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
|
|---|---|---|---|---|---|---|---|---|---|---|
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: Which molecule has the highest {permeability__names__noun}?
Constraint: Even if you are {#uncertain|not sure!}, you must pick either {%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: Which molecule has the highest Caco-2 cell effective permeability?
Constraint: Even if you are not sure, you must pick either a or b without using any additional words.
Options:
a.) c1ccc(-c2cccnc2)cc1
b.) NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
Answer: b |
|
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: Which molecule has the highest {permeability__names__noun}?
Constraint: Even if you are {#uncertain|not sure!}, you must pick either {%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: Which molecule has the highest Caco-2 permeability?
Constraint: Even if you are not sure, you must pick either a, b, or c without using any other words.
Options:
(a) Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1
(b) O=C(O)C1=C/C(=N\Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O
(c) CC(=O)N[C@@H](C(=O)NCCc1ccccc1)C(C)C
Answer: c |
|
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: Which molecule has the highest {permeability__names__noun}?
Constraint: Even if you are {#uncertain|not sure!}, you must pick either {%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: Which molecule has the highest Caco-2 cell permeability?
Constraint: Even if you are not sure, you must pick either a, b, or c without using any other words.
Options:
a.) Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
b.) COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
c.) C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
Answer: a |
|
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: Which molecule has the highest {permeability__names__noun}?
Constraint: Even if you are {#uncertain|not sure!}, you must pick either {%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: Which molecule has the highest Caco-2 permeability?
Constraint: Even if you are uncertain, you must pick either a, b, c, d, or e without using any additional words.
Options:
a: CCOC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1
b: Cn1c(N2CCCN(CCCN3c4ccccc4Sc4c(C(=O)O)cccc43)CC2)cc(=O)n(C)c1=O
c: C[C@H](CSN=O)C(=O)N1CCC[C@@H]1C(=O)O
d: CN(C)CCC=C1c2ccccc2CCc2ccccc21
e: C=C(c1ccccc1)[C@H]1OC[C@@H](NC(=O)Cc2ccccc2)[C@H](C)O1
Answer: e |
|
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: Which molecule has the highest {permeability__names__noun}?
Constraint: Even if you are {#uncertain|not sure!}, you must pick either {%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: Which molecule has the highest Caco-2 cell permeability?
Constraint: Even if you are not sure, you must pick either a or b 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) CCCOC(=O)c1ccc(O)cc1
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: Which molecule has the highest {permeability__names__noun}?
Constraint: Even if you are {#uncertain|not sure!}, you must pick either {%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: Which molecule has the highest Caco-2 cell permeability?
Constraint: Even if you are not sure, you must pick either a, b, c, or d without using any additional words.
Options:
[a] CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1
[b] C=C(c1ccccc1)C1OCC(NC(=O)Cc2ccccc2)CO1
[c] CC(=O)NCC(=O)NCCc1ccccc1
[d] 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: c |
|
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: Which molecule has the highest {permeability__names__noun}?
Constraint: Even if you are {#uncertain|not sure!}, you must pick either {%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: Which molecule has the highest Caco-2 cell effective permeability?
Constraint: Even if you are not sure, you must pick either a, b, c, or d without using any additional words.
Options:
[a] COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341
[b] CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
[c] CC(=O)N[C@H](CC(C)C)C(=O)NCCc1ccccc1
[d] COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
Answer: c |
|
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: Which molecule has the highest {permeability__names__noun}?
Constraint: Even if you are {#uncertain|not sure!}, you must pick either {%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: Which molecule has the highest Caco-2 cell permeability?
Constraint: Even if you are not sure, you must pick either a, b, c, d, or e without using any other words.
Options:
a O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
b C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@@H](C)N
c CN1C(=O)CC(N2CCCN(CC/C=C3/c4ccccc4COc4ccc(C(=O)O)cc43)CC2)N(C)C1=O
d CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1
e O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
Answer: e |
|
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: Which molecule has the highest {permeability__names__noun}?
Constraint: Even if you are {#uncertain|not sure!}, you must pick either {%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: Which molecule has the highest Caco-2 cell permeability?
Constraint: Even if you are not sure, you must pick either a, b, c, d, or e without using any additional words.
Options:
a) COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@](C)(O)C2
b) COC(=O)C[C@@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc1ccccc1)C(=O)NC1CCOC1)C(C)(C)C
c) CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccc(F)c(F)c3F)cc21
d) COc1ccc2c(O[C@@H]3CC4C(=O)N[C@]5(C(=O)O)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
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)nc2c1
Answer: e |
|
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: Which molecule has the highest {permeability__names__noun}?
Constraint: Even if you are {#uncertain|not sure!}, you must pick either {%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: Which molecule has the highest Caco-2 permeability?
Constraint: Even if you are uncertain, you must pick either a, b, c, or d without using any additional words.
Options:
a) C/C=C/C/C=C/CCC(=O)[C@@H]1O[C@@H]1C(N)=O
b) CC(C)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
c) CC1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O
d) C/C=C\C#CC/C=C\CCCCCC(C)=O
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: Which molecule has the highest {permeability__names__noun}?
Constraint: Even if you are {#uncertain|not sure!}, you must pick either {%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: Which molecule has the highest Caco-2 cell permeability?
Constraint: Even if you are uncertain, you must pick either a, b, c, or d without using any other words.
Options:
a. N=C(N)c1cccc(CC(CC(=O)N2CCCCC2C(=O)O)NS(=O)(=O)c2ccc3ccccc3c2)c1
b. Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1C(F)(F)F
c. O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
d. CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
Answer: b |
|
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: Which molecule has the highest {permeability__names__noun}?
Constraint: Even if you are {#uncertain|not sure!}, you must pick either {%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: Which molecule has the highest Caco-2 cell effective permeability?
Constraint: Even if you are not sure, you must pick either a, b, c, d, or e without using any additional words.
Options:
a: C=CCc1cc(OC)c(OC(C)C(O)c2cc(O)cc(OC)c2)c(OC)c1
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: CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C=O)CC3)c(F)c2)C(=O)O1
d: O=C(O)c1cc(Cl)ccc1O
e: COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(Cl)cc2[C@@H](NC(=O)C(C)N)C(C)C)CC1
Answer: d |
|
(-)-epicatechin | Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 | -6.22 | test | Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 | [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][O][C][Ring1][S] | PFTAWBLQPZVEMU-UHFFFAOYSA-N | 2-(3,4-dihydroxycyclohexa-1,3,5-trien-1-yl)-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 additional words.
Options:
a Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
b C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)CO
Answer: a |
|
dexamethasone b D glucuronide | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O | -6.12 | test | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O | [C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][C@H1][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][O][O] | UBHXMSIBGRGDSX-DCSHZXMSSA-N | (2R,3R,4R,5S,6S)-6-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-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 permeability.
Constraint: You must select all options from a, b, or c without using any other words.
Options:
a.) O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
b.) CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
c.) C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
Answer: c |
|
glycine-valine acyclovir | CC(=O)C(NC(=O)CN)c1ccc(O)cc1 | -5.28 | test | CC(=O)C(NC(=O)CN)c1ccc(O)cc1 | [C][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | MMNYDRYPRMBCRF-UHFFFAOYSA-N | 2-azanyl-N-[1-(4-hydroxyphenyl)-2-oxidanylidene-propyl]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 permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
a) Nc1nc2c(ncn2C2[C@@H](CO)C[C@@H]2CO)c(=O)[nH]1
b) CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2
c) CC(=O)C(NC(=O)CN)c1ccc(O)cc1
Answer: c |
|
guanabenz | NC(N)=N/N=C/c1c(Cl)cccc1Cl | -4.68 | test | NC(N)=N/N=C/c1c(Cl)cccc1Cl | [N][C][Branch1][C][N][=N][/N][=C][/C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | WDZVGELJXXEGPV-YIXHJXPBSA-N | 2-[(E)-(2,6-dichlorophenyl)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 permeability.
Constraint: You must select all options from a or b without using any additional words.
Options:
a NC(N)=N/N=C/c1c(Cl)cccc1Cl
b N[C@@H](Cc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@H](O)[C@@H]1O
Answer: a |
|
acetaminophen | CC(=O)Nc1ccc(O)cc1 | -4.44 | test | CC(=O)Nc1ccc(O)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | RZVAJINKPMORJF-UHFFFAOYSA-N | N-(4-hydroxycyclohexa-1,3,5-trien-1-yl)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 permeability.
Constraint: You must select all options from a, b, or c without using any other words.
Options:
a. CC(=O)Nc1ccc(O)cc1
b. NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F
c. O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
Answer: a |
|
lisinopril | NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O | -7.39 | 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-BZSNNMDCSA-N | (2S)-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 permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
[a] Cn1cncc1CN1CC(N(CCn2cccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
[b] NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
[c] CC(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
[d] C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
Answer: b |
|
naproxen | COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 | -4.66 | test | COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 | [C][O][C][=C][C][=C][C][=C][Branch1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][Ring1][O][=C][Ring1][#C] | CMWTZPSULFXXJA-VIFPVBQESA-N | (2S)-2-(6-methoxynaphthalen-2-yl)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 cell permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
a.) CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CC/C(C)=N\O)s3)c(F)c2)C(=O)O1
b.) COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
Answer: b |
|
naproxen sodium | COc1ccc2cc(C(C)C(=O)[O-])ccc2c1.[Na+] | -4.33 | test | COc1ccc2cc(C(C)C(=O)[O-])ccc2c1.[Na+] | [C][O][C][=C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=C][C][Ring1][O][=C][Ring1][#C].[Na+1] | CDBRNDSHEYLDJV-UHFFFAOYSA-M | sodium;2-(6-methoxynaphthalen-2-yl)propanoate | 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 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
b CN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccc4)nc4ccccc34)C[C@H]2C1=O
c COc1ccc2cc(C(C)C(=O)[O-])ccc2c1.[Na+]
Answer: c |
|
N-carbobenzoxy-tryptophan | O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1 | -5.8 | test | O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1 | [O][=C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | AHYFYYVVAXRMKB-UHFFFAOYSA-N | 3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)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 cell effective permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
a.) O=C1CC(c2ccc(O)cc2)Oc2cc(O)ccc21
b.) O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
c.) COC(C)(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C
d.) O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
e.) CC(C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1S2
Answer: b |
|
sulfasalazine | O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | -5.378171 | test | O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | [O][=C][Branch1][C][O][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] | NCEXYHBECQHGNR-QZQOTICOSA-N | 2-oxidanyl-5-[(E)-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoicacid | 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) C/C=C(/C)C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@H](O)C(C)(C)O
(b) O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
(c) Nc1nc(=O)c2ncn([C@@H]3C[C@H](CO)[C@H]3CO)c2[nH]1
(d) 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
Answer: b |
|
benzoic acid | O=C(O)c1ccccc1 | -4.005 | test | O=C(O)c1ccccc1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | WPYMKLBDIGXBTP-UHFFFAOYSA-N | benzoicacid | 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. O=C(O)c1ccccc1
b. O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
c. C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
d. CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
e. CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CON=C(N)N)CC2)c1
Answer: a |
|
cephalexin | CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1 | -6.36 | test | CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1 | [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][S][C][Ring2][Ring1][#Branch1] | ZAIPMKNFIOOWCQ-UHFFFAOYSA-N | 7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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) COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5COC(c6cccs6)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
(b) CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
(c) CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(C)=O
(d) CCCCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
(e) CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
Answer: e |
|
cephalexin acetylated | CC(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)c1ccccc1 | -6.63 | test | CC(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)c1ccccc1 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][C][C][S][C][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | KTXQFHYQZFMPJG-UHFFFAOYSA-N | 7-[(2-acetamido-2-phenyl-ethanoyl)amino]-3-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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 additional words.
Options:
a.) C/C=C\C#CC/C=C\CCCCCC(C)=O
b.) Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
c.) CC(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)c1ccccc1
Answer: c |
|
7 | CNS(=O)(=O)c1ccc(Cl)cc1 | -4.186419 | test | CNS(=O)(=O)c1ccc(Cl)cc1 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | PJHYEBDREIJPKX-UHFFFAOYSA-N | 4-chloro-N-methylbenzenesulfonamide | 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 N#Cc1ccc(NCC(F)(F)c2cccc(F)c2)c(F)c1CC(=O)NCCONC(=N)N
b CNS(=O)(=O)c1ccc(Cl)cc1
c CCOc1ccccc1OCC1CNCCO1
d COC(=O)c1ccc(O)cc1
Answer: b |
|
Metoprolol | COCCc1ccc(OCC(O)CNC(C)C)cc1 | -4.349301 | test | COCCc1ccc(OCC(O)CNC(C)C)cc1 | [C][O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C] | IUBSYMUCCVWXPE-UHFFFAOYSA-N | 1-[4-(2-methoxyethyl)cyclohexa-1,3,5-trien-1-yl]oxy-3-(propan-2-ylamino)propan-2-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 cell permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
(a) COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
(b) COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
(c) CC(C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
(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)nc2c1C
(e) COCCc1ccc(OCC(O)CNC(C)C)cc1
Answer: e |
|
2h | CCOC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 | -4.60206 | test | CCOC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 | [C][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] | NDUITOJEZKAZBB-LLVKDONJSA-N | ethyl 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 permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
a CCOC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
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
c COC1CC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1O
d COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
Answer: a |
|
1 | COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 | -4.468521 | test | COC(=O)c1c(Cl)cccc1-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][C][=C][Ring1][#Branch1][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] | WZZIQHIQMWJNLU-LLVKDONJSA-N | methyl 2-chloro-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 permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
(a) NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
(b) COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
(c) O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
(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(-n3ccc(C(C)C)n3)nc2c1C
(e) C[C@H](N)Cc1ccccc1
Answer: b |
|
883-(cis)-[2-(E-Phenylvinyl)-1,3-dioxan-5-yl]phenylacetamide (14a) | C=C(c1ccccc1)C1OCC(NC(=O)Cc2ccccc2)CO1 | -5.049879 | test | C=C(c1ccccc1)C1OCC(NC(=O)Cc2ccccc2)CO1 | [C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][S] | MXBNEZNLOFMGED-UHFFFAOYSA-N | 2-phenyl-N-[2-(1-phenylethenyl)-1,3-dioxan-5-yl]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 permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
a. COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC
b. C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
c. C=C(c1ccccc1)C1OCC(NC(=O)Cc2ccccc2)CO1
d. C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O
Answer: c |
|
107-zidovudine | Cc1cn([C@H]2C[C@H]([N-][NH+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O | -5.185087 | test | Cc1cn([C@H]2C[C@H]([N-][NH+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O | [C][C][=C][N][Branch1][P][C@H1][C][C@H1][Branch1][Ring2][N-1][NH1+1][=N][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][Ring1][P][=O] | IHOBRAYMCPRMCF-XLPZGREQSA-N | [(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-iminoazaniumylazanide | 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: Cc1cn([C@H]2C[C@H]([N-][NH+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O
b: CN(C)CCC=C1c2ccccc2CCc2ccccc21
Answer: a |
|
174-Guanabenz | NC(N)=N/N=C/c1c(Cl)cccc1Cl | -4.363412 | test | NC(N)=N/N=C/c1c(Cl)cccc1Cl | [N][C][Branch1][C][N][=N][/N][=C][/C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | WDZVGELJXXEGPV-YIXHJXPBSA-N | 2-[(E)-(2,6-dichlorophenyl)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 permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
a Cc1c(O)c(=O)ccn1C
b CCCCCCCCCC(=O)N1CCNCC1
c CC1CCN(C(=O)CC(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
d NC(N)=N/N=C/c1c(Cl)cccc1Cl
Answer: d |
|
205-Fluoxetine | CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | -4.929962 | test | CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | [C][N][C][C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | RTHCYVBBDHJXIQ-UHFFFAOYSA-N | N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-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 cell effective permeability.
Constraint: You must select all options from a or b without using any additional words.
Options:
a) CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
b) CC(C)(C)c1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1
Answer: a |
|
285-Ephedrine | CN[C@@H](C)[C@@H](O)c1ccccc1 | -4.9914 | test | CN[C@@H](C)[C@@H](O)c1ccccc1 | [C][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | KWGRBVOPPLSCSI-WCBMZHEXSA-N | (1S,2S)-2-(methylamino)-1-phenylpropan-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, or d without using any other words.
Options:
a: O=c1cc(-c2ccccc2)oc2ccccc12
b: O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
c: C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O
d: CN[C@@H](C)[C@@H](O)c1ccccc1
Answer: d |
|
403-Atorvastatin | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O | -5.309804 | test | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O | [C][C][Branch1][C][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O] | XUKUURHRXDUEBC-SVBPBHIXSA-N | (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic 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, or d without using any other words.
Options:
a. O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccnn1CCc1ccncc1
b. CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O
c. CCOc1cccc(NC(=O)OCCN2CCCC2)c1
d. Nc1nc2c(ncn2C2[C@@H](CO)C[C@@H]2CO)c(=O)[nH]1
Answer: b |
|
Amphetamine sulfate | C[C@H](N)Cc1ccccc1 | -4.39 | test | C[C@H](N)Cc1ccccc1 | [C][C@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | KWTSXDURSIMDCE-QMMMGPOBSA-N | (2S)-1-phenylpropan-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 cell permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
a. COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(OC)cc1
b. Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2cccc(CN)c2)n1
c. C[C@H](N)Cc1ccccc1
d. 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
e. CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
Answer: c |
|
Artesunate | CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4 | -5.4 | test | CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4 | [C][C][C][C][C][C][Branch1][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][O][C][O][C][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch1][C][Ring1][Branch2][Ring2][Ring1][Branch1][O][O][Ring1][Branch2] | FIHJKUPKCHIPAT-UHFFFAOYSA-N | 4-oxo-4-[(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)oxy]butanoic 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) CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4
b) CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
c) CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
Answer: a |
|
Atorvastatin | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O | -5.31 | test | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O | [C][C][Branch1][C][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O] | XUKUURHRXDUEBC-KAYWLYCHSA-N | (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic 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, or d without using any additional words.
Options:
[a] CC(=O)NCC1CN(c2ccc(C(C)O)cc2)C(=O)N1
[b] CN[C@@H](CCSC)C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
[c] C/C=C/c1cc(OC)c2c(c1)C(C)C(c1cc(OC)c(O)c(OC)c1)O2
[d] CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
Answer: d |
|
Bisoprolol | CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 | -4.76 | test | CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 | [C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][O][C][O][C][C][O][C][Branch1][C][C][C][C][=C][Ring1][=C] | VHYCDWMUTMEGQY-UHFFFAOYSA-N | 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-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 cell permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
[a] Cn1cncc1CN1CC(N(Cc2ccccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
[b] CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
[c] CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(C)=O
[d] CN1CCN(C(=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)CC1
[e] CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
Answer: e |
|
Bupropion | CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 | -3.951954 | test | CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 | [C][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | SNPPWIUOZRMYNY-UHFFFAOYSA-N | 2-(tert-butylamino)-1-(3-chlorocyclohexa-2,4,6-trien-1-yl)propan-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 permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
[a] Cc1ccc(/C(=C/CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
[b] CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
Answer: b |
|
Cetirizine | O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | -5.5 | test | O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | [O][=C][Branch1][C][O][C][O][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | ZKLPARSLTMPFCP-UHFFFAOYSA-N | 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]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, d, or e without using any other words.
Options:
a CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1
b O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
c O=c1[nH]c2cc(Cl)ccc2o1
d CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1
e Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
Answer: b |
|
Chloroquine | CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | -4.55 | test | CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | [C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1] | WHTVZRBIWZFKQO-UHFFFAOYSA-N | 4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine | 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: O=C(O)C(O)Cc1ccc(O)c(O)c1
b: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
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)nc(-c3ccc(F)cc3)nc2c1
d: C[C@@H]1O[C@@H](c2ccc(Cl)cc2)OC[C@H]1NC(=O)Cc1ccccc1
e: COc1cncc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)c1
Answer: b |
|
Chlorzoxazone | O=c1[nH]c2cc(Cl)ccc2o1 | -4.19 | test | O=c1[nH]c2cc(Cl)ccc2o1 | [O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | TZFWDZFKRBELIQ-UHFFFAOYSA-N | 5-chloro-3H-1,3-benzoxazol-2-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 other words.
Options:
a COC(=O)c1c(Cl)cccc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
b CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
c O=c1[nH]c2cc(Cl)ccc2o1
d CCC(C)C(=O)O[C@@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]21
Answer: c |
|
Dextromethorphan | COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3 | -4.74 | test | COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][Ring2][C][Ring1][O][N][Branch1][C][C][C][C][Ring1][N] | MKXZASYAUGDDCJ-UHFFFAOYSA-N | 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 effective permeability.
Constraint: You must select all options from a, b, or c 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: COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
c: C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O
Answer: b |
|
Enalaprilat | C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O | -5.88 | test | C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O | [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] | LZFZMUMEGBBDTC-NWANDNLSSA-N | (2R)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]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 permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
a. C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
b. NC(N)=NN=Cc1c(Cl)cccc1Cl
c. NNc1nncc2ccccc12
d. C[C@@H]1O[C@@H](c2ccc(Cl)cc2)OC[C@H]1N
e. COc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2
Answer: a |
|
Fluoxetine | CNCCC(Oc1ccc(C)cc1)c1ccccc1 | -4.55 | test | CNCCC(Oc1ccc(C)cc1)c1ccccc1 | [C][N][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | HBZGYXADKHAYTM-UHFFFAOYSA-N | N-methyl-3-(4-methylphenoxy)-3-phenylpropan-1-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, c, or d without using any additional words.
Options:
[a] CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OCOC(=O)C(C)(C)C)CC3)CC2=O)cc1
[b] Cn1cncc1CN1CC(N(Cc2cccc(-n3cccc3)c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
[c] CC(C)(C)C(=O)OCOC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1
[d] CNCCC(Oc1ccc(C)cc1)c1ccccc1
Answer: d |
|
Lamivudine | Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1 | -5.42 | test | Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1 | [N][C][C][=C][N][Branch1][N][C@@H1][C][S][C@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][N][=Ring1][=C] | JTEGQNOMFQHVDC-NKWVEPMBSA-N | 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-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 permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
[a] Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
[b] Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
[c] C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O
[d] Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1
[e] CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)cc1
Answer: a |
|
Lomefloxacin | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 | -4.8 | test | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 | [C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][N][N][C][C][N][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][#C][Ring2][Ring1][#Branch1] | ZEKZLJVOYLTDKK-UHFFFAOYSA-N | 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-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 effective permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
a) CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
b) COCCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2ccc3c(c2)OCO3)c2ccc(COC)cc21
c) CC1CN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)CC(C)N1
Answer: a |
|
Nelfinavir | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | -6.15 | test | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | [C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | QAGYKUNXZHXKMR-HKWSIXNMSA-N | (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-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 or b without using any other words.
Options:
[a] Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
[b] C=CCc1cc(OC)c(OC(C)C(O)c2ccc(OC)c(OC)c2)c(OC)c1
Answer: a |
|
Olopatadine | CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21 | -5.01 | test | CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21 | [C][N][Branch1][C][C][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring1] | JBIMVDZLSHOPLA-LSCVHKIXSA-N | 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]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, or c without using any additional words.
Options:
a: CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CON=C(N)N)CC2)c1
b: COC(C)(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C
c: CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21
Answer: c |
|
Promazine | CN(C)CCCN1c2ccccc2Sc2ccccc21 | -4.38 | test | CN(C)CCCN1c2ccccc2Sc2ccccc21 | [C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | ZGUGWUXLJSTTMA-UHFFFAOYSA-N | N,N-dimethyl-3-phenothiazin-10-ylpropan-1-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 cell permeability.
Constraint: You must select all options from a, b, c, or d without using any other words.
Options:
a) CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1
b) C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)C(C)C
c) CN(C)CCCN1c2ccccc2Sc2ccccc21
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)nc2c1C
Answer: c |
|
Rofecoxib | NS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 | -4.62 | test | NS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][N][C][=C][Ring2][Ring1][C] | KKUOWOQXXDOGDC-UHFFFAOYSA-N | 4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfonamide | 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) C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
(b) N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
(c) NS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
(d) CN(C)CCC=C1c2ccccc2CCc2ccccc21
Answer: c |
|
Sorivudine (BVaraU) | O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br | -5.39 | test | O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br | [O][=C][NH1][C][=Branch1][C][=O][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=C][Ring1][S][/C][=C][/Br] | GCQYYIHYQMVWLT-HQNLTJAPSA-N | 5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-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, or d without using any additional words.
Options:
a CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1
b CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
c CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
d O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br
Answer: d |
|
Zomepirac | Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 | -4.61 | test | Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 | [C][C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Branch1][C][C][C][=Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | ZXVNMYWKKDOREA-UHFFFAOYSA-N | 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]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, d, or e without using any additional words.
Options:
a: O=C(O)CC(C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
b: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N(O)O)cccc3nc2-1
c: Nc1nc(O)c2ncn([C@@H]3C[C@H](CO)[C@H]3CO)c2n1
d: C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
e: Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
Answer: e |
|
N-Acetyl-D-valyl-D-phenylalanine N-Methylamide (3a) | CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(C)=O)C(C)C | -5.390024 | test | CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(C)=O)C(C)C | [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][N][C][Branch1][C][C][=O][C][Branch1][C][C][C] | XXPVTTLGDCSDFS-HUUCEWRRSA-N | (2R)-2-acetamido-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]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, b, or c without using any other words.
Options:
[a] CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
[b] CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(C)=O)C(C)C
[c] N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O
Answer: b |
|
Betaxolol ester | CC(C)NCC(COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1 | -4.130081 | test | CC(C)NCC(COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1 | [C][C][Branch1][C][C][N][C][C][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-UHFFFAOYSA-N | [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 cell permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
a CC(C)NCC(COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1
b CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
Answer: a |
|
Epinephrine | CNCC(O)c1ccc(O)c(O)c1 | -6.018865 | test | CNCC(O)c1ccc(O)c(O)c1 | [C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] | UCTWMZQNUQWSLP-UHFFFAOYSA-N | 4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3,5-triene-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 effective permeability.
Constraint: You must select all options from a or b without using any additional words.
Options:
(a) CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
(b) CNCC(O)c1ccc(O)c(O)c1
Answer: b |
|
Fleroxacin | CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 | -4.809974 | test | CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 | [C][N][C][C][N][Branch2][Ring2][Ring1][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][Ring2][C][C][F][C][Ring1][=N][=C][Ring2][Ring1][C][F][C][C][Ring2][Ring1][=Branch2] | XBJBPGROQZJDOJ-UHFFFAOYSA-N | 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-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 permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
a. CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
b. COc1c2ccoc2c(OCC2OC2(C)C)c2oc(=O)ccc12
Answer: a |
|
BVaraU | O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1/C=C/Br | -5.39897 | test | O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1/C=C/Br | [O][=C][NH1][C][=Branch1][C][=O][N][Branch1][S][C@H1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=C][Ring1][S][/C][=C][/Br] | GCQYYIHYQMVWLT-AADLVWAJSA-N | 5-[(E)-2-bromoethenyl]-1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-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 additional words.
Options:
a) CC(C)NCC(COc1cccc2ccccc12)OC(=O)C1CC1
b) O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O
c) Cn1c(N2CCN(CCCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
d) CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(C)=O
e) O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1/C=C/Br
Answer: e |
|
H 95/71 | CC(C)NCC(O)COc1ccc(NC=O)cc1 | -5.427984 | test | CC(C)NCC(O)COc1ccc(NC=O)cc1 | [C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][Ring2][N][C][=O][C][=C][Ring1][=Branch2] | XRTJUQUBUGUQLA-UHFFFAOYSA-N | N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]formamide | 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. CC(=O)N[C@@H](Cc1ccccc1)C(N)=O
b. COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
c. COc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1
d. CC(C)NCC(O)COc1ccc(NC=O)cc1
Answer: d |
|
PNU-184148 | O=C(CO)N1CCN(c2ccc(N3C[C@H](CNC(=S)C4CC4)OC3=O)cc2F)CC1 | -4.430899 | test | O=C(CO)N1CCN(c2ccc(N3C[C@H](CNC(=S)C4CC4)OC3=O)cc2F)CC1 | [O][=C][Branch1][Ring1][C][O][N][C][C][N][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C@H1][Branch1][N][C][N][C][=Branch1][C][=S][C][C][C][Ring1][Ring1][O][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1][F][C][C][Ring2][Ring1][#Branch2] | GBGSQPWVUKYRIX-HNNXBMFYSA-N | N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide | 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) C=CCc1cc(OC)c(OC(C)C(O)c2ccc(OC)c(OC)c2)c(OC)c1
(b) O=C(CO)N1CCN(c2ccc(N3C[C@H](CNC(=S)C4CC4)OC3=O)cc2F)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(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
(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)NCCF
Answer: b |
|
PNU-184421 | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C#N)nc3)c(F)c2)C(=O)O1 | -4.378376 | test | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C#N)nc3)c(F)c2)C(=O)O1 | [C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1] | FIMPFIHOGOZRIN-HNNXBMFYSA-N | N-[[(5S)-3-[4-(6-cyanopyridin-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]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 other words.
Options:
[a] CCCCCCCCCC(=O)N1CCNCC1
[b] Clc1ccc(C2CN3CCN=C3c3ccccc32)cc1
[c] C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
[d] CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C#N)nc3)c(F)c2)C(=O)O1
[e] O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
Answer: d |
|
PNU-179399 | NC(=S)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 | -5.888028 | test | NC(=S)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 | [N][C][=Branch1][C][=S][N][C][C@H1][C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][#C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1] | OXTPTXFMDKIQLD-LBPRGKRZSA-N | [(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea | 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] NC(=S)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1
[b] CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
[c] NC(CCC(=O)O)C(=O)O
Answer: a |
|
6MAQH (W2) | O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12 | -4.849622 | test | O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12 | [O][=C][Branch1][Ring1][C][S][N][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | KQBNGYXGCIUPHR-UHFFFAOYSA-N | N-quinolin-8-yl-6-[(2-sulfanylacetyl)amino]hexanamide | 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.) CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1
b.) Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(C(C)(C)C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
c.) O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12
d.) O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nn3ccccc23)cc1
e.) CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
Answer: c |
|
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 permeability.
Constraint: You must select all options from a, b, or c without using any other words.
Options:
a: N=C(N)c1ccc2nc(-c3ccccn3)[nH]c2c1
b: CCC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
c: CC(=S)NC[C@H]1CN(c2ccc(N3CCCS(=O)(=O)CC3)c(F)c2)C(=O)O1
Answer: b |
|
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 permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
a: 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
b: Cc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCONC(=N)N)c2F)nc1
Answer: a |
|
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 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)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2s1
b) NC(Cc1c[nH]c2ccccc12)C(=O)O
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, c, d, or e without using any additional words.
Options:
a.) CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
b.) O=C1c2ccccc2-n2c1nc1ccccc1c2=O
c.) CC(C)(C)c1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1
d.) O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2o1
e.) O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nn3ccccc23)cc1
Answer: d |
|
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, or c without using any other words.
Options:
a.) CC(=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
b.) Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
c.) O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
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, or d without using any additional words.
Options:
a) COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
b) Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1C(F)(F)F
c) CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(C)=O
d) O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCC(=O)N2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
Answer: d |
|
(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 cell effective permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
a) CN1C(=O)CC(N2CCN(CC/C=C3/c4ccccc4COc4ccc(C(=O)O)cc43)CC2)N(C)C1=O
b) Cc1ccncc1
c) CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1
d) CC(NC(=O)[C@@H](N)CCC(=O)OCc1ccccc1)C(=O)O
Answer: c |
|
(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 permeability.
Constraint: You must select all options from a, b, or c without using any other words.
Options:
a: CCCCCCCC/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1
b: CC(=O)N[C@@H](Cc1ccccc1)C(N)=O
c: OCc1ccncc1
Answer: a |
|
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 or b without using any other words.
Options:
[a] Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.O.[Na+]
[b] COc1ccc(/C=C/CCO)cc1OC
Answer: b |
|
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 other words.
Options:
(a) CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
(b) CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
(c) Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1
(d) COC(=O)C1CCN(C(=O)CC(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
(e) CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(C)=O
Answer: c |
|
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 permeability.
Constraint: You must select all options from a or b without using any additional words.
Options:
a) Oc1cccc2ccccc12
b) C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CO)C(=O)O
Answer: b |
|
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. COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
b. CC1CCN(C(=O)CC(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
c. CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
Answer: c |
|
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 permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
a: COC(=O)c1ccc(O)cc1
b: COc1cnn(C)c(=O)c1-c1ccc(C[C@@H](CO)NC(=O)c2c(Cl)cccc2Cl)cc1
c: Nc1nc2c(ncn2C2[C@@H](CO)C[C@@H]2CO)c(=O)[nH]1
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 cell permeability.
Constraint: You must select all options from a or b without using any additional 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. N=C(N)c1ccc2nc(-c3ccccn3)[nH]c2c1
Answer: a |
|
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 permeability.
Constraint: You must select all options from a, b, or c 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)nc2c1Cl
b. COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1
c. O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
Answer: a |
|
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 permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
a) O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc(-c2ccccc2)cc1
b) CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C
c) COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
d) COCCc1ccc(OCC(O)CNC(C)C)cc1
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)nc2c1C
Answer: c |
|
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 permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
a. O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccncc1
b. C/C=C/c1cc(OC)c2c(c1)C(C)C(c1cc(OC)c(O)c(OC)c1)O2
c. OCC(O)CO
d. CCN(CC)c1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1
e. CC1CCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)OC1
Answer: a |
|
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 permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
a CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1
b O=C(Nc1cccc(OC(F)(F)F)c1)c1nscc1NCc1ccncc1
c CC1OC(O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)C(O)C(O)C1O
d COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(F)ccc12
e O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
Answer: b |
|
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 effective permeability.
Constraint: You must select all options from a, b, c, or d without using any other words.
Options:
a: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
b: CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cnn(C)c3)CSC2(C)C)C(=O)OCOC(=O)C(C)(C)C)cc1
c: CC(C)(C)c1cccc(NC(=O)c2nscc2NCc2ccncc2)c1
d: O=C1c2ccccc2-n2c1nc1ccccc1c2=O
Answer: c |
|
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 or b without using any additional words.
Options:
a. O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccncc1
b. C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
Answer: a |
|
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 permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
(a) CCCCCCCCCC(=O)N1CCNCC1
(b) CC(NC(=O)[C@@H](N)CCC(=O)OCc1ccccc1)C(=O)O
Answer: b |
|
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 cell permeability.
Constraint: You must select all options from a, b, c, or d without using any other words.
Options:
(a) CC(NC(=O)[C@@H](N)COCc1ccccc1)C(=O)O
(b) COc1cncc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)c1
(c) CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
(d) CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
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 effective permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
[a] CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@@H](O)[C@H](O)C1CC1
[b] Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
[c] c1ccc(-c2cccnc2)cc1
Answer: b |
|
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 effective permeability.
Constraint: You must select all options from a or b without using any other words.
Options:
a: CC(=O)N[C@H](CC1CCCCC1)C(=O)NCCc1ccccc1
b: CC(=O)NC(O)CNc1ccc(C(C)=O)cc1
Answer: b |
|
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 cell permeability.
Constraint: You must select all options from a, b, c, or d without using any other words.
Options:
a) Oc1cccc2ccccc12
b) COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
c) CN1C2CC[C@@H]1CC(OC(c1ccccc1)c1cccc(Cl)c1)C2
d) CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
Answer: a |
|
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 cell permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
(a) CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
(b) CC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
(c) COCCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2ccc3c(c2)OCO3)c2ccc(F)cc21
(d) C[C@]12C[C@@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO
(e) c1ccc(-c2ccncc2)cc1
Answer: b |
|
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 cell permeability.
Constraint: You must select all options from a, b, c, d, or e without using any other words.
Options:
a: CC(=S)NC[C@H]1CN(c2ccc(-c3nnc(CNS(C)(=O)=O)s3)c(F)c2)C(=O)O1
b: CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
c: Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
d: CC(C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
e: 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: d |
|
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: Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
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)nc(-c3nc(C(C)C)cs3)nc2c1
c: NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21
d: COC(=O)c1ccc(O)cc1
Answer: d |
|
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, or c without using any additional words.
Options:
(a) Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
(b) N=C(N)c1cccc(CC(CC(=O)N2CCC(C(=O)O)CC2)NS(=O)(=O)c2ccc3ccccc3c2)c1
(c) CCCCOC(=O)c1ccc(O)cc1
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 effective permeability.
Constraint: You must select all options from a or b without using any additional words.
Options:
[a] CCCCCCCCOC(=O)c1ccc(O)cc1
[b] 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 |
|
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 permeability.
Constraint: You must select all options from a, b, c, or d without using any additional words.
Options:
(a) CCC(=O)NC[C@H]1CN(c2ccc(-c3nncs3)c(F)c2)C(=O)O1
(b) Cn1c(=O)c2c(ncn2C)n(C)c1=O
(c) CN1C(=O)CC(N2CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O
(d) Clc1ccc(C2CN3CCN=C3c3ccccc32)cc1
Answer: d |
|
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 effective permeability.
Constraint: You must select all options from a, b, or c without using any other words.
Options:
a CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
b CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1
c Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1
Answer: c |
|
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 effective permeability.
Constraint: You must select all options from a, b, or c without using any additional words.
Options:
(a) CCOP(=O)(OCC)Oc1ccc(N(O)O)cc1
(b) C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)ccc2-c2nnn(C)n2)cc1F
(c) O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
Answer: a |
|
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 permeability.
Constraint: You must select all options from a, b, c, d, or e without using any additional words.
Options:
a: Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
b: Cc1c(F)c(N2CCNC(C)C2)cc2c1C(=O)C(C(=O)O)CN2C1CC1
c: CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21
d: Cc1nccc2c1[nH]c1ccccc12
e: NC(=O)Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
Answer: e |
|
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, d, or e without using any other words.
Options:
a: Clc1ccc(C2CN3CCN=C3c3ccccc32)cc1
b: CC(C)NC[C@H](COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1
c: CC(NC(=O)[C@@H](N)COCc1ccccc1)C(=O)O
d: OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1
e: C=C(c1ccccc1)C1OCC(N)CO1
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, b, c, or d without using any other words.
Options:
[a] COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
[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
[c] N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O
[d] CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
Answer: b |
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