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
|
|---|---|---|---|---|---|---|---|
[Cl].CC(C)NCC(O)COc1cccc2ccccc12 | 1 | [ClH0].[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | InChI=1S/C16H21NO2.Cl/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3; | 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride | The compound with the {type_1} of {entity_1} exhibits blood-brain barrier permeability. | 0 |
|
C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl | 1 | [C][=Branch1][C][=O][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][Cl][C][C][Cl] | InChI=1S/C18H27Cl2NO2/c1-18(2,3)23-17(22)6-4-5-15-7-9-16(10-8-15)21(13-11-19)14-12-20/h7-10H,4-6,11-14H2,1-3H3 | tert-butyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate | The chemical with the {type_1} of {entity_1} displays permeability through the membrane separating circulating blood and extracellular brain fluid. | 1 |
|
c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO3)=O | 1 | [C][=C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][F][C][=C][Ring1][=C][C][Branch2][Ring1][#Branch1][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][N][Ring2][Ring1][Branch1][C][Branch1][C][C][C][O][Ring2][Ring1][Branch2][=O] | InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) | 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid | The chemical with the {type_1} of {entity_1} displays permeability through the membrane separating circulating blood and extracellular brain fluid. | 2 |
|
C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C | 1 | [C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][N][C][=Branch1][C][=O][C] | InChI=1S/C17H26N2O2/c1-15(20)18-9-6-12-21-17-8-5-7-16(13-17)14-19-10-3-2-4-11-19/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H,18,20) | N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide | The chemical with the {type_1} of {entity_1} shows permeability through the blood-brain barrier. | 3 |
|
Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O | 1 | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O] | InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1 | (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | The compound with the {type_1} of {entity_1} shows permeability through the membrane separating circulating blood and extracellular brain fluid. | 4 |
|
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O | 1 | [C][C][N][C][C][N][Branch2][Branch1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring2][=Branch2][=O] | InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1 | (6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | The chemical with the {type_1} of {entity_1} displays permeability through the blood-brain barrier. | 5 |
|
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN5CCCC5)C1=O | 1 | [C][N][Branch1][C][C][C@H1][C@@H1][C][C@H1][C][=Branch2][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring1][Branch1][C][O][C][=Branch1][C][=O][\C][=Branch1][=C][=C][Branch1][C][/O][N][C][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring2][C][=O] | InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14-,15-,20-,26+,27-/m0/s1 | (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide | The compound with the {type_1} of {entity_1} displays permeability through the blood-brain barrier. | 6 |
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Cn1c2CCC(Cn3ccnc3C)C(=O)c2c4ccccc14 | 1 | [C][N][C][C][C][C][Branch1][#Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][C][=Ring1][=C][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 | 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one | The chemical with the {type_1} of {entity_1} exhibits permeability through the blood-brain barrier. | 7 |
|
COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O | 1 | [C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][Ring1][P][O][C][Branch1][C][C][=O] | InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 | [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate | The compound with the {type_1} of {entity_1} displays permeability through the blood-brain barrier. | 8 |
|
OCC(C)(O)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1 | 0 | [O][C][C][Branch1][C][C][Branch1][C][O][C][O][N][=C][Branch2][Ring1][N][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][Branch1][N][C][=C][Ring1][Branch2][C][=C][C][=C][Ring1][=Branch1][Cl][=O][N][=Ring2][Ring1][=Branch1] | InChI=1S/C17H16ClN5O4/c1-17(26,7-24)16-20-14(21-27-16)13-11-6-22(2)15(25)12-9(18)4-3-5-10(12)23(11)8-19-13/h3-5,8,24,26H,6-7H2,1-2H3 | 7-chloro-3-[5-(1,2-dihydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one | The compound with the {type_1} of {entity_1} shows no blood-brain barrier permeability. | 10 |
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CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O | 1 | [C][C][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][F][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][C][Ring1][#C][=O] | InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1 | 1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione | The compound with the {type_1} of {entity_1} shows permeability through the blood-brain barrier. | 11 |
|
C(Cl)Cl | 1 | [C][Branch1][C][Cl][Cl] | InChI=1S/CH2Cl2/c2-1-3/h1H2 | dichloromethane | The chemical with the {type_1} of {entity_1} exhibits permeability through the membrane separating circulating blood and extracellular brain fluid. | 12 |
|
C1N(C(CC2CCCCC12)C(NC(C)(C)C)=O)CC(C(Cc1ccccc1)NC(C(NC(c1nc2c(cccc2)cc1)=O)CC(N)=O)=O)O | 1 | [C][N][Branch2][Ring1][N][C][Branch1][N][C][C][C][C][C][C][C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=O][C][C][Branch2][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][S][C][Branch2][Ring1][=Branch1][N][C][Branch1][P][C][=N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][=O][C][C][Branch1][C][N][=O][=O][O] | InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) | N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide | The chemical with the {type_1} of {entity_1} displays permeability through the membrane separating circulating blood and extracellular brain fluid. | 13 |
|
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2 | 1 | [C][C][C][=Branch1][C][=O][C][Branch1][O][C][C][Branch1][C][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 | 6-(dimethylamino)-4,4-diphenylheptan-3-one | The chemical with the {type_1} of {entity_1} exhibits permeability through the blood-brain barrier. | 14 |
|
CCN1N=NN(CCN2CCC(CC2)(COC)N(C(=O)CC)c3ccccc3)C1=O | 1 | [C][C][N][N][=N][N][Branch2][Ring2][Ring1][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][Ring2][C][O][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][=O] | InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3 | N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide | The compound with the {type_1} of {entity_1} shows permeability through the blood-brain barrier. | 15 |
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CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 | 1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][C][N][C][C][C][Branch1][C][O][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 | 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide | The chemical with the {type_1} of {entity_1} exhibits blood-brain barrier permeability. | 16 |
|
CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c3ccccc3 | 1 | [C][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1 | (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-3-hydroxy-2-phenylpropanoate | The chemical with the {type_1} of {entity_1} shows permeability through the membrane separating circulating blood and extracellular brain fluid. | 17 |
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COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3 | 1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][SH0][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) | 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide | The chemical with the {type_1} of {entity_1} displays permeability through the membrane separating circulating blood and extracellular brain fluid. | 18 |
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Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl | 1 | [N][C][=N][N][=C][Branch1][Branch2][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) | 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine | The compound with the {type_1} of {entity_1} exhibits permeability through the blood-brain barrier. | 19 |
|
CCCC(C)C | 1 | [C][C][C][C][Branch1][C][C][C] | InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 | 2-methylpentane | The compound with the {type_1} of {entity_1} shows blood-brain barrier permeability. | 20 |
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c1cc2c(cc(CC3=CNC(=NC3=O)NCCSCc3oc(cc3)CN(C)C)cc2)cc1 | 0 | [C][=C][C][=C][Branch2][Ring2][O][C][=C][Branch2][Ring1][P][C][C][=C][N][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][C][C][S][C][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][C][N][Branch1][C][C][C][C][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][S] | InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30) | 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one | The chemical with the {type_1} of {entity_1} displays no permeability through the blood-brain barrier. | 22 |
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CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12 | 1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][Ring1][N][=Ring1][Branch2] | InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1 | (2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol | The compound with the {type_1} of {entity_1} displays permeability through the membrane separating circulating blood and extracellular brain fluid. | 23 |
|
CCC(=O)N(c1ccccc1)C2(CCN(CCc3sccc3)CC2)COC | 1 | [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][C][S][C][=C][C][=Ring1][Branch1][C][C][Ring1][=N][C][O][C] | InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3 | N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide | The compound with the {type_1} of {entity_1} exhibits blood-brain barrier permeability. | 24 |
|
CCNC(=NC#N)NCCSCc1c(cccn1)Br | 0 | [C][C][N][C][=Branch1][Ring2][=N][C][#N][N][C][C][S][C][C][=C][Branch1][#Branch1][C][=C][C][=N][Ring1][=Branch1][Br] | InChI=1S/C12H16BrN5S/c1-2-15-12(18-9-14)17-6-7-19-8-11-10(13)4-3-5-16-11/h3-5H,2,6-8H2,1H3,(H2,15,17,18) | 2-[2-[(3-bromopyridin-2-yl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine | The chemical with the {type_1} of {entity_1} displays no permeability through the blood-brain barrier. | 25 |
|
CN(C)C(=O)Cc1n2cc(C)ccc2nc1c3ccc(C)cc3 | 1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][C][=Ring1][#Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3 | N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide | The compound with the {type_1} of {entity_1} exhibits blood-brain barrier permeability. | 26 |
|
CN1CCN(CC1)C2=C3C=CC=CC3=Nc4ccc(Cl)cc4N2 | 1 | [C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][S] | InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3 | 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine | The compound with the {type_1} of {entity_1} displays blood-brain barrier permeability. | 27 |
|
FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1 | 1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][Branch1][C][Cl][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2 | 1-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine | The compound with the {type_1} of {entity_1} shows permeability through the blood-brain barrier. | 28 |
|
O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O | 1 | [O].[C][C][N][C][C][N][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Branch2][N][Ring1][#Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][P][=O] | InChI=1S/C23H27N5O7S.H2O/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);1H2/t13-,14-,15+,20-;/m1./s1 | (2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate | The compound with the {type_1} of {entity_1} exhibits blood-brain barrier permeability. | 29 |
|
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O | 1 | [C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O] | InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) | 5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione | The compound with the {type_1} of {entity_1} displays blood-brain barrier permeability. | 30 |
|
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O | 1 | [C][C@H1][C][O][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][=Branch1][N][=C][N][Ring2][Ring1][Branch1][C][Ring2][Ring1][Ring1][=Ring1][#Branch1][C][Branch1][C][O][=O] | InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1 | (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid | The compound with the {type_1} of {entity_1} exhibits blood-brain barrier permeability. | 31 |
|
c1ccc(C(NCCCOc2cc(CN3CCCCC3)ccc2)=O)cc1 | 1 | [C][=C][C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][O][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][=O][C][=C][Ring2][Ring1][#Branch2] | InChI=1S/C22H28N2O2/c25-22(20-10-3-1-4-11-20)23-13-8-16-26-21-12-7-9-19(17-21)18-24-14-5-2-6-15-24/h1,3-4,7,9-12,17H,2,5-6,8,13-16,18H2,(H,23,25) | N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]benzamide | The compound with the {type_1} of {entity_1} exhibits blood-brain barrier permeability. | 32 |
|
CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C | 1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][Ring1][Branch2][C][=N][Ring1][O][C][=C][S][Ring1][Branch2][C] | InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3 | tert-butyl 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylate | The chemical with the {type_1} of {entity_1} shows permeability through the blood-brain barrier. | 33 |
|
CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3 | 1 | [C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 | N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide | The compound with the {type_1} of {entity_1} shows permeability through the blood-brain barrier. | 34 |
|
CCOC(=O)c1cncn1C(C)c2ccccc2 | 1 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 | ethyl 3-(1-phenylethyl)imidazole-4-carboxylate | The chemical with the {type_1} of {entity_1} shows permeability through the membrane separating circulating blood and extracellular brain fluid. | 35 |
|
CN(C)c1cc(C2=NC(N)=NN2)ccn1 | 0 | [C][N][Branch1][C][C][C][=C][C][Branch1][O][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][=C][C][=N][Ring1][N] | InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14) | 4-(3-amino-1H-1,2,4-triazol-5-yl)-N,N-dimethylpyridin-2-amine | The chemical with the {type_1} of {entity_1} displays no permeability through the membrane separating circulating blood and extracellular brain fluid. | 36 |
|
CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 | 1 | [C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2] | InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3 | 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine | The compound with the {type_1} of {entity_1} shows permeability through the blood-brain barrier. | 37 |
|
IC1=C(N([H])[H])C=CC(C2=NC3=CC=C(O[H])C=C3S2)=C1 | 1 | [I][C][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][=C][C][Branch2][Ring1][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][H][C][=C][Ring1][Branch2][S][Ring1][O][=C][Ring2][Ring1][Ring2] | InChI=1S/C13H9IN2OS/c14-9-5-7(1-3-10(9)15)13-16-11-4-2-8(17)6-12(11)18-13/h1-6,17H,15H2 | 2-(4-amino-3-iodophenyl)-1,3-benzothiazol-6-ol | The chemical with the {type_1} of {entity_1} displays blood-brain barrier permeability. | 38 |
|
O=C(C)Nc1cc(c2csc(N=C(N)N)n2)ccc1 | 0 | [O][=C][Branch1][C][C][N][C][=C][C][Branch1][S][C][=C][S][C][Branch1][#Branch1][N][=C][Branch1][C][N][N][=N][Ring1][=Branch2][=C][C][=C][Ring1][#C] | InChI=1S/C12H13N5OS/c1-7(18)15-9-4-2-3-8(5-9)10-6-19-12(16-10)17-11(13)14/h2-6H,1H3,(H,15,18)(H4,13,14,16,17) | N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]acetamide | The compound with the {type_1} of {entity_1} displays no permeability through the blood-brain barrier. | 39 |
|
CN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34 | 1 | [C][N][C@H1][C][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+ | 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide | The compound with the {type_1} of {entity_1} exhibits blood-brain barrier permeability. | 40 |
|
C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl | 1 | [C][SH0][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl] | InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1 | 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide | The chemical with the {type_1} of {entity_1} exhibits permeability through the membrane separating circulating blood and extracellular brain fluid. | 41 |
|
c1ccc(cc1)c1csc(n1)N=C(N)N | 1 | [C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][=C][Branch1][C][N][N] | InChI=1S/C10H10N4S/c11-9(12)14-10-13-8(6-15-10)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14) | 2-(4-phenyl-1,3-thiazol-2-yl)guanidine | The compound with the {type_1} of {entity_1} exhibits permeability through the blood-brain barrier. | 42 |
|
CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2 | 1 | [C][C][C][=Branch1][C][=O][O][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][O][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1 | [(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate | The compound with the {type_1} of {entity_1} shows blood-brain barrier permeability. | 44 |
|
ClC1=CC=C(C2=C1)SC3=C(N2CCCNC)C=CC=C3 | 1 | [Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][C][=C][Branch1][=Branch2][N][Ring1][=Branch1][C][C][C][N][C][C][=C][C][=C][Ring1][N] | InChI=1S/C16H17ClN2S/c1-18-9-4-10-19-13-5-2-3-6-15(13)20-16-8-7-12(17)11-14(16)19/h2-3,5-8,11,18H,4,9-10H2,1H3 | 3-(2-chlorophenothiazin-10-yl)-N-methylpropan-1-amine | The chemical with the {type_1} of {entity_1} shows permeability through the blood-brain barrier. | 45 |
|
CN(C)Cc1ccc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)o1 | 1 | [C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][N][C][C][Branch1][=Branch1][N+1][Branch1][C][O-1][=O][=C][C][=N][Ring1][Branch2][=C][Ring1][#C][O][Ring2][Ring1][Ring2] | InChI=1S/C17H18N4O3/c1-20(2)11-14-6-7-16(24-14)12-4-3-5-13(10-12)19-17-15(21(22)23)8-9-18-17/h3-10,17,19H,11H2,1-2H3 | null | The compound with the {type_1} of {entity_1} exhibits blood-brain barrier permeability. | 46 |
|
Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O | 1 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch2][Ring2][C][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O][C][Branch1][C][O][=O] | InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1 | (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | The chemical with the {type_1} of {entity_1} exhibits blood-brain barrier permeability. | 47 |
|
n(ccc1)c(c1)CCN(C)C | 1 | [N][=Branch1][Ring2][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][Ring1][C][C][N][Branch1][C][C][C] | InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3 | N,N-dimethyl-2-pyridin-2-ylethanamine | The compound with the {type_1} of {entity_1} exhibits permeability through the blood-brain barrier. | 48 |
|
O=C1N(CCC1)CCCCN2CCN(CC2)c3cc(C(F)(F)F)ccn3 | 1 | [O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][#Branch2] | InChI=1S/C18H25F3N4O/c19-18(20,21)15-5-6-22-16(14-15)24-12-10-23(11-13-24)7-1-2-8-25-9-3-4-17(25)26/h5-6,14H,1-4,7-13H2 | 1-[4-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]butyl]pyrrolidin-2-one | The chemical with the {type_1} of {entity_1} displays permeability through the blood-brain barrier. | 49 |
|
COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 | 1 | [C][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@H1][C][C@@H1][C][C][N][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 | (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol | The compound with the {type_1} of {entity_1} shows blood-brain barrier permeability. | 50 |
|
c1(ccccc1)CC | 1 | [C][=Branch1][Branch2][=C][C][=C][C][=C][Ring1][=Branch1][C][C] | InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 | ethylbenzene | The compound with the {type_1} of {entity_1} shows permeability through the membrane separating circulating blood and extracellular brain fluid. | 51 |
|
c1ccc(cc1N)c1csc(n1)N=C(N)N | 1 | [C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][=C][Branch1][C][N][N] | InChI=1S/C10H11N5S/c11-7-3-1-2-6(4-7)8-5-16-10(14-8)15-9(12)13/h1-5H,11H2,(H4,12,13,14,15) | 2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]guanidine | The chemical with the {type_1} of {entity_1} exhibits permeability through the blood-brain barrier. | 52 |
|
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 | 1 | [C][C][C@][Branch1][C][O][C][C@H1][C][N][Branch2][#Branch1][=C][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][Ring2][C][Ring1][S][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C@H1][C@][Branch1][C][O][Branch2][Ring1][P][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Ring1][C][C][C][=C][C][N][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][C][C@H1][Ring1][O][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Branch1][=Branch2] | InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 | methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate | The compound with the {type_1} of {entity_1} displays permeability through the membrane separating circulating blood and extracellular brain fluid. | 53 |
|
c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OCC(CNC(C)C)O | 1 | [C][=Branch2][Ring1][=Branch2][=C][Branch1][P][C][=C][Branch1][=Branch2][N][C][Branch1][Ring2][C][C][C][=O][C][=C][Ring1][N][C][Branch1][C][C][=O][O][C][C][Branch1][Branch2][C][N][C][Branch1][C][C][C][O] | InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) | N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide | The compound with the {type_1} of {entity_1} displays permeability through the blood-brain barrier. | 54 |
|
ClC1=CC=C(SC(C=CC=C2)=C2N3CCCN)C3=C1 | 1 | [Cl][C][=C][C][=C][Branch1][P][S][C][Branch1][Branch1][C][=C][C][=C][=C][Ring1][C][N][C][C][C][N][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | InChI=1S/C15H15ClN2S/c16-11-6-7-15-13(10-11)18(9-3-8-17)12-4-1-2-5-14(12)19-15/h1-2,4-7,10H,3,8-9,17H2 | 3-(2-chlorophenothiazin-10-yl)propan-1-amine | The compound with the {type_1} of {entity_1} shows permeability through the membrane separating circulating blood and extracellular brain fluid. | 55 |
|
CN(C)Cc1ccc(CSCCNC2=C([N+]([O-])=O)C(Cc3ccccc3)=CN2)o1 | 1 | [C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][#C][C][S][C][C][N][C][=C][Branch1][=Branch1][N+1][Branch1][C][O-1][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][#C][O][Ring2][Ring1][=Branch2] | InChI=1S/C21H26N4O3S/c1-24(2)14-18-8-9-19(28-18)15-29-11-10-22-21-20(25(26)27)17(13-23-21)12-16-6-4-3-5-7-16/h3-9,13,22-23H,10-12,14-15H2,1-2H3 | 4-benzyl-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine | The chemical with the {type_1} of {entity_1} shows permeability through the membrane separating circulating blood and extracellular brain fluid. | 56 |
|
CNC(=NC#N)Nc1cccc(c1)c1csc(n1)N=C(N)N | 0 | [C][N][C][=Branch1][Ring2][=N][C][#N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][=C][Branch1][C][N][N] | InChI=1S/C13H14N8S/c1-17-12(18-7-14)19-9-4-2-3-8(5-9)10-6-22-13(20-10)21-11(15)16/h2-6H,1H3,(H2,17,18,19)(H4,15,16,20,21) | 1-cyano-3-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine | The chemical with the {type_1} of {entity_1} displays no permeability through the membrane separating circulating blood and extracellular brain fluid. | 57 |
|
n(ccc1)c(c1)CCNC | 1 | [N][=Branch1][Ring2][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][Ring1][C][C][N][C] | InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3 | N-methyl-2-pyridin-2-ylethanamine | The compound with the {type_1} of {entity_1} shows permeability through the blood-brain barrier. | 58 |
|
O=N([O-])C1=C(CN=C1NCCSCc2ncccc2)Cc3ccccc3 | 1 | Not supported with pagination yet | null | null | null | The compound with the {type_1} of {entity_1} shows permeability through the blood-brain barrier. | 59 |
[Cl-].CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13.[H+] | 1 | [Cl-1].[C][N][C@H1][C][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1].[H+1] | InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1 | (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydron;chloride | The compound with the {type_1} of {entity_1} shows permeability through the blood-brain barrier. | 60 |
|
c1(nc(NC(N)=[NH2])sc1)CSCCNC(=[NH]C#N)NC | 1 | Not supported with pagination yet | null | null | null | The compound with the {type_1} of {entity_1} exhibits permeability through the membrane separating circulating blood and extracellular brain fluid. | 61 |
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 | 1 | [C][C][C@][Branch1][C][O][C][C@H1][C][N][Branch2][#Branch1][#C][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][Ring2][C][Ring1][S][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][Ring1][C][=O][C@H1][C@][Branch1][C][O][Branch2][Ring1][P][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Ring1][C][C][C][=C][C][N][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][C][C@H1][Ring1][O][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Branch1][#Branch2] | InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 | methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate | The compound with the {type_1} of {entity_1} exhibits blood-brain barrier permeability. | 62 |
|
CCC(NC(=O)c1c(c(nc2c1cccc2)c1ccccc1)C)c1ccccc1 | 1 | [C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][N][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29) | 3-methyl-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide | The compound with the {type_1} of {entity_1} shows blood-brain barrier permeability. | 63 |
|
ClC1=CC=CC(OC2CCN(CCC3CCCN3S(C4=CC(N([H])C=C5)=C5C=C4)(=O)=O)CC2)=C1 | 1 | [Cl][C][=C][C][=C][C][Branch2][Ring2][P][O][C][C][C][N][Branch2][Ring2][Ring2][C][C][C][C][C][C][N][Ring1][Branch1][S][Branch2][Ring1][Ring1][C][=C][C][Branch1][#Branch1][N][Branch1][C][H][C][=C][=C][Ring1][C][C][=C][Ring1][#Branch2][=Branch1][C][=O][=O][C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][P] | InChI=1S/C25H30ClN3O3S/c26-20-3-1-5-23(17-20)32-22-10-15-28(16-11-22)14-9-21-4-2-13-29(21)33(30,31)24-7-6-19-8-12-27-25(19)18-24/h1,3,5-8,12,17-18,21-22,27H,2,4,9-11,13-16H2 | null | The chemical with the {type_1} of {entity_1} shows permeability through the membrane separating circulating blood and extracellular brain fluid. | 64 |
|
CN(C)Cc1ccnc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)c1 | 1 | [C][N][Branch1][C][C][C][C][=C][C][=N][C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][N][C][C][Branch1][=Branch1][N+1][Branch1][C][O-1][=O][=C][C][=N][Ring1][Branch2][=C][Ring1][#C][=C][Ring2][Ring1][Branch1] | InChI=1S/C18H19N5O2/c1-22(2)12-13-6-8-19-16(10-13)14-4-3-5-15(11-14)21-18-17(23(24)25)7-9-20-18/h3-11,18,21H,12H2,1-2H3 | null | The compound with the {type_1} of {entity_1} shows permeability through the membrane separating circulating blood and extracellular brain fluid. | 65 |
|
N1(Cc2cc(OCCCNc3nccs3)ccc2)CCCCC1 | 1 | [N][Branch2][Ring1][Branch2][C][C][=C][C][Branch1][=N][O][C][C][C][N][C][=N][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][S][C][C][C][C][C][Ring2][Ring1][#Branch1] | InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20) | N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,3-thiazol-2-amine | The compound with the {type_1} of {entity_1} shows permeability through the blood-brain barrier. | 67 |
|
OC(C)(C)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1 | 0 | [O][C][Branch1][C][C][Branch1][C][C][C][O][N][=C][Branch2][Ring1][N][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][Branch1][N][C][=C][Ring1][Branch2][C][=C][C][=C][Ring1][=Branch1][Cl][=O][N][=Ring2][Ring1][=Branch1] | InChI=1S/C17H16ClN5O3/c1-17(2,25)16-20-14(21-26-16)13-11-7-22(3)15(24)12-9(18)5-4-6-10(12)23(11)8-19-13/h4-6,8,25H,7H2,1-3H3 | 7-chloro-3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one | The chemical with the {type_1} of {entity_1} displays no blood-brain barrier permeability. | 68 |
|
[Na+].CO\N=C(C(=O)N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C([O-])=O)COC(C)=O)\c3csc(N)n3 | 1 | [Na+1].[C][O][\N][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@@H1][C@@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O-1][=O][C][O][C][Branch1][C][C][=O][\C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1] | InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m0./s1 | sodium;(6S,7S)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | The chemical with the {type_1} of {entity_1} displays blood-brain barrier permeability. | 69 |
|
C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N | 1 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][Ring2][O][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][=Branch1][C][=O][N] | InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) | 3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide | The chemical with the {type_1} of {entity_1} displays permeability through the blood-brain barrier. | 70 |
|
C1CCCCC1 | 1 | [C][C][C][C][C][C][Ring1][=Branch1] | InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 | cyclohexane | The chemical with the {type_1} of {entity_1} displays blood-brain barrier permeability. | 71 |
|
Cc1csc(n1)N=C(N)N | 1 | [C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][=C][Branch1][C][N][N] | InChI=1S/C5H8N4S/c1-3-2-10-5(8-3)9-4(6)7/h2H,1H3,(H4,6,7,8,9) | 2-(4-methyl-1,3-thiazol-2-yl)guanidine | The compound with the {type_1} of {entity_1} shows permeability through the blood-brain barrier. | 72 |
|
CCCN(CCc1c2c(c(cc1)O)NC(=O)C2)CCC | 1 | [C][C][C][N][Branch2][Ring1][Branch2][C][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][Ring1][#Branch2][C][C][C] | InChI=1S/C16H24N2O2/c1-3-8-18(9-4-2)10-7-12-5-6-14(19)16-13(12)11-15(20)17-16/h5-6,19H,3-4,7-11H2,1-2H3,(H,17,20) | 4-[2-(dipropylamino)ethyl]-7-hydroxy-1,3-dihydroindol-2-one | The chemical with the {type_1} of {entity_1} shows blood-brain barrier permeability. | 73 |
|
Clc1cc2c(Oc3ccccc3C3CN(CC32)C)cc1 | 1 | [Cl][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][#Branch1][C][C][Ring1][Branch1][Ring1][=C][C][C][=C][Ring2][Ring1][Ring1] | InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3 | 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene | The chemical with the {type_1} of {entity_1} shows blood-brain barrier permeability. | 74 |
|
CN(C)Cc1oc(CSCCNC2C([N+]([O-])=O)=CC=N2)cc1 | 0 | [C][N][Branch1][C][C][C][C][O][C][Branch2][Ring1][Ring2][C][S][C][C][N][C][C][Branch1][=Branch1][N+1][Branch1][C][O-1][=O][=C][C][=N][Ring1][Branch2][=C][C][=Ring2][Ring1][C] | InChI=1S/C14H20N4O3S/c1-17(2)9-11-3-4-12(21-11)10-22-8-7-16-14-13(18(19)20)5-6-15-14/h3-6,14,16H,7-10H2,1-2H3 | null | The compound with the {type_1} of {entity_1} shows no permeability through the blood-brain barrier. | 75 |
|
CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3occc3 | 1 | [C][O][/N][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][O][C][Branch1][C][N][=O][/C][O][C][=C][C][=Ring1][Branch1] | InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 | (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | The compound with the {type_1} of {entity_1} exhibits permeability through the blood-brain barrier. | 76 |
|
N1(Cc2cc(OCCCNc3oc4ccccc4n3)ccc2)CCCCC1 | 1 | [N][Branch2][Ring1][S][C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][C][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring2][C][C][C][C][C][Ring2][Ring1][O] | InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24) | N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,3-benzoxazol-2-amine | The compound with the {type_1} of {entity_1} displays blood-brain barrier permeability. | 77 |
|
OC12c3c(Oc4c(C)cccc4C2CN(CC1)C)cccc3 | 1 | [O][C][C][=C][Branch2][Ring1][=Branch2][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Ring1][N][C][N][Branch1][Branch1][C][C][Ring1][S][C][C][=C][C][=C][Ring2][Ring1][Ring2] | InChI=1S/C19H21NO2/c1-13-6-5-7-14-16-12-20(2)11-10-19(16,21)15-8-3-4-9-17(15)22-18(13)14/h3-9,16,21H,10-12H2,1-2H3 | 4,16-dimethyl-14-oxa-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-7-ol | The chemical with the {type_1} of {entity_1} exhibits blood-brain barrier permeability. | 78 |
|
[O-][N+](C1=CC=NC1NCCSCc2ccccn2)=O | 1 | [O-1][N+1][Branch2][Ring1][Branch1][C][=C][C][=N][C][Ring1][Branch1][N][C][C][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=O] | InChI=1S/C12H14N4O2S/c17-16(18)11-4-6-14-12(11)15-7-8-19-9-10-3-1-2-5-13-10/h1-6,12,15H,7-9H2 | null | The compound with the {type_1} of {entity_1} exhibits blood-brain barrier permeability. | 79 |
|
c12c(nc([nH]1)NC(OC)=O)cc(SCCC)cc2 | 1 | [C][=C][Branch1][#C][N][=C][Branch1][Ring2][NH1][Ring1][Branch1][N][C][Branch1][Ring1][O][C][=O][C][=C][Branch1][Branch1][S][C][C][C][C][=C][Ring2][Ring1][C] | InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) | methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate | The chemical with the {type_1} of {entity_1} shows permeability through the membrane separating circulating blood and extracellular brain fluid. | 80 |
|
c1cccn2c1nc(c2)CCN | 0 | [C][=C][C][=C][N][C][Ring1][=Branch1][=N][C][=Branch1][Ring2][=C][Ring1][Branch1][C][C][N] | InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2 | 2-imidazo[1,2-a]pyridin-2-ylethanamine | The chemical with the {type_1} of {entity_1} shows no permeability through the membrane separating circulating blood and extracellular brain fluid. | 81 |
|
Cc1ncc(n1CC(O)CCl)[N+]([O-])=O | 1 | [C][C][=N][C][=C][Branch1][O][N][Ring1][Branch1][C][C][Branch1][C][O][C][Cl][N+1][Branch1][C][O-1][=O] | InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3 | 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol | The compound with the {type_1} of {entity_1} shows permeability through the membrane separating circulating blood and extracellular brain fluid. | 82 |
|
CCCN(CCc1c2c(ccc1)NC(=O)C2)CCC | 1 | [C][C][C][N][Branch2][Ring1][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][=Branch2][C][C][C] | InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19) | 4-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one | The compound with the {type_1} of {entity_1} exhibits permeability through the membrane separating circulating blood and extracellular brain fluid. | 83 |
|
Clc1cc2c(Oc3ccccc3C3CNCC32)cc1 | 1 | [Cl][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][Ring1][Branch1][Ring1][=C][C][=C][Ring2][Ring1][C] | InChI=1S/C16H14ClNO/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16/h1-7,13-14,18H,8-9H2 | 9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene | The compound with the {type_1} of {entity_1} shows blood-brain barrier permeability. | 84 |
|
CN(CCC=C1c2ccccc2CCc2ccccc12)C | 1 | [C][N][Branch2][Ring1][=Branch2][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C] | InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 | N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine | The chemical with the {type_1} of {entity_1} exhibits blood-brain barrier permeability. | 85 |
|
CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)/c4csc(N)n4 | 1 | [C][O][/N][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C@H1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][Branch1][C][O][=O][C][S][C][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][N][Ring1][Branch2][C][/C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1] | InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1 | (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | The compound with the {type_1} of {entity_1} shows permeability through the blood-brain barrier. | 86 |
|
N1(Cc2cccc(OCCCNc3ccccn3)c2)CCCCC1 | 1 | [N][Branch2][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][=C][O][C][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][P][C][C][C][C][C][Ring2][Ring1][Branch2] | InChI=1S/C20H27N3O/c1-4-13-23(14-5-1)17-18-8-6-9-19(16-18)24-15-7-12-22-20-10-2-3-11-21-20/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,21,22) | N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine | The compound with the {type_1} of {entity_1} exhibits permeability through the blood-brain barrier. | 87 |
|
OC12c3c(Oc4c(C)cccc4C2CNCC1)cccc3 | 1 | [O][C][C][=C][Branch2][Ring1][=Branch1][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Ring1][N][C][N][C][C][Ring1][S][C][=C][C][=C][Ring2][Ring1][Ring1] | InChI=1S/C18H19NO2/c1-12-5-4-6-13-15-11-19-10-9-18(15,20)14-7-2-3-8-16(14)21-17(12)13/h2-8,15,19-20H,9-11H2,1H3 | 16-methyl-14-oxa-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-7-ol | The compound with the {type_1} of {entity_1} exhibits permeability through the membrane separating circulating blood and extracellular brain fluid. | 88 |
|
[O-][N+](C1=CC=NC1NCCSCc2ncccc2Br)=O | 1 | [O-1][N+1][Branch2][Ring1][=Branch1][C][=C][C][=N][C][Ring1][Branch1][N][C][C][S][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Br][=O] | InChI=1S/C12H13BrN4O2S/c13-9-2-1-4-14-10(9)8-20-7-6-16-12-11(17(18)19)3-5-15-12/h1-5,12,16H,6-8H2 | null | The compound with the {type_1} of {entity_1} exhibits blood-brain barrier permeability. | 89 |
|
c12c3c(C(NC(C)=O)CCc2cc(c(c1OC)OC)OC)cc(=O)c(cc3)OC | 1 | [C][C][C][Branch2][Ring1][#C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][C][=Ring1][O][C][=C][Branch1][O][C][=Branch1][=Branch1][=C][Ring1][#C][O][C][O][C][O][C][=C][C][=Branch1][C][=O][C][=Branch1][=Branch1][=C][C][=Ring2][Ring1][#Branch2][O][C] | InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) | N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide | The chemical with the {type_1} of {entity_1} shows permeability through the blood-brain barrier. | 90 |
|
C1CCN(CC1)Cc1cc(OCCCO)ccc1 | 1 | [C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][=Branch1][O][C][C][C][O][=C][C][=C][Ring1][O] | InChI=1S/C15H23NO2/c17-10-5-11-18-15-7-4-6-14(12-15)13-16-8-2-1-3-9-16/h4,6-7,12,17H,1-3,5,8-11,13H2 | 3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-ol | The compound with the {type_1} of {entity_1} shows blood-brain barrier permeability. | 91 |
|
Cc1ncsc1CCCl | 1 | [C][C][N][=C][S][C][=Ring1][Branch1][C][C][Cl] | InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 | 5-(2-chloroethyl)-4-methyl-1,3-thiazole | The chemical with the {type_1} of {entity_1} exhibits blood-brain barrier permeability. | 92 |
|
CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(C)=O | 1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][Ring2][=C][Ring1][S][C][Branch1][C][C][=O] | InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) | 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea | The compound with the {type_1} of {entity_1} shows blood-brain barrier permeability. | 93 |
|
ClCC(F)(F)F | 1 | [Cl][C][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2 | 2-chloro-1,1,1-trifluoroethane | The compound with the {type_1} of {entity_1} exhibits permeability through the membrane separating circulating blood and extracellular brain fluid. | 94 |
|
CN1C(=O)c2c(cccc2Cl)n2cnc(c2C1)c1noc(n1)C(C)C | 1 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=N][C][=Branch1][#Branch1][=C][Ring1][Branch1][C][Ring1][S][C][=N][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][C][C] | InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3 | 7-chloro-5-methyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one | The chemical with the {type_1} of {entity_1} shows permeability through the blood-brain barrier. | 95 |
|
CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O | 1 | [C][O][C@][Branch1][=C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=Ring1][Branch1][C@H1][S][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][P][=O][C][Branch1][C][O][=O][C][O][C][Branch1][C][N][=O] | InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1 | (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | The compound with the {type_1} of {entity_1} displays permeability through the blood-brain barrier. | 96 |
|
NC(CC=C)c1ccccc1c2noc3c2cccc3 | 1 | [N][C][Branch1][Ring2][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C17H16N2O/c1-2-7-15(18)12-8-3-4-9-13(12)17-14-10-5-6-11-16(14)20-19-17/h2-6,8-11,15H,1,7,18H2 | 1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-en-1-amine | The compound with the {type_1} of {entity_1} shows permeability through the membrane separating circulating blood and extracellular brain fluid. | 97 |
|
OC1C(N2CCC1)=NC(C)=C(CCN3CCC(CC3)c4c5ccc(F)cc5on4)C2=O | 1 | [O][C][C][Branch1][#Branch1][N][C][C][C][Ring1][=Branch1][=N][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring1][#Branch2][C][Ring2][Ring1][O][=O] | InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3 | 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one | The chemical with the {type_1} of {entity_1} exhibits permeability through the blood-brain barrier. | 98 |
|
CC(=O)Oc1ccccc1C(O)=O | 0 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=O] | InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) | 2-acetyloxybenzoic acid | The compound with the {type_1} of {entity_1} exhibits no blood-brain barrier permeability. | 100 |
|
O=C1N=CN=C2NNC=C12 | 0 | [O][=C][N][=C][N][=C][N][N][C][=C][Ring1][=Branch2][Ring1][Branch1] | InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) | 1,5-dihydropyrazolo[3,4-d]pyrimidin-4-one | The compound with the {type_1} of {entity_1} exhibits no permeability through the blood-brain barrier. | 101 |
|
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O | 0 | [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][C][C][C][C][C][Branch1][C][O][=O] | InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 | 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid | The compound with the {type_1} of {entity_1} exhibits no permeability through the membrane separating circulating blood and extracellular brain fluid. | 102 |
|
CN1C(=O)N(C)c2nc[nH]c2C1=O.CN3C(=O)N(C)c4nc[nH]c4C3=O.NCCN | 0 | [C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][O][=O].[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][O][=O].[N][C][C][N] | InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2 | 1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine | The compound with the {type_1} of {entity_1} exhibits no permeability through the blood-brain barrier. | 103 |
|
CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3 | 0 | [C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][Branch1][O][O][C][C][N][Branch1][Ring1][C][C][C][C][C][Branch1][C][I][=C][Ring1][S] | InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 | (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone | The chemical with the {type_1} of {entity_1} shows no permeability through the membrane separating circulating blood and extracellular brain fluid. | 104 |
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