12
e: CCOP(=S)(CC)Sc1ccccc1
Answer: a, b, c, d |
|
TOX27511 | CCCCCCCCCCCCCCCC(=O)OCC | 0 | train | CCCCCCCCCCCCCCCC(=O)OCC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C] | XIRNKXNNONJFQO-UHFFFAOYSA-N | ethylhexadecanoate | Task: Please answer the multiple choice question.
Question: Which molecules are {toxicity_NR-Aromatase#not &NULL}{toxicity_NR-Aromatase__names__adjective}?
Constraint: You must select none, one or more options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%toxicity_NR-Aromatase%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Which molecules are not toxic in the NR-Aromatase enzyme assay?
Constraint: You must select none, one or more options from a, b, c, or d without using any other words.
Options:
a.) CCNCC
b.) CCCCCCCCCCCCCCCC(=O)OCC
c.) O=C1[N-]C(=O)c2ccccc21
d.) O=C(NS(=O)(=O)/C=C/c1cccs1)c1ccc(F)cc1Br
Answer: a, b, c, d |
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