SMILES
stringlengths 3
400
| p_np
int64 0
1
| IMAGE
imagewidth (px) 300
300
⌀ | SELFIES
stringlengths 7
1.25k
⌀ | InChI
stringlengths 19
761
⌀ | IUPAC
stringlengths 4
616
⌀ | template
stringclasses 192
values | __index_level_0__
int64 0
14.3k
|
|---|---|---|---|---|---|---|---|
C(C1(C(CCC)CC)C(NC(=S)NC1=O)=O)C | 1 | [C][Branch2][Ring1][#Branch2][C][Branch1][=Branch2][C][Branch1][Ring2][C][C][C][C][C][C][Branch1][O][N][C][=Branch1][C][=S][N][C][Ring1][=N][=O][=O][C] | InChI=1S/C12H20N2O2S/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17) | 5-ethyl-5-hexan-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione | User: Is the molecule with the {type_1} {entity_1} permeable through the membrane separating circulating blood and extracellular brain fluid?
Assistant: Yes, it is permeable through the membrane separating circulating blood and extracellular brain fluid. | 14,309 |
|
C1=C([S](C)(=O)=O)C=CC(=C1C(NCCN(CC)CC)=O)OC | 1 | [C][=C][Branch1][=Branch2][SH0][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=Branch2][Ring1][C][=C][Ring1][#Branch2][C][Branch1][O][N][C][C][N][Branch1][Ring1][C][C][C][C][=O][O][C] | InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) | N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide | User: Is the molecule with the {type_1} {entity_1} permeable through the membrane separating circulating blood and extracellular brain fluid?
Assistant: Yes, it is permeable through the membrane separating circulating blood and extracellular brain fluid. | 14,310 |
|
[C@]14([C@](OC(=O)CC)([C@@H](CC1C3[C@@](F)(C2(C(=CC(=O)C=C2)[C@@H](F)C3)C)[C@@H](O)C4)C)C(SC)=O)C | 1 | [C@][Branch2][=Branch1][Branch1][C@][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][Branch2][Branch1][C][C@@H1][Branch2][Ring2][=N][C][C][Ring1][#Branch2][C][C@@][Branch1][C][F][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][F][C][Ring1][=N][C][C@@H1][Branch1][C][O][C][Ring2][Ring1][O][C][C][Branch1][Ring1][S][C][=O][C] | InChI=1S/C25H32F2O5S/c1-6-20(30)32-25(21(31)33-5)13(2)9-15-16-11-18(26)17-10-14(28)7-8-22(17,3)24(16,27)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3/t13-,15?,16?,18+,19+,22?,23+,24+,25+/m1/s1 | [(6S,9R,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,311 |
|
C1=CSC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C | 1 | [C][=C][S][C][=C][Ring1][Branch1][N][Branch1][#C][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][Branch2][C][C][C][N][Branch1][C][C][C] | InChI=1S/C17H20N2S/c1-18(2)11-5-12-19-15-7-4-3-6-14(15)8-9-17-16(19)10-13-20-17/h3-4,6-10,13H,5,11-12H2,1-2H3 | N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,312 |
|
C1=C4C(=C2C(=C1F)SC=C2C)C3=C(CCN(C3)CC)[NH]4 | 1 | [C][=C][C][=Branch1][#C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][F][S][C][=C][Ring1][#Branch1][C][C][=C][Branch1][O][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][NH1][Ring2][Ring1][Ring1] | InChI=1S/C16H17FN2S/c1-3-19-5-4-12-10(7-19)15-13(18-12)6-11(17)16-14(15)9(2)8-20-16/h6,8,18H,3-5,7H2,1-2H3 | 14-ethyl-7-fluoro-3-methyl-5-thia-10,14-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16)-pentaene | User: Is the molecule with the {type_1} {entity_1} permeable through the membrane separating circulating blood and extracellular brain fluid?
Assistant: Yes, it is permeable through the membrane separating circulating blood and extracellular brain fluid. | 14,313 |
|
C1=C(SC=C1)C2(C(CCCC2)=O)NCC | 1 | [C][=C][Branch1][=Branch1][S][C][=C][Ring1][Branch1][C][Branch1][O][C][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][=O][N][C][C] | InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3 | 2-(ethylamino)-2-thiophen-2-ylcyclohexan-1-one | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,314 |
|
CSC(=O)C3(O)C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C | 1 | [C][S][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][#Branch1][Ring2][Ring1][C][C] | InChI=1S/C22H29FO4S/c1-12-9-16-15-6-5-13-10-14(24)7-8-19(13,2)21(15,23)17(25)11-20(16,3)22(12,27)18(26)28-4/h7-8,10,12,15-17,25,27H,5-6,9,11H2,1-4H3 | S-methyl 9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate | User: Is the molecule with the {type_1} {entity_1} permeable through the membrane separating circulating blood and extracellular brain fluid?
Assistant: Yes, it is permeable through the membrane separating circulating blood and extracellular brain fluid. | 14,315 |
|
C1=CC(=CC=C1B2OCC(CCC)(C)CO2)C | 1 | [C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][=Branch1][B][O][C][C][Branch1][Ring2][C][C][C][Branch1][C][C][C][O][Ring1][#Branch2][C] | InChI=1S/C14H21BO2/c1-4-9-14(3)10-16-15(17-11-14)13-7-5-12(2)6-8-13/h5-8H,4,9-11H2,1-3H3 | 5-methyl-2-(4-methylphenyl)-5-propyl-1,3,2-dioxaborinane | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,316 |
|
C2=C(N1CC(CO)OC1=O)C=CC=C2C | 1 | [C][=C][Branch1][=N][N][C][C][Branch1][Ring1][C][O][O][C][Ring1][#Branch1][=O][C][=C][C][=C][Ring1][=C][C] | InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3 | 5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,317 |
|
[C@H](OC1=C(C=CC=C1)C)(C2=CC=CC=C2)CCNC | 1 | [C@H1][Branch1][=N][O][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C] | InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 | (3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,318 |
|
C1=CC=CC(=C1N3CCN(CCCOC2=CC=CC=N2)CC3)C | 1 | [C][=C][C][=C][C][=Branch2][Ring1][#Branch2][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S][C] | InChI=1S/C19H25N3O/c1-17-7-2-3-8-18(17)22-14-12-21(13-15-22)11-6-16-23-19-9-4-5-10-20-19/h2-5,7-10H,6,11-16H2,1H3 | 1-(2-methylphenyl)-4-(3-pyridin-2-yloxypropyl)piperazine | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,319 |
|
[C@H]2(C1=CC(=C(OC)C=C1CCN(C2)C)OC)C3=CC=CC=C3 | 1 | [C@H1][Branch2][Ring1][O][C][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][N][Branch1][Ring2][C][Ring1][=N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3/t17-/m1/s1 | (5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine | User: Is the molecule with the {type_1} {entity_1} permeable through the membrane separating circulating blood and extracellular brain fluid?
Assistant: Yes, it is permeable through the membrane separating circulating blood and extracellular brain fluid. | 14,320 |
|
[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CO)=O | 1 | [C@@][Branch2][Branch1][=C][C@@][Branch2][Branch1][=Branch2][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@H1][Ring2][Ring1][Branch1][O][C][Branch1][Branch1][O][Ring2][Ring1][Branch2][Branch1][C][C][C][C][C][Branch1][Ring1][C][O][=O] | InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 | (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one | User: Is the molecule with the {type_1} {entity_1} permeable through the membrane separating circulating blood and extracellular brain fluid?
Assistant: Yes, it is permeable through the membrane separating circulating blood and extracellular brain fluid. | 14,321 |
|
[C@]34([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]([C@@]4(C(COC(C)=O)=O)O)OC(C)=O)C | 1 | [C@][Branch2][=Branch1][Branch1][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@H1][Branch2][Ring1][Ring1][C@@][Ring2][Ring1][Branch1][Branch1][N][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=O][O][O][C][Branch1][C][C][=O][C] | InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1 | [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate | User: Is the molecule with the {type_1} {entity_1} permeable through the membrane separating circulating blood and extracellular brain fluid?
Assistant: Yes, it is permeable through the membrane separating circulating blood and extracellular brain fluid. | 14,322 |
|
[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(CC(C)(C)C)=O)=O | 1 | [C@@][Branch2][Branch1][=C][C@@][Branch2][Branch1][=Branch2][C@H1][Branch2][Ring2][Ring2][C@H1][C@][Branch2][Ring1][Branch1][C@@][Branch1][P][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Branch1][C][F][C@H1][Branch1][Ring2][C][Ring1][P][O][C][C@H1][Ring2][Ring1][Branch1][O][C][Branch1][Branch1][O][Ring2][Ring1][Branch2][Branch1][C][C][C][C][C][Branch1][S][C][O][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=O][=O] | InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1 | [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3,3-dimethylbutanoate | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,323 |
|
C1=C(NC(C(Cl)(Cl)Cl)=O)C=CC(=C1)O | 1 | [C][=C][Branch1][=C][N][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][=N][O] | InChI=1S/C8H6Cl3NO2/c9-8(10,11)7(14)12-5-1-3-6(13)4-2-5/h1-4,13H,(H,12,14) | 2,2,2-trichloro-N-(4-hydroxyphenyl)acetamide | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,324 |
|
C1=C(C(F)(F)F)C=CC3=C1N(C2=CC=CC=C2)C(CC(N3C)=O)=O | 1 | [C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][#Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][Branch1][Branch1][N][Ring1][=N][C][=O][=O] | InChI=1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3 | 1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,325 |
|
C1=CC=C2C(=C1)SC3=C(N2CC(C)CN(C)C)C=C(C=C3)C(F)(F)F | 1 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][Branch1][#C][N][Ring1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][Branch1][Branch1][C][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C19H21F3N2S/c1-13(11-23(2)3)12-24-15-6-4-5-7-17(15)25-18-9-8-14(10-16(18)24)19(20,21)22/h4-10,13H,11-12H2,1-3H3 | N,N,2-trimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine | User: Is the molecule with the {type_1} {entity_1} permeable through the membrane separating circulating blood and extracellular brain fluid?
Assistant: Yes, it is permeable through the membrane separating circulating blood and extracellular brain fluid. | 14,326 |
|
C1=C(C=CC3=C1N(CCCN2CCN(CC2)C)C4=C(S3)C=CC=C4)C(F)(F)F | 1 | [C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][Branch1][Ring2][S][Ring1][S][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3 | 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,327 |
|
CC1(C(N(C(O1)=O)C)=O)C | 1 | [C][C][Branch1][S][C][Branch1][N][N][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][Branch1][=O][C][=O][C] | InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3 | 3,5,5-trimethyl-1,3-oxazolidine-2,4-dione | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,328 |
|
[C@H]13N([C@H](CC(C1)NC(C2=CC=CC(=C2OC)OC)=O)CC3)CC4=CC=CC=C4 | 1 | [C@H1][N][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][N][C][Branch1][#C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][=O][C][C][Ring2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C23H28N2O3/c1-27-21-10-6-9-20(22(21)28-2)23(26)24-17-13-18-11-12-19(14-17)25(18)15-16-7-4-3-5-8-16/h3-10,17-19H,11-15H2,1-2H3,(H,24,26)/t17?,18-,19+ | N-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dimethoxybenzamide | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,329 |
|
C1=C2C(=CC=C1)N(C(Cl)(CN=C2C3=CC=CC=C3Cl)CO)C | 1 | [C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][#C][C][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][O][C] | InChI=1S/C17H16Cl2N2O/c1-21-15-9-5-3-7-13(15)16(20-10-17(21,19)11-22)12-6-2-4-8-14(12)18/h2-9,22H,10-11H2,1H3 | [2-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-yl]methanol | User: Is the molecule with the {type_1} {entity_1} permeable through the membrane separating circulating blood and extracellular brain fluid?
Assistant: Yes, it is permeable through the membrane separating circulating blood and extracellular brain fluid. | 14,330 |
|
CC4CC3C2CC(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)CCl | 1 | [C][C][C][C][C][C][C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][Ring1][Branch1][C][C][C][Ring2][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][C][Cl] | InChI=1S/C22H27ClF2O4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3 | 17-(2-chloroacetyl)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,331 |
|
C(C(C(N)=O)(CC)CC)C=C | 1 | [C][Branch1][#C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][Ring1][C][C][C][C][C][=C] | InChI=1S/C9H17NO/c1-4-7-9(5-2,6-3)8(10)11/h4H,1,5-7H2,2-3H3,(H2,10,11) | 2,2-diethylpent-4-enamide | User: Is the molecule with the {type_1} {entity_1} permeable through the membrane separating circulating blood and extracellular brain fluid?
Assistant: Yes, it is permeable through the membrane separating circulating blood and extracellular brain fluid. | 14,332 |
|
C(C(C(CC)C)C(N)=O)C | 1 | [C][Branch1][#C][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Branch1][C][N][=O][C] | InChI=1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10) | 2-ethyl-3-methylpentanamide | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,333 |
|
[C@@H]1(C[C@H]3[C@H]2[C@@]1(O[C@H](O[C@H]2OC)[C@@H]3C)CN4CCCCC4)O | 1 | [C@@H1][Branch2][Ring1][S][C][C@H1][C@H1][C@@][Ring1][Branch1][Branch1][#C][O][C@H1][Branch1][#Branch1][O][C@H1][Ring1][=Branch1][O][C][C@@H1][Ring1][#Branch2][C][C][N][C][C][C][C][C][Ring1][=Branch1][O] | InChI=1S/C16H27NO4/c1-10-11-8-12(18)16(9-17-6-4-3-5-7-17)13(11)15(19-2)20-14(10)21-16/h10-15,18H,3-9H2,1-2H3/t10-,11-,12+,13-,14+,15-,16-/m1/s1 | (1R,3R,4S,6R,7S,8R,10R)-8-methoxy-10-methyl-3-(piperidin-1-ylmethyl)-2,9-dioxatricyclo[4.3.1.03,7]decan-4-ol | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,334 |
|
C(C(CCC)C(N)=O)CC | 1 | [C][Branch1][N][C][Branch1][Ring2][C][C][C][C][Branch1][C][N][=O][C][C] | InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10) | 2-propylpentanamide | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,335 |
|
C(C1(C(NC(=O)NC1=O)=O)C(=C/CC)/C)C | 1 | [C][Branch2][Ring1][=Branch2][C][Branch1][#C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][=O][C][=Branch1][Ring2][=C][/C][C][/C][C] | InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/b7-6+ | 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,336 |
|
C(C(C1(C(NC(=O)NC1=O)=O)C=C)C)CC | 1 | [C][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][C][Branch1][#C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][=O][C][=C][C][C][C] | InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16) | 5-ethenyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione | User: Is the molecule with the {type_1} {entity_1} permeable through the membrane separating circulating blood and extracellular brain fluid?
Assistant: Yes, it is permeable through the membrane separating circulating blood and extracellular brain fluid. | 14,337 |
|
C1=C(OC)C=CC2=NC=CC(=C12)CCCC3C(CNCC3)C=C | 1 | [C][=C][Branch1][Ring1][O][C][C][=C][C][=N][C][=C][C][=Branch1][=Branch1][=C][Ring1][N][Ring1][=Branch1][C][C][C][C][C][Branch1][#Branch1][C][N][C][C][Ring1][=Branch1][C][=C] | InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3 | 4-[3-(3-ethenylpiperidin-4-yl)propyl]-6-methoxyquinoline | User: Is the molecule with the {type_1} {entity_1} permeable through the membrane separating circulating blood and extracellular brain fluid?
Assistant: Yes, it is permeable through the membrane separating circulating blood and extracellular brain fluid. | 14,338 |
|
C(OC1=NSN=C1C2=CCCN(C2)C)CCCCC | 1 | [C][Branch2][Ring1][Ring2][O][C][=N][S][N][=C][Ring1][Branch1][C][=C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][C] | InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 | 3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole | User: Is the molecule with the {type_1} {entity_1} permeable through the membrane separating circulating blood and extracellular brain fluid?
Assistant: Yes, it is permeable through the membrane separating circulating blood and extracellular brain fluid. | 14,339 |
|
C2=N[N]1C(=CC=NC1=C2C#N)C3=CC(=CC=C3)N(C(C)=O)CC | 1 | [C][=N][NH0][C][=Branch1][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][#N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C] | InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3 | N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,340 |
|
C2=C(\C(C1=CC=CN=C1)=C\CN(C)C)C=CC(=C2)Br | 1 | [C][=C][Branch2][Ring1][Ring1][\C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][\C][N][Branch1][C][C][C][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][C][Br] | InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9- | (Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine | User: Is the molecule with the {type_1} {entity_1} permeable through the membrane separating circulating blood and extracellular brain fluid?
Assistant: Yes, it is permeable through the membrane separating circulating blood and extracellular brain fluid. | 14,341 |
|
C3=C(N2C1=C([N](C)N=C1C)N(C(=O)CC2=O)C)C=CC=C3 | 1 | [C][=C][Branch2][Ring1][N][N][C][=C][Branch1][#Branch2][NH0][Branch1][C][C][N][=C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][Ring1][=N][=O][C][C][=C][C][=C][Ring2][Ring1][Branch1] | InChI=1S/C15H16N4O2/c1-10-14-15(18(3)16-10)17(2)12(20)9-13(21)19(14)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3 | 1,3,8-trimethyl-4-phenylpyrazolo[3,4-b][1,4]diazepine-5,7-dione | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,342 |
|
C3=C(C1=NCCN=C2N(NC(=C12)C)C)C=CC=C3Cl | 1 | [C][=C][Branch2][Ring1][Branch1][C][=N][C][C][N][=C][N][Branch1][O][N][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][Cl] | InChI=1S/C14H15ClN4/c1-9-12-13(10-4-3-5-11(15)8-10)16-6-7-17-14(12)19(2)18-9/h3-5,8,18H,6-7H2,1-2H3 | 4-(3-chlorophenyl)-1,3-dimethyl-7,8-dihydro-6H-pyrazolo[3,4-e][1,4]diazepine | User: Is the molecule with the {type_1} {entity_1} permeable through the membrane separating circulating blood and extracellular brain fluid?
Assistant: Yes, it is permeable through the membrane separating circulating blood and extracellular brain fluid. | 14,343 |
|
[N+](=[N-])=O | 1 | [N+1][=Branch1][C][=N-1][=O] | InChI=1S/N2O/c1-2-3 | nitrous oxide | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,344 |
|
C1=C(Cl)C(=C(C2=C1NC(=O)C(N2)=O)[N+](=O)[O-])Cl | 1 | [C][=C][Branch1][C][Cl][C][=Branch2][Ring1][=Branch2][=C][Branch1][P][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][#Branch1][=O][N+1][=Branch1][C][=O][O-1][Cl] | InChI=1S/C8H3Cl2N3O4/c9-2-1-3-5(6(4(2)10)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15) | 6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2,3-dione | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,345 |
|
[C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@@H]([C@H](O3)C[S+](CC[C@@H](C([O-])=O)N)C)O)O | 1 | [C@H1][Branch2][Ring1][Ring1][NH0][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=N][C][=N][Ring1][=Branch1][N][N][=C][Ring1][#Branch2][C@@H1][Branch2][Ring1][N][C@@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][Ring2][O][Ring1][#C][C][S+1][Branch1][N][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][O-1][=O][N][C][O][O] | InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1 | (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,346 |
|
[O+]1=N[N](C=C1[N-]C(NC2=CC=CC=C2)=O)C(CC3=CC=CC=C3)C | 1 | [O+1][=N][NH0][Branch2][Ring1][Ring1][C][=C][Ring1][Branch1][N-1][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | InChI=1S/C18H18N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H-,19,20,23) | N-phenyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,347 |
|
C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC=C(C(=C3)OC)OC)OC | 1 | [C][=C][Branch1][Ring1][O][C][C][=Branch2][Ring2][=Branch1][=C][C][=C][Ring1][Branch2][C][=Branch1][=C][=N+1][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][=Branch1][C][C][C][NH1-1][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C] | InChI=1S/C22H26N2O4/c1-7-15-13(2)24(23)22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,23H,7H2,1-6H3 | [1-(3,4-dimethoxyphenyl)-4-ethyl-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]azanide | User: Is the molecule with the {type_1} {entity_1} permeable through the membrane separating circulating blood and extracellular brain fluid?
Assistant: Yes, it is permeable through the membrane separating circulating blood and extracellular brain fluid. | 14,348 |
|
[N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-])=O)C=C1)CO)=[N-] | 1 | [N+1][=Branch2][Ring1][P][=N][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][Branch1][C][O-1][=O][C][=C][Ring1][=Branch2][C][O][=N-1] | InChI=1S/C11H13N5O5/c12-15-13-5-10(18)14-9(6-17)11(19)7-1-3-8(4-2-7)16(20)21/h1-4,9,11,17,19H,5-6H2,(H,14,18)/t9-,11-/m1/s1 | 2-azido-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide | User: Is the molecule with the {type_1} {entity_1} permeable through the blood-brain barrier?
Assistant: Yes, it is permeable through the blood-brain barrier. | 14,349 |
Subsets and Splits