compound_name
stringclasses 136
values | SMILES
stringclasses 135
values | permeability
float64 -7.39
-3.78
| split
stringclasses 1
value | SMILES_ORIGINAL
stringclasses 135
values | IMAGE
imagewidth (px) 300
300
| SELFIES
stringclasses 135
values | InChIKey
stringclasses 135
values | IUPAC
stringclasses 135
values | template_original
stringclasses 16
values | template
stringlengths 67
724
|
|---|---|---|---|---|---|---|---|---|---|---|
5'-L-isoleucyl-floxuridine | CCC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O | -5.59088 | test | CCC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O | [C][C][C][Branch1][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C@@H1][O][C@H1][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C@H1][Ring1][=C][O] | MTZBZYAJEXXVEX-IZDQBGMHSA-N | [(2S,3R,5S)-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl2-azanyl-3-methyl-pentanoate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
(a) COC(=O)c1cc(OC)c2c(c1-c1c(CO)cc(OC)c3c1OCO3)OCO2
(b) CC(=O)Nc1ccc(O)cc1
(c) CCC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
(d) COC(=O)C1CCN(C(=O)CC(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
(e) CC(=O)NCC(=O)NCCc1ccccc1
Answer: c |
|
Icariin | COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 | -6.229206 | test | COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 | [C][O][C][=C][C][=C][Branch2][=Branch1][#Branch2][C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][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][C][Branch1][C][O][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring2][Ring1][=N][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C][=C][Ring2][Ring2][=C] | TZJALUIVHRYQQB-NVSFNVNISA-N | 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
a) COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1
b) Cn1c(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)cc(=O)n(C)c1=O
c) CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
d) COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)nc(-c3ccc(F)cc3)nc2c1
e) COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1
Answer: e |
|
MEN14268 | O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2s1 | -5.047879 | test | O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2s1 | [O][=C][Branch2][Ring2][=C][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | UUYFYCJBQNCVMV-VWLOTQADSA-N | N-[1-[[(2S)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
[a] O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2s1
[b] COc1c2ccoc2c(OCC2OC2(C)C)c2oc(=O)ccc12
[c] CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
Answer: a |
|
MEN14745 | O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2o1 | -5.220924 | test | O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2o1 | [O][=C][Branch2][Ring2][=C][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | WUPBILRCQRTNRF-RUZDIDTESA-N | N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, or c without using any other words.
Options:
a. O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2o1
b. COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
c. CNCCN[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2F)CC1)C(C)C
Answer: a |
|
12d | Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1 | -5.959303 | test | Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1 | [C][N][C][=N][C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][C] | IDHGAQOVWWBGFK-UHFFFAOYSA-N | N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
a. C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
b. Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
c. CC(NC(=O)C(N)CC(N)=O)C(N)=O
d. COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
Answer: b |
|
25a | O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCC(=O)N2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1 | -5.769776 | test | O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCC(=O)N2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1 | [O][=C][Branch2][Branch1][N][N][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][C][Ring2][Ring2][Ring2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | QWEZKFRCENTWML-SSEXGKCCSA-N | N-[1-[[(2R)-1-[[4-(4-morpholin-4-ylpiperidin-1-yl)-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
a COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2
b O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCC(=O)N2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
c NC(N)=NN=Cc1c(Cl)cccc1Cl
d CNS(=O)(=O)c1ccc(Cl)cc1
e CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(C)=O
Answer: b |
|
(E)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl linoleate (1) | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1 | -4.849852 | test | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1 | [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | FGOKPUICGOMSAS-ACSZUUMQSA-N | [(E)-4-(3,4-dimethoxyphenyl)but-3-enyl] (9Z,12Z)-octadeca-9,12-dienoate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
a. O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
b. O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12
c. CCC(=O)NC[C@H]1CN(c2ccc(-c3nncs3)c(F)c2)C(=O)O1
d. CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1
Answer: d |
|
(E)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl oleate (2) | CCCCCCCC/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1 | -5.010164 | test | CCCCCCCC/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1 | [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | HFUOLENQOHODBX-UTSRZXRRSA-N | [(E)-4-(3,4-dimethoxyphenyl)but-3-enyl] (Z)-octadec-9-enoate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
a.) Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
b.) CCCCCCCC/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1
c.) CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N1CCOCC1)C(C)C)C(=O)C(F)(F)C(F)(F)F
Answer: b |
|
Compound D | COc1ccc(/C=C/CCO)cc1OC | -4.842843 | test | COc1ccc(/C=C/CCO)cc1OC | [C][O][C][=C][C][=C][Branch1][=Branch1][/C][=C][/C][C][O][C][=C][Ring1][O][O][C] | HJXARZMWFOEQTO-HWKANZROSA-N | (E)-4-(3,4-dimethoxyphenyl)but-3-en-1-ol | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
a.) C/C=C\C#CCC/C=C\C=C\C(=O)NCC(C)C
b.) CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
c.) COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C
d.) COc1ccc(/C=C/CCO)cc1OC
e.) O=C(O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1
Answer: d |
|
YH439 | Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1 | -4.51 | test | Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][S][C][S][Ring1][Ring2][=N][Ring2][Ring1][Ring1] | WOUUWUGULFOVHG-UHFFFAOYSA-N | propan-2-yl 2-(1,3-dithietan-2-ylidene)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
[a] Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1
[b] COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
[c] NCC(=O)CCC(=O)O
[d] O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
[e] O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nn3ccccc23)cc1
Answer: a |
|
D-Phe-D-Ala-D-Ser-OH | C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CO)C(=O)O | -6.281999 | test | C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CO)C(=O)O | [C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O] | UHRNIXJAGGLKHP-MVWJERBFSA-N | (2R)-2-[[(2S)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoicacid | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, or c without using any other words.
Options:
a: C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CO)C(=O)O
b: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
c: CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C
Answer: a |
|
Dexloxiglumide | CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 | -5.140131 | test | CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 | [C][C][C][C][C][N][Branch1][=Branch1][C][C][C][O][C][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | QNQZBKQEIFTHFZ-GOSISDBHSA-N | (4R)-4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
(a) Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
(b) CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
(c) CC(=O)OC(C)OC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCOCC4)cc3)C(=O)C2)CC1
Answer: b |
|
16 | COc1cnn(C)c(=O)c1-c1ccc(C[C@@H](CO)NC(=O)c2c(Cl)cccc2Cl)cc1 | -5.60103 | test | COc1cnn(C)c(=O)c1-c1ccc(C[C@@H](CO)NC(=O)c2c(Cl)cccc2Cl)cc1 | [C][O][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][Branch2][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Branch1] | DSRYWCFQVDZVPR-HNNXBMFYSA-N | 2,6-dichloro-N-[(2S)-1-hydroxy-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propan-2-yl]benzamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
a.) COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
b.) COc1cnn(C)c(=O)c1-c1ccc(C[C@@H](CO)NC(=O)c2c(Cl)cccc2Cl)cc1
c.) Cn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
d.) COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
e.) CCOP(=O)(OCC)Oc1ccc(N(O)O)cc1
Answer: b |
|
TMC435350 (32c) | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C | -5.07786 | test | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C | [C][O][C][=C][C][=C][C][Branch2][Branch1][=Branch2][O][C@@H1][C][C@H1][C][=Branch1][C][=O][N][C@][Branch2][Ring1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C@H1][Ring1][N][/C][=C][\C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][O][C][Ring2][Ring1][=C][=C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][S][Ring1][Branch2][=N][C][Ring2][Ring2][=N][=C][Ring2][Ring2][P][C] | JTZZSQYMACOLNN-VDWJNHBNSA-N | (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
a. CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
b. Cc1nccc2c1[nH]c1ccccc12
c. COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
d. CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
Answer: c |
|
32f | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl | -5.238286 | test | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl | [C][O][C][=C][C][=C][C][Branch2][Branch1][=Branch2][O][C@@H1][C][C@H1][C][=Branch1][C][=O][N][C@][Branch2][Ring1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C@H1][Ring1][N][/C][=C][\C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][O][C][Ring2][Ring1][=C][=C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][S][Ring1][Branch2][=N][C][Ring2][Ring2][=N][=C][Ring2][Ring2][P][Cl] | FSFUVODFJRFRKJ-INIBMZLISA-N | (1R,4R,6S,7Z,15R,17R)-17-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
a.) COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
b.) CN1[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2
c.) Cc1nc(-c2c(Cl)cc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1
d.) COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
e.) COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
Answer: d |
|
DG (13) | COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O | -6.92041 | test | COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O | [C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][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][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][O] | WKUHPOMCLBLCOV-MIUGBVLSSA-N | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
a) COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1
b) COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
Answer: b |
|
4-(Pyridin-4-ylmethylamino)-N-(3-(trifluoromethyl)phenyl)isothiazole-3-carboxamide (3) | O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccncc1 | -5.158072 | test | O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccncc1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=N][S][C][=C][Ring1][Branch1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | QTSMTVDWAMIJBE-UHFFFAOYSA-N | 4-(pyridin-4-ylmethylamino)-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3-carboxamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
a O=C(O)C1=C/C(=N\Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O
b O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccncc1
c C=CCc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1
d CC(C)(C)C(=O)OCOC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1
e O=Cc1ccncc1
Answer: b |
|
9 | O=C(Nc1cccc(OC(F)(F)F)c1)c1nscc1NCc1ccncc1 | -5.100363 | test | O=C(Nc1cccc(OC(F)(F)F)c1)c1nscc1NCc1ccncc1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=N][S][C][=C][Ring1][Branch1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | HPQJCFJZSWQYAT-UHFFFAOYSA-N | 4-(pyridin-4-ylmethylamino)-N-[3-(trifluoromethoxy)phenyl]-1,2-thiazole-3-carboxamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
a CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
b CCCCCCCCCC(=O)NN
c CC(C)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
d NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
e O=C(Nc1cccc(OC(F)(F)F)c1)c1nscc1NCc1ccncc1
Answer: e |
|
N-(3-tertbutylphenyl)-4-(pyridin-4-ylmethylamino)isothiazole-3-carboxamide (11) | CC(C)(C)c1cccc(NC(=O)c2nscc2NCc2ccncc2)c1 | -5.251683 | test | CC(C)(C)c1cccc(NC(=O)c2nscc2NCc2ccncc2)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][S][C][=C][Ring1][Branch1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | ZMVIIRCGNJMLDL-UHFFFAOYSA-N | N-(3-tert-butylphenyl)-4-(pyridin-4-ylmethylamino)-1,2-thiazole-3-carboxamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
a NC(=O)c1cccc(Cc2ncccn2)c1
b CC(C)(C)c1cccc(NC(=O)c2nscc2NCc2ccncc2)c1
c CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(=O)NCC(F)(F)F
Answer: b |
|
14 | O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccncc1 | -5.26061 | test | O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccncc1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=N][S][C][=C][Ring1][Branch1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | UWSYIJITQUJEEK-UHFFFAOYSA-N | N-(3-bromophenyl)-4-(pyridin-4-ylmethylamino)-1,2-thiazole-3-carboxamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
a) COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12
b) O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccncc1
c) COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(O)c1OC
Answer: b |
|
D-Glu(OBzl)-Ala | CC(NC(=O)[C@@H](N)CCC(=O)OCc1ccccc1)C(=O)O | -5.691252 | test | CC(NC(=O)[C@@H](N)CCC(=O)OCc1ccccc1)C(=O)O | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] | GHMAXWBOBDCGPW-KFJBMODSSA-N | 2-[[(2S)-2-azanyl-5-oxidanylidene-5-phenylmethoxy-pentanoyl]amino]propanoicacid | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
(a) Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cccc(CN)c2)n1
(b) Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
(c) CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
(d) CC(NC(=O)[C@@H](N)CCC(=O)OCc1ccccc1)C(=O)O
Answer: d |
|
D-Ser(Bzl)-Ala | CC(NC(=O)[C@@H](N)COCc1ccccc1)C(=O)O | -5.9907 | test | CC(NC(=O)[C@@H](N)COCc1ccccc1)C(=O)O | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] | HAPBSWYZBIDWOY-UMJHXOGRSA-N | 2-[[(2S)-2-azanyl-3-phenylmethoxy-propanoyl]amino]propanoicacid | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
a: CC(NC(=O)[C@@H](N)COCc1ccccc1)C(=O)O
b: N#Cc1cccc(Cc2ncccn2)c1
Answer: a |
|
Epigallocatechin (EGC) | Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2 | -6.828407 | test | Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2 | [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Branch1][C][O][C][Ring1][P] | XMOCLSLCDHWDHP-IUODEOHRSA-N | (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
a. N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)c1
b. CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
c. Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
Answer: c |
|
OXe | CC(=O)NC(O)CNc1ccc(C(C)=O)cc1 | -5.22 | test | CC(=O)NC(O)CNc1ccc(C(C)=O)cc1 | [C][C][=Branch1][C][=O][N][C][Branch1][C][O][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | CKGZYUAEHSVQRO-UHFFFAOYSA-N | N-[2-[(4-ethanoylphenyl)amino]-1-oxidanyl-ethyl]ethanamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
(a) CC(=O)NC(O)CNc1ccc(C(C)=O)cc1
(b) CC(=O)NCC(=O)NCCc1ccccc1
Answer: a |
|
1-naphthol | Oc1cccc2ccccc12 | -4.49 | test | Oc1cccc2ccccc12 | [O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | KJCVRFUGPWSIIH-UHFFFAOYSA-N | naphthalen-1-ol | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
a.) CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
b.) Oc1cccc2ccccc12
Answer: b |
|
5'-L-Val-FUdR | CC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O | -5.29 | test | CC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O | [C][C][Branch1][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C@@H1][O][C@H1][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C@H1][Ring1][=C][O] | IBFDWUGEQRCTOQ-LCVSCUNMSA-N | [(2S,3R,5S)-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl2-azanyl-3-methyl-butanoate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, c, or d without using any other words.
Options:
a.) COc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)c3ccc(OC)c(C)c3n2)cc1
b.) COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(OC)cc1
c.) COc1ccc(-c2cc(=O)c3ccc(OC)cc3o2)cc1
d.) CC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
Answer: d |
|
5'-L-Leu-FUdR | CC(C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O | -6.01 | test | CC(C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O | [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C@@H1][O][C@H1][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C@H1][Ring1][=C][O] | IBFDWUGEQRCTOQ-RCWTZXSCSA-N | [(2S,3R,5S)-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl(2S)-2-azanyl-3-methyl-butanoate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
(a) CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1
(b) CC(C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
Answer: b |
|
Methylparaben | COC(=O)c1ccc(O)cc1 | -4.46 | test | COC(=O)c1ccc(O)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | LXCFILQKKLGQFO-UHFFFAOYSA-N | methyl4-hydroxycyclohexa-1,3,5-triene-1-carboxylate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, c, or d without using any other words.
Options:
(a) COC(=O)c1ccc(O)cc1
(b) NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21
(c) COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
(d) CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
Answer: a |
|
Butylparaben | CCCCOC(=O)c1ccc(O)cc1 | -4.49 | test | CCCCOC(=O)c1ccc(O)cc1 | [C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | QFOHBWFCKVYLES-UHFFFAOYSA-N | butyl4-hydroxybenzoate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, c, or d without using any other words.
Options:
a CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
b C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
c CCCCOC(=O)c1ccc(O)cc1
d CNC(=N)c1cccc(CC(CC(=O)N2CCC(C(=O)O)CC2)NS(=O)(=O)c2ccc3ccccc3c2)c1
Answer: c |
|
Octylparaben | CCCCCCCCOC(=O)c1ccc(O)cc1 | -4.88 | test | CCCCCCCCOC(=O)c1ccc(O)cc1 | [C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | RIKCMEDSBFQFAL-UHFFFAOYSA-N | octyl4-hydroxycyclohexa-1,3,5-triene-1-carboxylate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
a.) Nc1nc(O)c2ncn([C@@H]3C[C@H](CO)[C@H]3CO)c2n1
b.) CCCCCCCCOC(=O)c1ccc(O)cc1
c.) CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21
d.) CC(C)OC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C
Answer: b |
|
Org 34037 | Clc1ccc(C2CN3CCN=C3c3ccccc32)cc1 | -4.72 | test | Clc1ccc(C2CN3CCN=C3c3ccccc32)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | XICYCTYGBYOVDK-UHFFFAOYSA-N | 6-(4-chlorophenyl)-2,3,5,6-tetrahydroimidazo[2,1-a]isoquinoline | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, or c without using any other words.
Options:
a Clc1ccc(C2CN3CCN=C3c3ccccc32)cc1
b C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
c CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
Answer: a |
|
Amfenac | Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1 | -4.52 | test | Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1 | [N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | SOYCMDCMZDHQFP-UHFFFAOYSA-N | 2-(2-amino-3-benzoylphenyl)acetic acid | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
a.) Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1
b.) FC(F)(F)c1ccc(N2CCNCC2)nc1Cl
c.) COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1
d.) CC(=O)NCC1CN(c2ccc(C(C)O)cc2)C(=O)N1
Answer: a |
|
Paraoxon | CCOP(=O)(OCC)Oc1ccc(N(O)O)cc1 | -4.69 | test | CCOP(=O)(OCC)Oc1ccc(N(O)O)cc1 | [C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][O][O][C][=C][Ring1][=Branch2] | PABNIDWPAXZVPS-UHFFFAOYSA-N | [4-(dihydroxyamino)phenyl] diethyl phosphate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, or c without using any other words.
Options:
a: CC1CCN(C(=O)CC(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
b: CC(C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
c: CCOP(=O)(OCC)Oc1ccc(N(O)O)cc1
Answer: c |
|
Sulfasalamide | NC(=O)Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | -5.708872 | test | NC(=O)Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | [N][C][=Branch1][C][=O][C][C][=C][C][Branch2][Ring1][=N][/N][=N][/C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][=C][C][=C][Ring2][Ring1][Branch2][O] | CAIMEYZKYGTEHI-GHVJWSGMSA-N | 2-[2-oxidanyl-5-[(E)-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]ethanamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
a. NC(=O)Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
b. CN1C(=O)CC(N2CCN(CC/C=C3/c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O
c. COc1c2ccoc2c(OCC2OC2(C)C)c2oc(=O)ccc12
d. CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
e. COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1
Answer: a |
|
betazolol ester | CC(C)NC[C@H](COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1 | -4.52 | test | CC(C)NC[C@H](COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1 | [C][C][Branch1][C][C][N][C][C@H1][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | RMCCVMBYOLNQFN-OAQYLSRUSA-N | [(2R)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl]cyclopropanecarboxylate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
(a) COc1ccc(-c2cc(=O)c3ccc(OC)cc3o2)cc1
(b) CC(C)NC[C@H](COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1
(c) CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
(d) CN(C)CCOC(c1ccccc1)c1ccccc1
Answer: b |
|
2f | COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 | -4.744728 | test | COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1] | CTTRNBSBIYRLLN-SNVBAGLBSA-N | methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
[a] CN1C(=O)CC(N2CCCN(CC/C=C3/c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O
[b] COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
Answer: b |
|
2g | COC(=O)c1c(F)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 | -4.568636 | test | COC(=O)c1c(F)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1] | FISOJWXCEZIQPU-SNVBAGLBSA-N | methyl4-chloro-2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
[a] CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O
[b] COC(=O)c1c(F)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
[c] O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
Answer: b |
|
Cisapride | COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC | -4.52 | test | COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC | [C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P][O][C] | DCSUBABJRXZOMT-UHFFFAOYSA-N | 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
(a) COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
(b) C/C=C(/C)C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@H](O)C(C)(C)O
(c) Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1
(d) O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO
(e) CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(C)=O
Answer: a |
|
Methyldopa | C[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O | -6.619894 | test | C[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O | [C][C@@][Branch1][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O] | CJCSPKMFHVPWAR-SNVBAGLBSA-N | (2R)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, or c without using any other words.
Options:
[a] C/C=C\C#CCC/C=C\C=C\C(=O)NCC(C)C
[b] C[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O
[c] Nc1cc(-c2ccncc2)c[nH]c1=O
Answer: b |
|
N-Acetyl-D-leucyl-D-phenylalanine N-Methylamide (4) | CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(C)=O | -5.214224 | test | CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(C)=O | [C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=O] | NJNNKSGOBUNLHA-HZPDHXFCSA-N | (2R)-2-acetamido-4-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
a. NS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
b. CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(C)=O
Answer: b |
|
10 | N=C(N)c1cccc(CC(CC(=O)N2CCNCC2)NS(=O)(=O)c2ccc3ccccc3c2)c1 | -7.031226 | test | N=C(N)c1cccc(CC(CC(=O)N2CCNCC2)NS(=O)(=O)c2ccc3ccccc3c2)c1 | [N][=C][Branch1][C][N][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][#C] | SZTDZPPTMKDUAQ-UHFFFAOYSA-N | 3-[2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-4-piperazin-1-yl-butyl]benzenecarboximidamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
a O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
b N=C(N)c1cccc(CC(CC(=O)N2CCNCC2)NS(=O)(=O)c2ccc3ccccc3c2)c1
c Cn1cncc1CN1CC(N(Cc2cccc(-n3cccc3)c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
Answer: b |
|
5'-L-glycyl-L-leucyl-floxuridine | CC(C)CC(NC(=O)CN)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O | -5.200675 | test | CC(C)CC(NC(=O)CN)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O | [C][C][Branch1][C][C][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][C@@H1][O][C@H1][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C@H1][Ring1][=C][O] | SEZHTSJNDLIZFF-BOZUGAJUSA-N | [(2S,3R,5S)-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl2-(2-azanylethanoylamino)-4-methyl-pentanoate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
(a) CC(C)CC(NC(=O)CN)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
(b) Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
(c) CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1
(d) CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O
Answer: a |
|
N-[5-[(4-Dimethylaminobenzoyl)amino]pentyl]-2-mercaptoacetamide (S2) | CN(C)c1ccc(C(=O)NCCCCCNC(=O)CS)cc1 | -5.132448 | test | CN(C)c1ccc(C(=O)NCCCCCNC(=O)CS)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][Ring2][Ring1][Ring1] | SGOHSANPZHQNKM-UHFFFAOYSA-N | 4-(dimethylamino)-N-[5-[(2-sulfanylacetyl)amino]pentyl]benzamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
a.) CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
b.) CN(C)c1ccc(C(=O)NCCCCCNC(=O)CS)cc1
c.) C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@@H]3CC[C@]21C
d.) CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
e.) CCOC(=O)NC(=N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1
Answer: b |
|
Vorinostat (SAHA-suberoylanilide hydroxamic acid) | O=C(CCCCCCC(=O)Nc1ccccc1)NO | -5.629466 | test | O=C(CCCCCCC(=O)Nc1ccccc1)NO | [O][=C][Branch2][Ring1][Ring2][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O] | WAEXFXRVDQXREF-UHFFFAOYSA-N | N'-hydroxy-N-phenyloctanediamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, c, or d without using any other words.
Options:
a.) FC(F)(F)c1ccc(N2CCNCC2)nc1Cl
b.) NCCc1c[nH]c2ccc(O)cc12
c.) O=C(CCCCCCC(=O)Nc1ccccc1)NO
d.) CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
Answer: c |
|
10b | CC(C)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1 | -5.328951 | test | CC(C)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1 | [C][C][Branch1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | SQYYANNTSKMXLF-HSZRJFAPSA-N | N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, c, or d without using any other words.
Options:
a: CN1C2CC[C@@H]1CC(OC(c1ccc(Cl)cc1)c1cccc(Cl)c1)C2
b: Nc1ccc(S(=O)(=O)O)cc1
c: CC(C)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
d: COC1CC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1O
Answer: c |
|
Ethylparaben | CCOC(=O)c1ccc(O)cc1 | -4.810291 | test | CCOC(=O)c1ccc(O)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | NUVBSKCKDOMJSU-UHFFFAOYSA-N | ethyl4-hydroxybenzoate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
(a) COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
(b) CCOC(=O)c1ccc(O)cc1
(c) CN(C)CCC=C1c2ccccc2CCc2ccccc21
(d) CC(C)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
Answer: b |
|
3'-L-Ile-FUdR | CC[C@H](C)[C@H](N)C(=O)O[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@H]1CO | -5.56 | test | CC[C@H](C)[C@H](N)C(=O)O[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@H]1CO | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][O][C@H1][Ring1][=C][C][O] | FDDDGHQUKSWDLZ-IXLGGCIWSA-N | [(2S,3R,5S)-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl](2S,3S)-2-azanyl-3-methyl-pentanoate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
a: Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
b: CC[C@H](C)[C@H](N)C(=O)O[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@H]1CO
c: Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(/C=C/C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
d: Clc1ccncc1
e: CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
Answer: b |
|
5'-L-Asp-FUdR | NC(CC(=O)O)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O | -6.49 | test | NC(CC(=O)O)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O | [N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C@@H1][O][C@H1][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C@H1][Ring1][=C][O] | DEMJKVUJSKHPIJ-UXGQUHLOSA-N | 3-azanyl-4-[[(2S,3R,5S)-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]-4-oxidanylidene-butanoicacid | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
a.) CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
b.) CN1C(=O)CC(N2CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O
c.) CC(=S)NC[C@H]1CN(c2ccc(-c3nnc(CN)s3)c(F)c2)C(=O)O1
d.) NC(CC(=O)O)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
Answer: d |
|
2c | N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)c1 | -7 | test | N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)c1 | [N][=C][Branch1][C][N][C][=C][C][=C][C][Branch2][Ring2][P][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O][C][=N][Ring1][S][=C][Ring2][Ring2][C] | CMCYVWKFRRVLKG-UHFFFAOYSA-N | 2-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(trifluoromethyl)pyrazole-3-carboxamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
a.) Nc1cccnc1
b.) N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)c1
c.) CCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1
d.) COc1c2ccoc2c(OCC2OC2(C)C)c2oc(=O)ccc12
e.) O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
Answer: b |
|
zidovudine | Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O | -5.06 | test | Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O | [C][C][=C][N][Branch1][P][C@H1][C][C@H1][Branch1][Ring2][N][=N+1][=N-1][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][Ring1][P][=O] | HBOMLICNUCNMMY-XLPZGREQSA-N | 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
a: Cc1c(O)c2c(c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)C2
b: CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1
c: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
d: Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
e: Nc1nc2c(ncn2C2[C@@H](CO)C[C@@H]2CO)c(=O)[nH]1
Answer: c |
|
amfenac sodium | Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.O.[Na+] | -4.52 | test | Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.O.[Na+] | [N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1].[O].[Na+1] | QZNJPJDUBTYMRS-UHFFFAOYSA-M | sodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
a: CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
b: COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(OC)cc1
c: Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.O.[Na+]
d: CN1C(=O)CC(N2CCN(CC/C=C3/c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O
Answer: c |
|
epinephrine | CNC[C@H](O)c1ccc(O)c(O)c1 | -6.125 | test | CNC[C@H](O)c1ccc(O)c(O)c1 | [C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] | UCTWMZQNUQWSLP-VIFPVBQESA-N | 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
a. CNC[C@H](O)c1ccc(O)c(O)c1
b. CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
Answer: a |
|
1033-Dextromethorphan (DEM) | COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3 | -4.628932 | test | COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][Ring2][C][Ring1][O][N][Branch1][C][C][C][C][Ring1][N] | MKXZASYAUGDDCJ-KBAYOESNSA-N | (1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a or b without using any additional words.
Options:
a) COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3
b) O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
Answer: a |
|
Sulfanilic acid | Nc1ccc(S(=O)(=O)O)cc1 | -5.43 | test | Nc1ccc(S(=O)(=O)O)cc1 | [N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2] | HVBSAKJJOYLTQU-UHFFFAOYSA-N | 4-aminocyclohexa-1,3,5-triene-1-sulfonicacid | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
a) Nc1ccc(S(=O)(=O)O)cc1
b) CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
Answer: a |
|
Methyl gallate | COC(=O)c1cc(O)c(O)c(O)c1 | -5.39 | test | COC(=O)c1cc(O)c(O)c(O)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2] | FBSFWRHWHYMIOG-UHFFFAOYSA-N | methyl 3,4,5-trihydroxybenzoate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a or b without using any additional words.
Options:
(a) CNC(=N)c1cccc(CC(CC(=O)N2CCC(C(=O)O)CC2)NS(=O)(=O)c2ccc3ccccc3c2)c1
(b) COC(=O)c1cc(O)c(O)c(O)c1
Answer: b |
|
alminoprofen | C=C(C)CNc1ccc(C(C)C(=O)O)cc1 | -4.34 | test | C=C(C)CNc1ccc(C(C)C(=O)O)cc1 | [C][=C][Branch1][C][C][C][N][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O] | FPHLBGOJWPEVME-UHFFFAOYSA-N | 2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
[a] CC(C)CC(N)C(=O)NCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
[b] C=C(C)CNc1ccc(C(C)C(=O)O)cc1
[c] CNC(=O)C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F
[d] N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O
[e] CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1
Answer: b |
|
5'-L-leucyl-L-glycyl-floxuridine | CC(C)CC(N)C(=O)NCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O | -5.420681 | test | CC(C)CC(N)C(=O)NCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O | [C][C][Branch1][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C@@H1][O][C@H1][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C@H1][Ring1][=C][O] | TYJUAOADSAYVLK-JUIFTKJUSA-N | [(2S,3R,5S)-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl2-[(2-azanyl-4-methyl-pentanoyl)amino]ethanoate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, or c without using any other words.
Options:
[a] CC(C)CC(N)C(=O)NCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
[b] CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
[c] O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
Answer: a |
|
Guanabenz | NC(N)=NN=Cc1c(Cl)cccc1Cl | -4.33 | test | NC(N)=NN=Cc1c(Cl)cccc1Cl | [N][C][Branch1][C][N][=N][N][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | WDZVGELJXXEGPV-UHFFFAOYSA-N | 2-[(2,6-dichlorocyclohexa-1,3,5-trien-1-yl)methylideneamino]guanidine | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
a O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1ccncc1
b NC(N)=NN=Cc1c(Cl)cccc1Cl
c O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2o1
d CN(CCCN1CCC(CN2c3ccccc3Sc3ccc(C(=O)O)cc32)CC1)c1cc(=O)n(C)c(=O)n1C
Answer: b |
|
enalapril | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O | -5.672 | test | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O] | GBXSMTUPTTWBMN-XIRDDKMYSA-N | (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylicacid | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, or c without using any other words.
Options:
(a) CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
(b) COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C
(c) CN1C(=O)CC(N2CCCN(CC/C=C3/c4ccccc4CCc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O
Answer: a |
|
Netivudine (882C87) | CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O | -5.168746 | test | CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O | [C][C][#C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=Branch1][C][=O][NH1][C][Ring1][S][=O] | QLOCVMVCRJOTTM-SDNRWEOFSA-N | 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidine-2,4-dione | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
a CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
b Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
c CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(OC(=O)C(C)(C)C)C(C)(C)C)CC3)CC2=O)cc1
Answer: a |
|
N-Acetyl-D-alanine Phenethylamide (8) | CC(=O)N[C@H](C)C(=O)NCCc1ccccc1 | -4.609533 | test | CC(=O)N[C@H](C)C(=O)NCCc1ccccc1 | [C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | MCDHEYHDZSVVDX-SNVBAGLBSA-N | (2R)-2-acetamido-N-(2-phenylethyl)propanamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
a) CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OC1=O
b) CC(=O)N[C@H](C)C(=O)NCCc1ccccc1
c) CC(C)n1c(N)nc2ccc(C(C(N)=O)c3cccc(F)c3F)cc21
Answer: b |
|
N-Acetyl-D-alanyl-D-phenylalanine N-Methylamide (2) | CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(C)=O | -5.74844 | test | CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(C)=O | [C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][Branch1][C][C][=O] | YCAVXKLBMDQQNF-ZWNOBZJWSA-N | (2R)-2-[[(2R)-2-acetamidopropanoyl]amino]-N-methyl-3-phenylpropanamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
a. CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(C)=O
b. O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc(-c2ccccc2)s1
c. C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Answer: a |
|
EF5292 | CC(C)(C)C(=O)OCOC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1 | -4.44 | test | CC(C)(C)C(=O)OCOC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][=C][N][C][C][N][Branch2][Ring1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][C][Ring2][Ring1][O][C][C][Ring2][Ring1][P] | TWESEFIUIFCUKF-UHFFFAOYSA-N | 2,2-dimethylpropanoyloxymethyl 4-[4-[2-[4-(2-cyclohexyloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
(a) CC(C)(C)C(=O)OCOC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1
(b) O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
(c) CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
(d) CN1C(=O)CC(N2CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O
(e) C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)NCCS(=O)(=O)O)c(CCC(=O)NCCS(=O)(=O)O)c2C)NC1=O
Answer: a |
|
Ac-D-phe-NH2 | CC(=O)N[C@@H](Cc1ccccc1)C(N)=O | -5.10009 | test | CC(=O)N[C@@H](Cc1ccccc1)C(N)=O | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | LRSBEAVFLIKKIO-JTQLQIEISA-N | (2S)-2-acetamido-3-phenylpropanamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, c, or d without using any other words.
Options:
a.) CCCCCOc1cccc(NC(=O)OCCN2CCCC2)c1
b.) CN1C(=O)CC(N2CCCN(CC/C=C3/c4ccccc4CCc4ccc(C(=O)O)cc43)CC2)N(C)C1=O
c.) CC(=O)N[C@@H](Cc1ccccc1)C(N)=O
d.) CCOP(=O)(OCC)Oc1ccc(N(O)O)cc1
Answer: c |
|
(-)-Epicatechin (36) | Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 | -6.431192 | test | Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 | [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][Ring1][S] | PFTAWBLQPZVEMU-UKRRQHHQSA-N | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
(a) Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
(b) COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2
Answer: a |
|
Ketamine | CNC1(c2ccccc2Cl)CCCCC1=O | -4.26 | test | CNC1(c2ccccc2Cl)CCCCC1=O | [C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O] | YQEZLKZALYSWHR-UHFFFAOYSA-N | 2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
a) CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
b) CNC1(c2ccccc2Cl)CCCCC1=O
c) COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
d) CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
Answer: b |
|
26 | Cn1c(N2CCN(CCCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O | -4.69 | test | Cn1c(N2CCN(CCCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O | [C][N][C][Branch2][Ring2][N][N][C][C][N][Branch2][Ring1][S][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Ring1][P][C][C][Ring2][Ring1][O][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring2][Ring1][=O] | UQAJLTTZWHXNJH-UHFFFAOYSA-N | 10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-2-carboxylic acid | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
a COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)nc(-c3ccc(F)cc3)nc2c1
b Cn1c(N2CCN(CCCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
c NCCc1c[nH]c2ccc(O)cc12
d CC(NC(=O)[C@@H](N)CCC(=O)OCc1ccccc1)C(=O)O
e N#Cc1ccc(NCC(F)(F)c2cccc(F)c2)c(F)c1CC(=O)NCCONC(=N)N
Answer: b |
|
Tanshinol (TSL) | O=C(O)C(O)Cc1ccc(O)c(O)c1 | -5.91182 | test | O=C(O)C(O)Cc1ccc(O)c(O)c1 | [O][=C][Branch1][C][O][C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] | PAFLSMZLRSPALU-UHFFFAOYSA-N | 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
[a] Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
[b] O=C(O)C(O)Cc1ccc(O)c(O)c1
[c] COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12
Answer: b |
|
Promethazine | CC(CN1c2ccccc2Sc2ccccc21)N(C)C | -3.777772 | test | CC(CN1c2ccccc2Sc2ccccc21)N(C)C | [C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][Branch1][C][C][C] | PWWVAXIEGOYWEE-UHFFFAOYSA-N | N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
a: CC(CN1c2ccccc2Sc2ccccc21)N(C)C
b: COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1
c: NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
Answer: a |
|
6 | NS(=O)(=O)c1ccc(Cl)cc1 | -4.262013 | test | NS(=O)(=O)c1ccc(Cl)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | HHHDJHHNEURCNV-UHFFFAOYSA-N | 4-chlorobenzenesulfonamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
a: Cc1nccc2c1[nH]c1ccccc12
b: NS(=O)(=O)c1ccc(Cl)cc1
Answer: b |
|
H 244/45 | CCC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 | -5.219842 | test | CCC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C] | BPENFEPYBVXUII-UHFFFAOYSA-N | N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
a) c1ccc(-c2ccncc2)cc1
b) CCC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
c) Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3F)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
d) Cc1c(O)c(=O)ccn1C
Answer: b |
|
Phencyclidine (PCP) | c1ccc(C2(N3CCCCC3)CCCCC2)cc1 | -4.48 | test | c1ccc(C2(N3CCCCC3)CCCCC2)cc1 | [C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][C] | JTJMJGYZQZDUJJ-UHFFFAOYSA-N | 1-(1-phenylcyclohexyl)piperidine | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
a: c1ccc(C2(N3CCCCC3)CCCCC2)cc1
b: CO[C@H]1C[C@]2(C)C3CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)C)CC[C@@]4(O)C3=CC(=O)[C@@H]2C[C@H]1O
c: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O
d: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
e: COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12
Answer: a |
|
Lisinopril | NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O | -6.66 | test | NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O | [N][C][C][C][C][C@H1][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O] | RLAWWYSOJDYHDC-OKZBNKHCSA-N | (2R)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
a.) C/C=C/C#CCC/C=C\C=C\C(=O)NCC(C)C
b.) CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(C)=O
c.) NC(=O)c1cccc(Cc2ncccn2)c1
d.) NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
e.) COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(I)cc1
Answer: d |
|
N-Acetyl-D-valine Phenethylamide (9a) | CC(=O)N[C@@H](C(=O)NCCc1ccccc1)C(C)C | -4.461091 | test | CC(=O)N[C@@H](C(=O)NCCc1ccccc1)C(C)C | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | KDWYUXCCSWVIAK-CQSZACIVSA-N | (2R)-2-acetamido-3-methyl-N-(2-phenylethyl)butanamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a or b without using any additional words.
Options:
(a) CC(=O)N[C@@H](C(=O)NCCc1ccccc1)C(C)C
(b) CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1
Answer: a |
|
meloxicam | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | -4.71 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [C][C][=C][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][S][Ring2][Ring1][=Branch1] | ZRVUJXDFFKFLMG-UHFFFAOYSA-N | 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
(a) COc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2
(b) Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
Answer: b |
|
884-14b | C=C(c1ccccc1)[C@H]1OC[C@@H](NC(=O)Cc2ccccc2)[C@H](C)O1 | -5.050366 | test | C=C(c1ccccc1)[C@H]1OC[C@@H](NC(=O)Cc2ccccc2)[C@H](C)O1 | [C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][O][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][O][Ring1][P] | KSOAVMSTMKUCJJ-SCWSEQNSSA-N | N-[(2S,4S,5R)-4-methyl-2-(1-phenylethenyl)-1,3-dioxan-5-yl]-2-phenylacetamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, or c without using any other words.
Options:
[a] C=CCc1cc(OC)c(OC(C)C(OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1
[b] C=C(c1ccccc1)[C@H]1OC[C@@H](NC(=O)Cc2ccccc2)[C@H](C)O1
[c] CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
Answer: b |
|
Propylparaben | CCCOC(=O)c1ccc(O)cc1 | -4.39 | test | CCCOC(=O)c1ccc(O)cc1 | [C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | QELSKZZBTMNZEB-UHFFFAOYSA-N | propyl4-hydroxycyclohexa-1,3,5-triene-1-carboxylate | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
a.) CCCCCOc1cccc(NC(=O)OCCN2CCCC2)c1
b.) CCCOC(=O)c1ccc(O)cc1
c.) c1ccc(-c2cccnc2)cc1
d.) O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
e.) O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
Answer: b |
|
N-Acetylglycine Phenethylamide (7) | CC(=O)NCC(=O)NCCc1ccccc1 | -4.659778 | test | CC(=O)NCC(=O)NCCc1ccccc1 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | BZJOLOZPKTYROY-UHFFFAOYSA-N | 2-acetamido-N-(2-phenylethyl)acetamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
(a) CC(=O)NCC(=O)NCCc1ccccc1
(b) N=C(N)c1cccc(CC(CC(=O)N2CCC(C(=O)O)CC2)NS(=O)(=O)c2ccc3ccccc3c2)c1
(c) CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O
(d) C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
(e) CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(=O)NCC(F)(F)F
Answer: a |
|
N-Acetyl-D-leucine Phenethylamide (10) | CC(=O)N[C@H](CC(C)C)C(=O)NCCc1ccccc1 | -4.513246 | test | CC(=O)N[C@H](CC(C)C)C(=O)NCCc1ccccc1 | [C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | UQRRAVPPYXIXRC-OAHLLOKOSA-N | (2R)-2-acetamido-4-methyl-N-(2-phenylethyl)pentanamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
a COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC
b COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C#N)ccc12
c CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O
d C[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1C1OC12.[Br-]
e CC(=O)N[C@H](CC(C)C)C(=O)NCCc1ccccc1
Answer: e |
|
30d | O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1 | -5.79794 | test | O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1 | [O][=C][Branch2][Branch1][=Branch1][N][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][C][Ring2][Ring1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | QBTIOECDQQPIDD-GDLZYMKVSA-N | N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell effective permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
a.) O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
b.) O=c1ccc2ccc(O)cc2o1
Answer: a |
|
32b | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1 | -4.888028 | test | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][=Branch2][O][C@@H1][C][C@H1][C][=Branch1][C][=O][N][C@][Branch2][Ring1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C@H1][Ring1][N][/C][=C][\C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][O][C][Ring2][Ring1][=C][=C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][S][Ring1][Branch2][=N][C][Ring2][Ring2][=N][=C][Ring2][Ring2][P] | SQRWDJFVRRUGCD-PEYMYBIGSA-N | (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
a CCCC(CCC)C(=O)O
b CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CC/C(C)=N\O)s3)c(F)c2)C(=O)O1
c COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
d COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1
e NCC(=O)N1CCC[C@H]1C(=O)O
Answer: d |
|
cyclo[Trp-Ala-Gly-Gly-Asp-Ala] | CC1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O | -7.030758 | test | CC1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O | [C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][Ring2][Ring2][=Branch1][=O] | ROCLNPMDNXXUSB-UHFFFAOYSA-N | 2-[8-(1H-indol-3-ylmethyl)-5,11-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]aceticacid | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 cell permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
a: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
b: COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
c: CC1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O
d: COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
Answer: c |
|
22 | Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1C(F)(F)F | -5.229574 | test | Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1C(F)(F)F | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][S][C][=C][Ring1][Branch1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | RSGWIQGBPJPOEK-UHFFFAOYSA-N | N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethylamino)-1,2-thiazole-3-carboxamide | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
[a] CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3cc(F)c(F)c(F)c3)cc21
[b] Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
[c] COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
[d] Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1C(F)(F)F
[e] CCCOC(=O)c1ccc(O)cc1
Answer: d |
|
5-chlorosalicylic acid | O=C(O)c1cc(Cl)ccc1O | -4.98 | test | O=C(O)c1cc(Cl)ccc1O | [O][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O] | NKBASRXWGAGQDP-UHFFFAOYSA-N | 5-chloro-2-hydroxybenzoicacid | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest {permeability__names__noun}.
Constraint: You must select all options from {%multiple_choice_enum%2-5%aA1} without using any {#other|additional!} words.
Options:
{SMILES%permeability%}
Answer: {%multiple_choice_result} | Task: Please answer the multiple choice question.
Question: Rank these molecules from lowest to highest Caco-2 permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
(a) Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(CCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
(b) Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2cccc(CN)c2)n1
(c) O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
(d) c1csc([C@]23CNC[C@H]2C3)c1
(e) O=C(O)c1cc(Cl)ccc1O
Answer: e |
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