NO.
int64 1
7.81k
| compound_name
stringlengths 1
325
⌀ | IUPAC_name
stringlengths 4
616
⌀ | SMILES
stringlengths 1
383
| CID
float64 11
155M
⌀ | logBB
float64 -2.69
1.64
⌀ | BBB+/BBB-
class label 2
classes | Inchi
stringlengths 11
785
| threshold
float64 -1
-1
⌀ | reference
stringlengths 3
132
| group
stringclasses 1
value | comments
stringclasses 2
values | ClusterNo
int64 1
211
| MolCount
int64 1
2.21k
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | sulphasalazine | 2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid | O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | 5,339 | -2.69 | 0BBB-
| InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25) | null | R2|R2|R25|R46| | training | null | 1 | 2,208 |
23 | raloxifene | [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone | O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 5,035 | -1.81 | 0BBB-
| InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 | null | R18|R26|R27| | training | null | 1 | 2,208 |
25 | chlorambucil | 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid | O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 | 2,708 | -1.7 | 0BBB-
| InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19) | null | R18|R26|R27|R2|R2|R5|R8|R17|R21|R25|R27|R27|R35|R36|R39|R43|R46|R47|R49|R40| | training | null | 1 | 2,208 |
28 | flurbiprofen | 2-(3-fluoro-4-phenylphenyl)propanoic acid | CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | 3,394 | -1.68 | 0BBB-
| InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18) | null | R2|R2|R18|R20|R25|R26|R27|R46| | training | null | 1 | 2,208 |
30 | d-mannitol | (2r,3r,4r,5r)-hexane-1,2,3,4,5,6-hexol | OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 6,251 | -1.6 | 0BBB-
| InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 | null | R31|R8|R21| | training | null | 1 | 2,208 |
31 | mannitol (d-mannitol) | hexane-1,2,3,4,5,6-hexol | OCC(O)C(O)C(O)C(O)CO | 453 | -1.6 | 0BBB-
| InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 | null | R2|R2|R3|R18|R25|R26|R27|R27|R38|R40|R41|R43|R46|R47| | training | null | 1 | 2,208 |
32 | compound 34 | n-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]acetamide | CC(=O)Nc1cccc(-c2csc(N=C(N)N)n2)c1 | 14,022,511 | -1.57 | 0BBB-
| 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) | null | R2|R2|R8|R40|R3|R3|R12|R18|R25|R26|R27|R35|R36|R38|R38|R41|R41|R43|R46|R47|R48|R49|R49|R4| | training | null | 1 | 2,208 |
35 | chebi: 145922 | 1-cyano-3-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine | CN=C(NC#N)Nc1cccc(-c2csc(N=C(N)N)n2)c1 | 14,022,519 | -1.54 | 0BBB-
| 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) | null | R2|R2|R2|R2|R3|R3|R8|R12|R18|R21|R25|R25|R26|R27|R27|R35|R36|R38|R38|R40|R41|R41|R43|R46|R46|R47|R48|R49|R4|R41| | training | null | 1 | 2,208 |
36 | guanidinothiazol analogue 17 ac1lbibi -- pubmed | 2-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine | NC(N)=Nc1nc(-c2ccc(O)c(O)c2)cs1 | 536,278 | -1.54 | 0BBB-
| InChI=1S/C10H10N4O2S/c11-9(12)14-10-13-6(4-17-10)5-1-2-7(15)8(16)3-5/h1-4,15-16H,(H4,11,12,13,14) | null | R47| | training | null | 1 | 2,208 |
40 | chembl151192 | n-[2-[4-[3-(ethylamino)pyridin-2-yl]piperazine-1-carbonyl]-1h-indol-5-yl]methanesulfonamide | CCNc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 | 468,305 | -1.52 | 0BBB-
| InChI=1S/C21H26N6O3S/c1-3-22-18-5-4-8-23-20(18)26-9-11-27(12-10-26)21(28)19-14-15-13-16(25-31(2,29)30)6-7-17(15)24-19/h4-8,13-14,22,24-25H,3,9-12H2,1-2H3 | null | R46| | training | null | 1 | 2,208 |
43 | baclofen | 4-amino-3-(4-chlorophenyl)butanoic acid | NCC(CC(=O)O)c1ccc(Cl)cc1 | 2,284 | -1.52 | 0BBB-
| InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) | null | R2|R2|R25|R46| | training | null | 1 | 2,208 |
46 | imatinib | 4-[(4-methylpiperazin-1-yl)methyl]-n-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 5,291 | -1.5 | 0BBB-
| InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | null | R18|R26|R27| | training | null | 1 | 2,208 |
49 | 4-hydroxyalprazolam | 8-chloro-1-methyl-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-ol | Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2O | 182,017 | -1.48 | 0BBB-
| InChI=1S/C17H13ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H3 | null | R2|R2|R8|R12|R21|R25|R27|R40|R43|R46|R47| | training | null | 1 | 2,208 |
51 | atenolol | null | CC(C)NC(O)COc1ccc(CC(N)=O)cc1 | null | -1.42 | 0BBB-
| InChI=1S/C13H20N2O3/c1-9(2)15-13(17)8-18-11-5-3-10(4-6-11)7-12(14)16/h3-6,9,13,15,17H,7-8H2,1-2H3,(H2,14,16) | null | R18|R26|R27| | training | null | 1 | 2,208 |
61 | 4-aminobenzoic acid | 4-aminobenzoic acid | Nc1ccc(C(=O)O)cc1 | 978 | -1.4 | 0BBB-
| InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) | null | R47| | training | null | 1 | 2,208 |
62 | null | null | CCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12 | null | -1.39 | 0BBB-
| InChI=1S/C23H18O2/c1-2-25-22-15-14-21(18-11-5-6-12-19(18)22)23(24)20-13-7-9-16-8-3-4-10-17(16)20/h3-15H,2H2,1H3 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
66 | benzoylecgonine | null | CN1[C@H]2CC[C@H]1[C@@H](CC(=O)O)[C@@H](OC(=O)c1ccccc1)C2 | null | -1.35 | 0BBB-
| InChI=1S/C17H21NO4/c1-18-12-7-8-14(18)13(10-16(19)20)15(9-12)22-17(21)11-5-3-2-4-6-11/h2-6,12-15H,7-10H2,1H3,(H,19,20)/t12-,13+,14-,15-/m0/s1 | null | R18|R26|R27| | training | null | 1 | 2,208 |
68 | dcka | 5,7-dichloro-4-oxo-1h-quinoline-2-carboxylic acid | O=C(O)c1cc(=O)c2c(Cl)cc(Cl)cc2[nH]1 | 1,779 | -1.33 | 0BBB-
| InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16) | null | R20| | training | null | 1 | 2,208 |
70 | salbutamol | 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol | CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | 2,083 | -1.3 | 0BBB-
| InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 | null | R3|R18|R25|R26|R27|R38|R41|R46|R47|R2|R2|R27|R40|R8|R21|R27|R43|R12|R31|R35|R39|R5| | training | null | 1 | 2,208 |
81 | yg19 | 2-(4-phenyl-1,3-thiazol-2-yl)ethanamine | NCCc1nc(-c2ccccc2)cs1 | 1,497,794 | -1.3 | 0BBB-
| InChI=1S/C11H12N2S/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2 | null | R35|R36|R43|R48|R49|R4|R8|R21|R27|R2|R2|R12|R25|R46|R48| | training | null | 1 | 2,208 |
83 | diclofenac | 2-[2-(2,6-dichloroanilino)phenyl]acetic acid | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | 3,033 | -1.3 | 0BBB-
| InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) | null | R18|R26|R27| | training | null | 1 | 2,208 |
86 | α-hydroxyalprazolam (alpha-hydroxyalprazolam) | (8-chloro-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol | OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | 162,244 | -1.3 | 0BBB-
| InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2 | null | R5|R8|R21|R27|R2|R2|R12|R25|R35|R40|R46|R47|R43| | training | null | 1 | 2,208 |
89 | p-phenylbenzoic acid | 4-phenylbenzoic acid | O=C(O)c1ccc(-c2ccccc2)cc1 | 66,724 | -1.26 | 0BBB-
| InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15) | null | R2|R2|R8|R21|R25|R27|R41|R43|R46|R47|R40|R3|R38| | training | null | 1 | 2,208 |
103 | bufotenine | 3-[2-(dimethylamino)ethyl]-1h-indol-5-ol | CN(C)CCc1c[nH]c2ccc(O)cc12 | 10,257 | -1.19 | 0BBB-
| InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
104 | y12 | [2-acetyloxy-4-[(e)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate | CC(=O)Oc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OC(C)=O | 11,957,394 | -1.17 | 0BBB-
| InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+ | null | R11| | training | null | 1 | 2,208 |
106 | 72801-60-6 | 2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]guanidine | NC(N)=Nc1nc(-c2cccc(N)c2)cs1 | 14,022,509 | -1.15 | 0BBB-
| 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) | null | R18|R26|R27|R4|R2|R2|R3|R3|R8|R12|R21|R25|R27|R35|R36|R38|R40|R41|R43|R46|R47|R48|R49|R49| | training | null | 1 | 2,208 |
114 | sulpiride | n-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide | CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC | 5,355 | -1.11 | 0BBB-
| InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) | null | R18|R26|R27| | training | null | 1 | 2,208 |
115 | salicylic acid (2-hydroxybenzoic acid) | 2-hydroxybenzoic acid | O=C(O)c1ccccc1O | 338 | -1.1 | 0BBB-
| InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) | null | R3|R41|R38|R40|R50|R8|R21|R27|R2|R2|R27|R3|R5|R11|R12|R17|R18|R25|R26|R27|R35|R36|R39|R43|R46|R47|R48|R49|R49|R4|R31| | training | null | 1 | 2,208 |
124 | zolmitriptan | (4s)-4-[[3-[2-(dimethylamino)ethyl]-1h-indol-5-yl]methyl]-1,3-oxazolidin-2-one | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | 60,857 | -1.04 | 0BBB-
| InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1 | null | R18|R26|R27| | training | null | 1 | 2,208 |
128 | 139264-82-7 | 4-[[3-[2-(dimethylamino)ethyl]-1h-indol-5-yl]methyl]-1,3-oxazolidin-2-one | CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12 | 5,731 | -1.01 | 0BBB-
| InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20) | null | R47| | training | null | 1 | 2,208 |
129 | fexofenadine (allegra) | 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid | CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | 3,348 | -1 | 1BBB+
| InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) | null | R18|R26|R27|R2|R2|R8|R40|R4|R21|R25|R27|R46|R50|R47| | training | null | 1 | 2,208 |
130 | proc-19m | null | CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1 | null | -1 | 1BBB+
| InChI=1S/C29H39N3O3/c1-29(2,3)24-10-8-23(9-11-24)28(34)31-19-20-32(27(33)22-31)25-12-14-26(15-13-25)35-21-7-18-30-16-5-4-6-17-30/h8-15H,4-7,16-22H2,1-3H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
142 | chembl3264225 | (e)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-n-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide | Cc1cc2ccccc2n1CCNC(=O)/C=C/c1ccc(OCCO)c(OCCO)c1 | 86,765,134 | -1 | 1BBB+
| InChI=1S/C24H28N2O5/c1-18-16-20-4-2-3-5-21(20)26(18)11-10-25-24(29)9-7-19-6-8-22(30-14-12-27)23(17-19)31-15-13-28/h2-9,16-17,27-28H,10-15H2,1H3,(H,25,29)/b9-7+ | null | R47| | training | null | 1 | 2,208 |
146 | chembl1185227 | 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one | O=C(c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1)N1CCC1 | 15,986,375 | -1 | 1BBB+
| InChI=1S/C30H36N4O4/c35-28-21-33(30(37)23-7-5-22(6-8-23)29(36)32-15-2-16-32)19-20-34(28)25-9-11-26(12-10-25)38-27-13-17-31(18-14-27)24-3-1-4-24/h5-12,24,27H,1-4,13-21H2 | null | R18|R26|R27| | training | null | 1 | 2,208 |
149 | anabet | 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol | CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2 | 4,411 | -0.95 | 1BBB+
| 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 | null | R2|R2|R25|R46| | training | null | 1 | 2,208 |
154 | chembl243790 | 6-(4-ethylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol | CCS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1 | 10,324,755 | -0.92 | 1BBB+
| InChI=1S/C31H33NO5S/c1-2-38(34,35)28-14-6-23(7-15-28)29-16-8-24-22-25(33)9-17-30(24)31(29)37-27-12-10-26(11-13-27)36-21-20-32-18-4-3-5-19-32/h6-17,22,33H,2-5,18-21H2,1H3 | null | R47| | training | null | 1 | 2,208 |
155 | atenolol | 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide | CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 | 2,249 | -0.9 | 1BBB+
| InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) | null | R36|R43|R47|R5|R8|R21|R27|R4|R40|R50|R2|R2|R27|R12|R31|R35|R39|R46|R25|R41|R3|R38|R44| | training | null | 1 | 2,208 |
157 | glibenclamide | 5-chloro-n-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide | COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 | 3,488 | -0.9 | 1BBB+
| 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) | null | R2|R2|R25|R46| | training | null | 1 | 2,208 |
165 | sulfamethoxypyridazine | 4-amino-n-(6-methoxypyridazin-3-yl)benzenesulfonamide | COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1 | 5,330 | -0.85 | 1BBB+
| InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) | null | R18|R26|R27| | training | null | 1 | 2,208 |
167 | chembl357268 | benzyl n-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate | Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1 | 5,044 | -0.85 | 1BBB+
| InChI=1S/C22H21N3O3/c23-19-8-4-5-9-20(19)25-21(26)18-12-10-16(11-13-18)14-24-22(27)28-15-17-6-2-1-3-7-17/h1-13H,14-15,23H2,(H,24,27)(H,25,26) | null | R47| | training | null | 1 | 2,208 |
171 | ly2066948 | 6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol | CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1 | 5,327,043 | -0.81 | 1BBB+
| InChI=1S/C30H31NO5S/c1-37(33,34)27-13-5-22(6-14-27)28-15-7-23-21-24(32)8-16-29(23)30(28)36-26-11-9-25(10-12-26)35-20-19-31-17-3-2-4-18-31/h5-16,21,32H,2-4,17-20H2,1H3 | null | R47| | training | null | 1 | 2,208 |
172 | domperidone | 6-chloro-3-[1-[3-(2-oxo-3h-benzimidazol-1-yl)propyl]piperidin-4-yl]-1h-benzimidazol-2-one | O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 | 3,151 | -0.8 | 1BBB+
| InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) | null | R27|R47|R3|R18|R26|R38|R41|R40|R8|R21|R27|R2|R2|R5|R25|R36|R39|R46|R49| | training | null | 1 | 2,208 |
177 | compound 4b [pmid: 16099654] | n-(2-ethyltetrazol-5-yl)-9h-xanthene-9-carboxamide | CCn1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)n1 | 9,923,127 | -0.8 | 1BBB+
| InChI=1S/C17H15N5O2/c1-2-22-20-17(19-21-22)18-16(23)15-11-7-3-5-9-13(11)24-14-10-6-4-8-12(14)15/h3-10,15H,2H2,1H3,(H,18,20,23) | null | R47| | training | null | 1 | 2,208 |
178 | compound 13 | 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-n,n-dimethylbenzenesulfonamide | CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1 | 56,839,178 | -0.8 | 1BBB+
| InChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29) | null | R20| | training | null | 1 | 2,208 |
180 | risperidone-9-oh | null | Cc1nc2n(c(=O)c1CCN1CCC(c3coc4cc(F)ccc34)CC1)CCCC2O | null | -0.8 | 1BBB+
| InChI=1S/C24H28FN3O3/c1-15-18(24(30)28-9-2-3-21(29)23(28)26-15)8-12-27-10-6-16(7-11-27)20-14-31-22-13-17(25)4-5-19(20)22/h4-5,13-14,16,21,29H,2-3,6-12H2,1H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
181 | levodopa | (2s)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid | N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O | 6,047 | -0.8 | 1BBB+
| InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 | null | R5|R21|R8|R39| | training | null | 1 | 2,208 |
182 | d-phenylalanine-l-proline | null | N[C@H](Cc1ccccc1)C(=O)ON1CCC[C@H]1C(=O)O | null | -0.8 | 1BBB+
| InChI=1S/C14H18N2O4/c15-11(9-10-5-2-1-3-6-10)14(19)20-16-8-4-7-12(16)13(17)18/h1-3,5-6,11-12H,4,7-9,15H2,(H,17,18)/t11-,12+/m1/s1 | null | R2|R2|R25|R46| | training | null | 1 | 2,208 |
191 | n-methylthiazolium-dcka | null | Cc1c(CCOC(=O)c2cc(=O)c3c(Cl)cc(Cl)cc3[nH]2)sc[n+]1C | null | -0.78 | 1BBB+
| InChI=1S/C17H14Cl2N2O3S/c1-9-15(25-8-21(9)2)3-4-24-17(23)13-7-14(22)16-11(19)5-10(18)6-12(16)20-13/h5-8H,3-4H2,1-2H3/p+1 | null | R2|R2|R20|R25|R46| | training | null | 1 | 2,208 |
192 | levodopa | 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid | NC(Cc1ccc(O)c(O)c1)C(=O)O | 836 | -0.77 | 1BBB+
| InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14) | null | R27|R43|R2|R2|R12|R25|R35|R46|R47|R40| | training | null | 1 | 2,208 |
193 | chembl244000 | 6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol | Oc1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1 | 9,848,501 | -0.77 | 1BBB+
| InChI=1S/C29H29NO4/c31-23-7-4-21(5-8-23)27-14-6-22-20-24(32)9-15-28(22)29(27)34-26-12-10-25(11-13-26)33-19-18-30-16-2-1-3-17-30/h4-15,20,31-32H,1-3,16-19H2 | null | R47| | training | null | 1 | 2,208 |
205 | alfentanil, rapifen | null | CCCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 | null | -0.71 | 1BBB+
| InChI=1S/C22H34N6O3/c1-4-9-20(29)28(19-10-7-6-8-11-19)22(18-31-3)12-14-25(15-13-22)16-17-27-21(30)26(5-2)23-24-27/h6-8,10-11H,4-5,9,12-18H2,1-3H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
215 | verapamil | 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile | COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | 2,520 | -0.7 | 1BBB+
| InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 | null | R3|R5|R11|R12|R17|R25|R35|R36|R43|R46|R47|R49|R49|R2|R2|R27|R21|R27|R8|R50|R40|R41|R38|R18|R26|R27|R3| | training | null | 1 | 2,208 |
216 | dexverapamil | (2r)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile | COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | 65,808 | -0.7 | 1BBB+
| InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1 | null | R48| | training | null | 1 | 2,208 |
217 | chembl239099 | 4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile | N#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1 | 15,987,108 | -0.7 | 1BBB+
| InChI=1S/C27H30N4O3/c28-18-20-4-6-21(7-5-20)27(33)30-16-17-31(26(32)19-30)23-8-10-24(11-9-23)34-25-12-14-29(15-13-25)22-2-1-3-22/h4-11,22,25H,1-3,12-17,19H2 | null | R18|R26|R27| | training | null | 1 | 2,208 |
218 | paliperidone | 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 | Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O | 115,237 | -0.7 | 1BBB+
| 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 | null | R2|R2|R8|R3|R12|R21|R25|R27|R36|R38|R39|R41|R43|R46|R47|R49|R20| | training | null | 1 | 2,208 |
219 | granisetron | 1-methyl-n-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indazole-3-carboxamide | CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 | 3,510 | -0.69 | 1BBB+
| 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) | null | R2|R2|R8|R21|R25|R27|R43|R46|R47|R36| | training | null | 1 | 2,208 |
222 | 7-hydroxy risperidone | 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one | Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CC(O)CC2 | 475,100 | -0.67 | 1BBB+
| InChI=1S/C23H27FN4O3/c1-14-18(23(30)28-13-17(29)3-5-21(28)25-14)8-11-27-9-6-15(7-10-27)22-19-4-2-16(24)12-20(19)31-26-22/h2,4,12,15,17,29H,3,5-11,13H2,1H3 | null | R2|R2|R8|R40|R21|R27| | training | null | 1 | 2,208 |
239 | norverapamil | 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-propan-2-ylpentanenitrile | COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | 104,972 | -0.64 | 1BBB+
| InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 | null | R12|R21|R25|R27|R43|R46|R47|R2|R2|R8|R40| | training | null | 1 | 2,208 |
242 | null | null | CC(=O)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 | null | -0.62 | 1BBB+
| InChI=1S/C20H18N2O2S/c1-13(23)11-14-4-6-15(7-5-14)20(24)22-18-12-16(8-9-17(18)21)19-3-2-10-25-19/h2-10,12H,11,21H2,1H3,(H,22,24) | null | R47| | training | null | 1 | 2,208 |
249 | chembl239299 | 4-(2,4-difluorobenzoyl)-1-[4-[3-[(2r)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one | C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1 | 12,001,199 | -0.6 | 1BBB+
| InChI=1S/C25H29F2N3O3/c1-18-4-2-11-28(18)12-3-15-33-21-8-6-20(7-9-21)30-14-13-29(17-24(30)31)25(32)22-10-5-19(26)16-23(22)27/h5-10,16,18H,2-4,11-15,17H2,1H3/t18-/m1/s1 | null | R18|R26|R27| | training | null | 1 | 2,208 |
253 | s-licarbizine | 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide | NC(=O)N1c2ccccc2CC(O)c2ccccc21 | 114,709 | -0.59 | 1BBB+
| InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) | null | R18|R26|R27| | training | null | 1 | 2,208 |
255 | tacedinaline | 4-acetamido-n-(2-aminophenyl)benzamide | CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1 | 2,746 | -0.58 | 1BBB+
| InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20) | null | R47| | training | null | 1 | 2,208 |
256 | tipr-dcka | null | C/C(=C(\CCOC(=O)c1cc(=O)c2c(Cl)cc(Cl)cc2[nH]1)SSC(C)C)N(C=O)Cc1cnc(C)nc1N | null | -0.57 | 1BBB+
| InChI=1S/C25H27Cl2N5O4S2/c1-13(2)37-38-22(14(3)32(12-33)11-16-10-29-15(4)30-24(16)28)5-6-36-25(35)20-9-21(34)23-18(27)7-17(26)8-19(23)31-20/h7-10,12-13H,5-6,11H2,1-4H3,(H,31,34)(H2,28,29,30)/b22-14- | null | R20|R2|R2|R25|R46| | training | null | 1 | 2,208 |
257 | chembl390020 | 6-(3-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol | Oc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)c1 | 12,074,176 | -0.57 | 1BBB+
| InChI=1S/C29H29NO4/c31-23-6-4-5-21(19-23)27-13-7-22-20-24(32)8-14-28(22)29(27)34-26-11-9-25(10-12-26)33-18-17-30-15-2-1-3-16-30/h4-14,19-20,31-32H,1-3,15-18H2 | null | R47| | training | null | 1 | 2,208 |
261 | bmsp | 1-(4-bromophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one | CN1CN(c2ccc(Br)cc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O | 13,497,177 | -0.55 | 1BBB+
| InChI=1S/C24H27BrFN3O2/c1-27-17-29(21-10-6-19(25)7-11-21)24(23(27)31)12-15-28(16-13-24)14-2-3-22(30)18-4-8-20(26)9-5-18/h4-11H,2-3,12-17H2,1H3 | null | R40|R2|R2|R3|R25|R38|R41|R43|R46|R47| | training | null | 1 | 2,208 |
262 | practolol | n-[4-[(2s)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide | CC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)cc1 | 443,371 | -0.55 | 1BBB+
| InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)/t13-/m0/s1 | null | R2|R2|R25|R46| | training | null | 1 | 2,208 |
264 | pregabalin | 3-(aminomethyl)-5-methylhexanoic acid | CC(C)CC(CN)CC(=O)O | 4,715,169 | -0.54 | 1BBB+
| InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11) | null | R18|R26|R27| | training | null | 1 | 2,208 |
270 | eletriptan | 5-[2-(benzenesulfonyl)ethyl]-3-[[(2s)-1-methylpyrrolidin-2-yl]methyl]-1h-indole | CN1CCC[C@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 | 25,273,626 | -0.52 | 1BBB+
| InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m0/s1 | null | R18|R26|R27| | training | null | 1 | 2,208 |
271 | tg4-155 | (e)-n-[2-(2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide | COc1cc(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc(OC)c1OC | 5,886,965 | -0.52 | 1BBB+
| InChI=1S/C23H26N2O4/c1-16-13-18-7-5-6-8-19(18)25(16)12-11-24-22(26)10-9-17-14-20(27-2)23(29-4)21(15-17)28-3/h5-10,13-15H,11-12H2,1-4H3,(H,24,26)/b10-9+ | null | R47| | training | null | 1 | 2,208 |
277 | faha | 6-[(2-fluoroacetyl)amino]-n-phenylhexanamide | O=C(CF)NCCCCCC(=O)Nc1ccccc1 | 11,995,317 | -0.51 | 1BBB+
| InChI=1S/C14H19FN2O2/c15-11-14(19)16-10-6-2-5-9-13(18)17-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,16,19)(H,17,18) | null | R47| | training | null | 1 | 2,208 |
278 | 50-78-2 | 2-acetyloxybenzoate | CC(=O)Oc1ccccc1C(=O)O | 2,244 | -0.5 | 1BBB+
| InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) | null | R4|R8|R21|R27|R2|R2|R27|R5|R11|R12|R17|R18|R25|R26|R27|R35|R36|R39|R43|R46|R47|R48|R49|R49| | training | null | 1 | 2,208 |
282 | melphalan | 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid | NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O | 4,053 | -0.5 | 1BBB+
| InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19) | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
288 | phenothiazine | n,n-dimethyl-3-(5-oxophenothiazin-10-yl)propan-1-amine | CN(C)CCCN1c2ccccc2[S+]([O-])c2ccccc21 | 547,559 | -0.48 | 1BBB+
| InChI=1S/C17H20N2OS/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)21(20)17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3 | null | R21|R25|R27|R43|R47|R4|R2|R2|R8|R27|R40| | training | null | 1 | 2,208 |
292 | skb30 (npropylacetamide33npiperidinylmethylphenoxy) | n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide | CC(=O)NCCCOc1cccc(CN2CCCCC2)c1 | 9,971,484 | -0.46 | 1BBB+
| 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) | null | R2|R2|R8|R27|R40|R3|R3|R18|R21|R25|R26|R27|R27|R35|R36|R38|R38|R41|R41|R43|R46|R47|R48|R49|R49|R4| | training | null | 1 | 2,208 |
294 | naratriptan | n-methyl-2-[3-(1-methylpiperidin-4-yl)-1h-indol-5-yl]ethanesulfonamide | CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 | 4,440 | -0.46 | 1BBB+
| InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3 | null | R18|R26|R27|R47| | training | null | 1 | 2,208 |
295 | chembl239975 | 4-(4-fluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one | O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1 | 15,986,917 | -0.46 | 1BBB+
| InChI=1S/C25H30FN3O3/c26-21-7-5-20(6-8-21)25(31)28-16-17-29(24(30)19-28)22-9-11-23(12-10-22)32-18-4-15-27-13-2-1-3-14-27/h5-12H,1-4,13-19H2 | null | R18|R26|R27| | training | null | 1 | 2,208 |
296 | flesinoxan | 4-fluoro-n-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide | O=C(NCCN1CCN(c2cccc3c2OCC(CO)O3)CC1)c1ccc(F)cc1 | 9,844,747 | -0.45 | 1BBB+
| InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28) | null | R27|R43|R46|R47|R2|R2|R27|R25|R40| | training | null | 1 | 2,208 |
297 | flesinoxan | 4-fluoro-n-[2-[4-[(2s)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide | O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1 | 57,347 | -0.45 | 1BBB+
| InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28)/t18-/m0/s1 | null | R21|R8| | training | null | 1 | 2,208 |
298 | salicyluric acid (salicylurate) | 2-[(2-hydroxybenzoyl)amino]acetic acid | O=C(O)CNC(=O)c1ccccc1O | 10,253 | -0.44 | 1BBB+
| InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) | null | R2|R2|R8|R11|R12|R18|R21|R25|R26|R27|R27|R27|R35|R36|R39|R43|R46|R47|R40| | training | null | 1 | 2,208 |
301 | besp | 1-(4-bromophenyl)-3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one | CCN1CN(c2ccc(Br)cc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O | 13,497,179 | -0.43 | 1BBB+
| InChI=1S/C25H29BrFN3O2/c1-2-29-18-30(22-11-7-20(26)8-12-22)25(24(29)32)13-16-28(17-14-25)15-3-4-23(31)19-5-9-21(27)10-6-19/h5-12H,2-4,13-18H2,1H3 | null | R2|R2|R8|R27|R40|R3|R25|R38|R41|R43|R47| | training | null | 1 | 2,208 |
309 | sumatriptan | 1-[3-[2-(dimethylamino)ethyl]-1h-indol-5-yl]-n-methylmethanesulfonamide | CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 | 5,358 | -0.4 | 1BBB+
| InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 | null | R18|R26|R27|R47|R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
310 | carteolol | 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1h-quinolin-2-one | CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 | 2,583 | -0.4 | 1BBB+
| InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20) | null | R18|R26|R27|R40|R3|R25|R38|R41|R46|R47|R8|R21|R27|R43| | training | null | 1 | 2,208 |
313 | probenecid | 4-(dipropylsulfamoyl)benzoic acid | CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 | 4,911 | -0.4 | 1BBB+
| InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16) | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
314 | mesoridazine | 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine | CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21 | 4,078 | -0.4 | 1BBB+
| InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 | null | R5|R11|R12|R20|R25|R35|R36|R39|R43|R47|R2|R2|R27|R8|R21|R27|R40|R4| | training | null | 1 | 2,208 |
315 | compound 3a [pmid: 16099654] | n-(5-methyl-1,2,4-oxadiazol-3-yl)-9h-xanthene-9-carboxamide | Cc1nc(NC(=O)C2c3ccccc3Oc3ccccc32)no1 | 44,573,698 | -0.4 | 1BBB+
| InChI=1S/C17H13N3O3/c1-10-18-17(20-23-10)19-16(21)15-11-6-2-4-8-13(11)22-14-9-5-3-7-12(14)15/h2-9,15H,1H3,(H,19,20,21) | null | R47| | training | null | 1 | 2,208 |
317 | chembl1190347 | 4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one | O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1 | 15,986,644 | -0.4 | 1BBB+
| InChI=1S/C26H30ClN3O3/c27-20-6-4-19(5-7-20)26(32)29-16-17-30(25(31)18-29)22-8-10-23(11-9-22)33-24-12-14-28(15-13-24)21-2-1-3-21/h4-11,21,24H,1-3,12-18H2 | null | R18|R26|R27| | training | null | 1 | 2,208 |
324 | escitalopram | (1s)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3h-2-benzofuran-5-carbonitrile | CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | 146,570 | -0.37 | 1BBB+
| InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 | null | R18|R26|R27| | training | null | 1 | 2,208 |
325 | chembl243571 | 4-[6-hydroxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]-n,n-dimethylbenzenesulfonamide | CN(C)S(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1 | 44,427,370 | -0.37 | 1BBB+
| InChI=1S/C31H34N2O5S/c1-32(2)39(35,36)28-14-6-23(7-15-28)29-16-8-24-22-25(34)9-17-30(24)31(29)38-27-12-10-26(11-13-27)37-21-20-33-18-4-3-5-19-33/h6-17,22,34H,3-5,18-21H2,1-2H3 | null | R47| | training | null | 1 | 2,208 |
328 | mesoridazine | null | CC(=O)C1CSc2ccccc2N1CCC1CCCCN1C | null | -0.36 | 1BBB+
| InChI=1S/C18H26N2OS/c1-14(21)17-13-22-18-9-4-3-8-16(18)20(17)12-10-15-7-5-6-11-19(15)2/h3-4,8-9,15,17H,5-7,10-13H2,1-2H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
329 | [(2r,9s)-2-carbamoyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl] acetate | [(2r,9s)-2-carbamoyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl] acetate | CC(=O)O[C@H]1Cc2ccccc2[C@@H](C(N)=O)c2ccccc21 | 29,939,457 | -0.34 | 1BBB+
| InChI=1S/C18H17NO3/c1-11(20)22-16-10-12-6-2-3-7-13(12)17(18(19)21)15-9-5-4-8-14(15)16/h2-9,16-17H,10H2,1H3,(H2,19,21)/t16-,17+/m0/s1 | null | R8| | training | null | 1 | 2,208 |
330 | schembl11119364 | 5,6-dimethyl-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide | CC1c2ccccc2N(C(N)=O)c2ccccc2C1C | 70,517,986 | -0.34 | 1BBB+
| InChI=1S/C17H18N2O/c1-11-12(2)14-8-4-6-10-16(14)19(17(18)20)15-9-5-3-7-13(11)15/h3-12H,1-2H3,(H2,18,20) | null | R2|R2|R8|R27| | training | null | 1 | 2,208 |
331 | carbamazepine, 9,10-epoxide | 3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide | NC(=O)C1c2ccccc2C2OC2c2ccccc21 | 91,751,467 | -0.34 | 1BBB+
| InChI=1S/C16H13NO2/c17-16(18)13-9-5-1-3-7-11(9)14-15(19-14)12-8-4-2-6-10(12)13/h1-8,13-15H,(H2,17,18) | null | R2|R2|R27| | training | null | 1 | 2,208 |
332 | cbz-epo | 11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide | NC(=O)N1c2ccccc2C2CC2c2ccccc21 | 12,323,381 | -0.34 | 1BBB+
| InChI=1S/C16H14N2O/c17-16(19)18-14-7-3-1-5-10(14)12-9-13(12)11-6-2-4-8-15(11)18/h1-8,12-13H,9H2,(H2,17,19) | null | R3|R38|R41|R43| | training | null | 1 | 2,208 |
333 | null | null | NC(=O)[C@@H]1c2ccccc2[C@@H]2O[C@@H]2c2ccccc21 | null | -0.34 | 1BBB+
| InChI=1S/C16H13NO2/c17-16(18)13-9-5-1-3-7-11(9)14-15(19-14)12-8-4-2-6-10(12)13/h1-8,13-15H,(H2,17,18)/t13-,14+,15- | null | R48| | training | null | 1 | 2,208 |
335 | risperidone | null | Cc1nc2n(c(=O)c1CCN1CCC(c3coc4cc(F)ccc34)CC1)CCCC2 | null | -0.32 | 1BBB+
| InChI=1S/C24H28FN3O2/c1-16-19(24(29)28-10-3-2-4-23(28)26-16)9-13-27-11-7-17(8-12-27)21-15-30-22-14-18(25)5-6-20(21)22/h5-6,14-15,17H,2-4,7-13H2,1H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
337 | acetaminophen (p-acetamidophenol) | n-(4-hydroxyphenyl)acetamide | CC(=O)Nc1ccc(O)cc1 | 1,983 | -0.3 | 1BBB+
| InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) | null | R4|R40|R50|R18|R26|R27|R8|R21|R27|R2|R2|R3|R27|R38|R41|R47|R12|R17|R25|R35|R36|R39|R43|R46|R48|R49|R49|R5|R42|R44| | training | null | 1 | 2,208 |
338 | betahistine (y-g 14) | n-methyl-2-pyridin-2-ylethanamine | CNCCc1ccccn1 | 2,366 | -0.3 | 1BBB+
| InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3 | null | R12|R20|R25|R46|R48|R2|R2|R27|R50|R40|R8|R21|R27|R3|R35|R36|R38|R41|R43|R47|R48|R49|R4|R42| | training | null | 1 | 2,208 |
339 | theophylline | 1,3-dimethyl-7h-purine-2,6-dione | Cn1c(=O)c2[nH]cnc2n(C)c1=O | 2,153 | -0.3 | 1BBB+
| InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) | null | R4|R47|R3|R38|R41|R40|R50|R2|R2|R27|R8|R21|R27|R8|R2|R2|R27|R5|R12|R17|R18|R20|R25|R26|R27|R31|R43|R46|R48|R49|R49|R42| | training | null | 1 | 2,208 |
340 | b-096 | 3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide | NC(=O)N1c2ccccc2C2OC2c2ccccc21 | 2,555 | -0.3 | 1BBB+
| 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) | null | R12|R25|R36|R46|R40|R2|R2|R27|R8|R11|R18|R21|R26|R27|R27|R35|R39|R43|R47|R49|R49|R5| | training | null | 1 | 2,208 |
341 | dichloromethane | dichloromethane | ClCCl | 6,344 | -0.3 | 1BBB+
| InChI=1S/CH2Cl2/c2-1-3/h1H2 | null | R25|R41|R3|R38|R46|R47|R40|R2|R2|R27|R8|R21|R27|R12|R18|R26|R27|R35|R39|R43|R5| | training | null | 1 | 2,208 |