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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
862 | desmonomethylpromazine | n-methyl-3-phenothiazin-10-ylpropan-1-amine | CNCCCN1c2ccccc2Sc2ccccc21 | 28,315 | 0.6 | 1BBB+
| InChI=1S/C16H18N2S/c1-17-11-6-12-18-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3 | null | R2|R2|R8|R27|R40|R3|R11|R12|R18|R21|R25|R26|R27|R27|R35|R36|R38|R39|R41|R46|R47|R4|R5| | training | null | 1 | 2,208 |
863 | cocaine | methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C | 2,826 | 0.6 | 1BBB+
| InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 | null | R3|R38|R18|R25|R26|R27|R27|R41|R43|R46|R47|R2|R2|R27|R40| | training | null | 1 | 2,208 |
866 | 77-lh-28-1 | 1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one | CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1 | 10,236,758 | 0.6 | 1BBB+
| InChI=1S/C21H32N2O/c1-2-3-7-18-12-16-22(17-13-18)14-6-15-23-20-9-5-4-8-19(20)10-11-21(23)24/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
867 | schembl12684742 | n-(2-aminophenyl)-4-[(dimethylamino)methyl]benzamide | CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1 | 53,245,487 | 0.6 | 1BBB+
| InChI=1S/C16H19N3O/c1-19(2)11-12-7-9-13(10-8-12)16(20)18-15-6-4-3-5-14(15)17/h3-10H,11,17H2,1-2H3,(H,18,20) | null | R47| | training | null | 1 | 2,208 |
868 | benzoylmethylecgonine | methyl (2r,3s)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C | 5,760 | 0.6 | 1BBB+
| InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1 | null | R21|R8| | training | null | 1 | 2,208 |
870 | amoxapine | 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine | Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 | 2,170 | 0.6 | 1BBB+
| InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
872 | 1-(2-pyrimidinyl)-piperazine | 2-piperazin-1-ylpyrimidine | c1cnc(N2CCNCC2)nc1 | 88,747 | 0.6 | 1BBB+
| InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2 | null | R18|R26|R27| | training | null | 1 | 2,208 |
874 | oxazepam | null | CC1=NC(O)C(=O)Nc2ccc(Cl)cc21 | null | 0.61 | 1BBB+
| InChI=1S/C10H9ClN2O2/c1-5-7-4-6(11)2-3-8(7)13-10(15)9(14)12-5/h2-4,9,14H,1H3,(H,13,15) | null | R18|R26|R27| | training | null | 1 | 2,208 |
876 | s-oxazepam | (3s)-7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one | O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1O | 667,436 | 0.61 | 1BBB+
| InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)/t15-/m0/s1 | null | R48| | training | null | 1 | 2,208 |
878 | venlafaxine | 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol | COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 | 5,656 | 0.62 | 1BBB+
| InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
880 | jnj-2408068 | 2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol | Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc3c(C)cccc32)n1 | 511,013 | 0.63 | 1BBB+
| InChI=1S/C22H30N6O/c1-15-4-3-5-19-21(15)26-22(25-17-8-11-27(12-9-17)13-10-23)28(19)14-18-20(29)7-6-16(2)24-18/h3-7,17,29H,8-14,23H2,1-2H3,(H,25,26) | null | R47| | training | null | 1 | 2,208 |
881 | mefloquine | [2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol | OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1 | 4,046 | 0.63 | 1BBB+
| InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 | null | R2|R2|R3|R8|R18|R21|R25|R26|R27|R27|R27|R38|R41|R43|R47|R40| | training | null | 1 | 2,208 |
883 | doxylamine | n,n-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine | CN(C)CCOC(C)(c1ccccc1)c1ccccn1 | 3,162 | 0.64 | 1BBB+
| InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 | null | R8|R40|R3|R18|R20|R21|R26|R27|R27|R38|R41|R43|R47| | training | null | 1 | 2,208 |
884 | upcmld-dp067 | 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol | CC(C)NCC(O)COc1cccc2ccccc12 | 4,946 | 0.64 | 1BBB+
| InChI=1S/C16H21NO2/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 | null | R3|R11|R12|R18|R25|R26|R27|R35|R36|R38|R39|R41|R42|R43|R44|R46|R47|R27|R2|R2|R8|R21|R27|R50|R40|R4| | training | null | 1 | 2,208 |
885 | doxylamine | n,n-dimethyl-2-[(1s)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine | CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1 | 25,271,652 | 0.64 | 1BBB+
| InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3/t17-/m0/s1 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
889 | decane | decane | CCCCCCCCCC | 15,600 | 0.67 | 1BBB+
| InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 | null | R3|R25|R38|R41|R40|R21|R27|R43|R46|R47|R2|R2|R8|R27| | training | null | 1 | 2,208 |
892 | octane | octane | CCCCCCCC | 356 | 0.69 | 1BBB+
| InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 | null | R3|R38|R25|R41|R40|R2|R2|R8|R21|R27|R27|R43|R46|R47| | training | null | 1 | 2,208 |
893 | chembl142149 | n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine | c1ccc(NCCCOc2cccc(CN3CCCCC3)c2)nc1 | 10,019,237 | 0.69 | 1BBB+
| 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) | null | R2|R2|R3|R3|R8|R12|R18|R20|R21|R25|R26|R27|R27|R27|R35|R36|R38|R38|R41|R41|R43|R46|R47|R48|R49|R49|R4|R40| | training | null | 1 | 2,208 |
896 | 28911-01-5 | 8-chloro-6-(2-chlorophenyl)-1-methyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine | Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 | 5,556 | 0.7 | 1BBB+
| InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3 | null | R25|R46|R3|R4|R40|R2|R2|R27|R21|R27|R8|R11|R12|R36|R39|R43|R44|R47| | training | null | 1 | 2,208 |
899 | perphenazine | 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | 4,748 | 0.7 | 1BBB+
| InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
900 | quetiapine | 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol | OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 | 5,002 | 0.7 | 1BBB+
| InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
902 | fluoxetine | n-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine | CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | 3,386 | 0.72 | 1BBB+
| InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 | null | R3|R25|R38|R41|R47|R21|R27|R43|R2|R2|R8|R27|R40|R18|R26|R27|R4| | training | null | 1 | 2,208 |
903 | chembl390021 | 6-(3-fluorophenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol | Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3cccc(F)c3)ccc2c1 | 44,427,373 | 0.73 | 1BBB+
| InChI=1S/C29H28FNO3/c30-23-6-4-5-21(19-23)27-13-7-22-20-24(32)8-14-28(22)29(27)34-26-11-9-25(10-12-26)33-18-17-31-15-2-1-3-16-31/h4-14,19-20,32H,1-3,15-18H2 | null | R47| | training | null | 1 | 2,208 |
904 | 1-octene | oct-1-ene | C=CCCCCCC | 8,125 | 0.74 | 1BBB+
| InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3 | null | R3|R21|R25|R27|R38|R41|R46|R47|R2|R2|R8|R27|R40| | training | null | 1 | 2,208 |
905 | n-hexyl-2,2-diphenylacetamide | n-hexyl-2,2-diphenylacetamide | CCCCCCNC(=O)C(c1ccccc1)c1ccccc1 | 4,080,062 | 0.74 | 1BBB+
| InChI=1S/C20H25NO/c1-2-3-4-11-16-21-20(22)19(17-12-7-5-8-13-17)18-14-9-6-10-15-18/h5-10,12-15,19H,2-4,11,16H2,1H3,(H,21,22) | null | R47| | training | null | 1 | 2,208 |
906 | jhw 007 | null | CCCCN1C2CC[C@@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 | null | 0.74 | 1BBB+
| InChI=1S/C24H29F2NO/c1-2-3-14-27-21-12-13-22(27)16-23(15-21)28-24(17-4-8-19(25)9-5-17)18-6-10-20(26)11-7-18/h4-11,21-24H,2-3,12-16H2,1H3/t21-,22?,23-/m1/s1 | null | R25| | training | null | 1 | 2,208 |
908 | climazolam | 8-chloro-6-(2-chlorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepine | Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 | 68,790 | 0.74 | 1BBB+
| InChI=1S/C18H13Cl2N3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
910 | jhw-007 | (1r,5s)-3-[bis(4-fluorophenyl)methoxy]-8-butyl-8-azabicyclo[3.2.1]octane | CCCCN1[C@H]2CC[C@@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 | 10,091,491 | 0.75 | 1BBB+
| InChI=1S/C24H29F2NO/c1-2-3-14-27-21-12-13-22(27)16-23(15-21)28-24(17-4-8-19(25)9-5-17)18-6-10-20(26)11-7-18/h4-11,21-24H,2-3,12-16H2,1H3/t21-,22+,23? | null | R20| | training | chemical name corrected | 1 | 2,208 |
911 | northioridazine | 2-methylsulfanyl-10-(2-piperidin-3-ylethyl)phenothiazine | CSc1ccc2c(c1)N(CCC1CCCNC1)c1ccccc1S2 | 114,376 | 0.75 | 1BBB+
| InChI=1S/C20H24N2S2/c1-23-16-8-9-20-18(13-16)22(12-10-15-5-4-11-21-14-15)17-6-2-3-7-19(17)24-20/h2-3,6-9,13,15,21H,4-5,10-12,14H2,1H3 | null | R3|R25|R36|R38|R41|R46|R47|R40|R2|R2|R27|R8|R21|R27| | training | null | 1 | 2,208 |
912 | loperamide(1+) | 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-n,n-dimethyl-2,2-diphenylbutanamide | CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 | 3,955 | 0.77 | 1BBB+
| 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 | null | R20|R40|R2|R2|R8|R27|R4|R21|R25|R27|R42|R46|R47|R50| | training | null | 1 | 2,208 |
913 | null | null | CN(C)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 | null | 0.77 | 1BBB+
| InChI=1S/C20H21N3OS/c1-23(2)13-14-5-7-15(8-6-14)20(24)22-18-12-16(9-10-17(18)21)19-4-3-11-25-19/h3-12H,13,21H2,1-2H3,(H,22,24) | null | R47| | training | null | 1 | 2,208 |
915 | 9b | (2r)-2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]morpholine | Fc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1 | 57,402,315 | 0.77 | 1BBB+
| InChI=1S/C18H18FN3O/c19-14-7-5-13(6-8-14)12-22-16-4-2-1-3-15(16)21-18(22)17-11-20-9-10-23-17/h1-8,17,20H,9-12H2/t17-/m1/s1 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
916 | olanzapine | 2-methyl-4-(4-methylpiperazin-1-yl)-5h-thieno[3,2-c][1,5]benzodiazepine | Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1 | 135,398,745 | 0.78 | 1BBB+
| InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3 | null | R8|R21| | training | null | 1 | 2,208 |
919 | piperazinederivatives 12 | n-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide | COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1 | 3,038,495 | 0.78 | 1BBB+
| InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30) | null | R47| | training | null | 1 | 2,208 |
923 | olanzapine | 2-methyl-4-(4-methylpiperazin-1-yl)-10h-thieno[2,3-b][1,5]benzodiazepine | Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 | 135,398,745 | 0.8 | 1BBB+
| InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 | null | R18|R26|R27|R8|R2|R2|R2|R2|R27|R40|R3|R25|R27|R38|R41|R43|R46|R47|R42| | training | null | 1 | 2,208 |
924 | heptane | heptane | CCCCCCC | 8,900 | 0.8 | 1BBB+
| InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 | null | R3|R38|R41|R40|R8|R21|R27|R2|R2|R27|R5|R11|R12|R17|R20|R22|R25|R32|R33|R35|R36|R39|R43|R44|R44|R46|R47|R48|R49| | training | null | 1 | 2,208 |
925 | pentane | pentane | CCCCC | 8,003 | 0.8 | 1BBB+
| InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 | null | R41|R3|R38|R40|R8|R21|R27|R2|R2|R27|R11|R12|R17|R18|R22|R25|R26|R27|R32|R33|R35|R36|R39|R43|R44|R46|R47|R48|R49|R5| | training | null | 1 | 2,208 |
926 | n-hexane | hexane | CCCCCC | 8,058 | 0.8 | 1BBB+
| InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 | null | R3|R38|R41|R40|R8|R21|R27|R2|R2|R27|R5|R11|R12|R17|R22|R25|R32|R33|R35|R36|R39|R43|R44|R44|R46|R47|R48|R49|R18|R26|R27| | training | null | 1 | 2,208 |
927 | northioridazine | 2-methylsulfanyl-10-(2-piperidin-2-ylethyl)phenothiazine | CSc1ccc2c(c1)N(CCC1CCCCN1)c1ccccc1S2 | 558,813 | 0.8 | 1BBB+
| InChI=1S/C20H24N2S2/c1-23-16-9-10-20-18(14-16)22(13-11-15-6-4-5-12-21-15)17-7-2-3-8-19(17)24-20/h2-3,7-10,14-15,21H,4-6,11-13H2,1H3 | null | R11|R12|R18|R26|R27|R39|R43|R4|R5| | training | null | 1 | 2,208 |
928 | loxapine | 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine | CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 | 3,964 | 0.8 | 1BBB+
| InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
929 | imipramine | 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n,n-dimethylpropan-1-amine | CN(C)CCCN1c2ccccc2CCc2ccccc21 | 3,696 | 0.8 | 1BBB+
| InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 | null | R3|R11|R20|R25|R31|R36|R38|R41|R43|R46|R47|R48|R49|R2|R2|R27|R21|R27|R8|R40|R49|R12|R18|R26|R27|R39|R42|R44|R48|R4|R48|R49| | training | null | 1 | 2,208 |
934 | org4428 | 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 | Cc1cccc2c1Oc1ccccc1C1(O)CCN(C)CC21 | 9,860,946 | 0.82 | 1BBB+
| 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 | null | R2|R2|R27|R40|R3|R18|R25|R26|R27|R27|R36|R38|R41|R41|R43|R46|R47|R49|R4| | training | null | 1 | 2,208 |
935 | beloxepin | (2r,7r)-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 | Cc1cccc2c1Oc1ccccc1[C@@]1(O)CCN(C)C[C@@H]21 | 166,560 | 0.82 | 1BBB+
| 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/t16-,19-/m0/s1 | null | R8|R21| | training | null | 1 | 2,208 |
936 | butaperazine | 1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one | CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2 | 12,598 | 0.83 | 1BBB+
| InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3 | null | R2|R2|R8|R27|R40|R21|R25|R27|R43|R46|R47|R27|R21|R4| | training | null | 1 | 2,208 |
937 | melperone | 1-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)butan-1-one | CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 | 15,387 | 0.83 | 1BBB+
| InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
938 | s113 amitryptalline | null | CN(C)CCCN1c2ccccc2CCC2CCCCCC21 | null | 0.83 | 1BBB+
| InChI=1S/C20H32N2/c1-21(2)15-8-16-22-19-11-5-3-4-9-17(19)13-14-18-10-6-7-12-20(18)22/h6-7,10,12,17,19H,3-5,8-9,11,13-16H2,1-2H3 | null | R47| | training | null | 1 | 2,208 |
939 | zinc1677753 | 3-(9h-acridin-10-yl)-n,n-dimethylpropan-1-amine | CN(C)CCCN1c2ccccc2Cc2ccccc21 | 240,090 | 0.83 | 1BBB+
| InChI=1S/C18H22N2/c1-19(2)12-7-13-20-17-10-5-3-8-15(17)14-16-9-4-6-11-18(16)20/h3-6,8-11H,7,12-14H2,1-2H3 | null | R35| | training | null | 1 | 2,208 |
940 | mchr antagonist 19 | n-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-chloro-1h-indazol-3-amine | Clc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1 | 11,653,882 | 0.83 | 1BBB+
| InChI=1S/C20H21ClN4O2/c21-14-2-3-17-16(10-14)20(24-23-17)22-15-5-7-25(8-6-15)11-13-1-4-18-19(9-13)27-12-26-18/h1-4,9-10,15H,5-8,11-12H2,(H2,22,23,24) | null | R2|R2|R18|R20|R25|R26|R27|R27|R46| | training | null | 1 | 2,208 |
941 | meperidine | ethyl 1-methyl-4-phenylpiperidine-4-carboxylate | CCOC(=O)C1(c2ccccc2)CCN(C)CC1 | 4,058 | 0.85 | 1BBB+
| InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 | null | R47|R2|R2|R20|R25|R27|R46| | training | null | 1 | 2,208 |
942 | biperiden | 1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol | OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 | 2,381 | 0.85 | 1BBB+
| InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2 | null | R25|R41|R3|R38|R40|R21|R27|R41|R43|R46|R47|R2|R2|R8|R27| | training | null | 1 | 2,208 |
945 | 1-nonene | non-1-ene | C=CCCCCCCC | 31,285 | 0.86 | 1BBB+
| InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3 | null | R3|R21|R25|R27|R38|R41|R46|R47|R2|R2|R8|R27|R40| | training | null | 1 | 2,208 |
946 | 2-methyl heptane | 2-methylhexane | CCCCC(C)C | 11,582 | 0.86 | 1BBB+
| InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3 | null | R3|R38|R41|R2|R2|R8|R27| | training | null | 1 | 2,208 |
947 | 2-methylheptane | 2-methylheptane | CCCCCC(C)C | 11,594 | 0.86 | 1BBB+
| InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3 | null | R21|R25|R27|R46|R47|R2|R2|R8|R27|R40|R3|R38|R41| | training | null | 1 | 2,208 |
949 | 105601-20-5 | [3-[1-(dimethylamino)ethyl]phenyl] n-ethyl-n-methylcarbamate | CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1 | 5,077 | 0.88 | 1BBB+
| InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3 | null | R27|R43|R47|R4|R40| | training | null | 1 | 2,208 |
950 | rivastigmine | [3-[(1s)-1-(dimethylamino)ethyl]phenyl] n-ethyl-n-methylcarbamate | CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 | 77,991 | 0.88 | 1BBB+
| InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 | null | R2|R2|R8|R21|R25|R27|R46| | training | null | 1 | 2,208 |
951 | schembl18653512 | n-(2-amino-5-phenylphenyl)-4-[(dimethylamino)methyl]benzamide | CN(C)Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1 | 53,245,431 | 0.88 | 1BBB+
| InChI=1S/C22H23N3O/c1-25(2)15-16-8-10-18(11-9-16)22(26)24-21-14-19(12-13-20(21)23)17-6-4-3-5-7-17/h3-14H,15,23H2,1-2H3,(H,24,26) | null | R47| | training | null | 1 | 2,208 |
952 | methylphenidate | methyl 2-phenyl-2-piperidin-2-ylacetate | COC(=O)C(c1ccccc1)C1CCCCN1 | 4,158 | 0.88 | 1BBB+
| InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3 | null | R2|R2|R8|R27|R18|R26|R27| | training | null | 1 | 2,208 |
956 | chembl1935446 | (2r)-2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]thiomorpholine | Fc1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1 | 57,397,056 | 0.89 | 1BBB+
| InChI=1S/C18H18FN3S/c19-14-7-5-13(6-8-14)12-22-16-4-2-1-3-15(16)21-18(22)17-11-20-9-10-23-17/h1-8,17,20H,9-12H2/t17-/m1/s1 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
957 | methadone | 6-(dimethylamino)-4,4-diphenylheptan-3-one | CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 | 4,095 | 0.9 | 1BBB+
| 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 | null | R47|R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
958 | 50-48-6 | n,n-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | 2,160 | 0.9 | 1BBB+
| 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 | null | R12|R25|R44|R40|R3|R18|R26|R27|R35|R36|R38|R41|R43|R46|R47|R48|R49|R4|R27|R2|R2|R8|R5|R21|R27|R39|R49| | training | null | 1 | 2,208 |
959 | 3-methylhexane (2- ethylpentane) | 3-methylhexane | CCCC(C)CC | 11,507 | 0.9 | 1BBB+
| InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3 | null | R3|R38|R41|R40|R2|R2|R27|R5|R11|R12|R17|R18|R21|R22|R25|R26|R27|R27|R27|R32|R33|R35|R36|R39|R44|R46|R47|R49| | training | null | 1 | 2,208 |
963 | piperazinederivatives 7 | n-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide | CCC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 | 70,696,192 | 0.9 | 1BBB+
| InChI=1S/C21H31Cl2N3O/c1-2-20(27)24-17-8-6-16(7-9-17)10-11-25-12-14-26(15-13-25)19-5-3-4-18(22)21(19)23/h3-5,16-17H,2,6-15H2,1H3,(H,24,27) | null | R47| | training | null | 1 | 2,208 |
964 | (-)-3-methylhexane | (3r)-3-methylhexane | CCC[C@H](C)CC | 13,800,357 | 0.9 | 1BBB+
| InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1 | null | R48| | training | null | 1 | 2,208 |
965 | metoclopramide | 4-amino-5-chloro-n-[2-(diethylamino)ethyl]-2-methoxybenzamide | CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC | 4,168 | 0.9 | 1BBB+
| InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) | null | R2|R2|R20|R25|R27| | training | null | 1 | 2,208 |
966 | methamphetamine (pervertin) | n-methyl-1-phenylpropan-2-amine | CNC(C)Cc1ccccc1 | 1,206 | 0.9 | 1BBB+
| InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 | null | R3|R18|R25|R26|R27|R38|R41|R46|R47|R27|R2|R2|R27|R43|R40|R8|R21|R27|R12|R35| | training | null | 1 | 2,208 |
968 | 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(2-iodophenyl)propyl]piperazine | 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(2-iodophenyl)propyl]piperazine | COc1ccc(CCN2CCN(CCCc3ccccc3I)CC2)cc1OC | 11,627,361 | 0.9 | 1BBB+
| InChI=1S/C23H31IN2O2/c1-27-22-10-9-19(18-23(22)28-2)11-13-26-16-14-25(15-17-26)12-5-7-20-6-3-4-8-21(20)24/h3-4,6,8-10,18H,5,7,11-17H2,1-2H3 | null | R20| | training | null | 1 | 2,208 |
969 | am-36 | 2,6-ditert-butyl-4-[[4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]methyl]phenol | CC(C)(C)c1cc(CN2CCN(CC(O)c3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O | 9,890,390 | 0.91 | 1BBB+
| InChI=1S/C27H39ClN2O2/c1-26(2,3)22-15-19(16-23(25(22)32)27(4,5)6)17-29-11-13-30(14-12-29)18-24(31)20-7-9-21(28)10-8-20/h7-10,15-16,24,31-32H,11-14,17-18H2,1-6H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
970 | s123 | 2-[4-[(z)-1,2-diphenylbut-1-enyl]phenoxy]-n,n-dimethylethanamine | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | 2,733,526 | 0.92 | 1BBB+
| InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- | null | R45|R21|R8| | training | null | 1 | 2,208 |
971 | (e)-tamoxifen | 2-[4-[(e)-1,2-diphenylbut-1-enyl]phenoxy]-n,n-dimethylethanamine | CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | 3,032,583 | 0.92 | 1BBB+
| InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25+ | null | R43|R47| | training | null | 1 | 2,208 |
972 | 2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-n,n-dimethylethanamine | 2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-n,n-dimethylethanamine | CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | 5,376 | 0.92 | 1BBB+
| InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3 | null | R25|R27|R46|R2|R2|R27|R36| | training | null | 1 | 2,208 |
974 | chembl244206 | 6-(3,4-difluorophenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol | Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)c(F)c3)ccc2c1 | 44,427,374 | 0.92 | 1BBB+
| InChI=1S/C29H27F2NO3/c30-27-13-5-21(19-28(27)31)25-11-4-20-18-22(33)6-12-26(20)29(25)35-24-9-7-23(8-10-24)34-17-16-32-14-2-1-3-15-32/h4-13,18-19,33H,1-3,14-17H2 | null | R47| | training | null | 1 | 2,208 |
976 | amphetamine | 1-phenylpropan-2-amine | CC(N)Cc1ccccc1 | 3,007 | 0.93 | 1BBB+
| InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 | null | R12|R21|R25|R27|R35|R39|R43|R46|R47|R2|R2|R8|R27|R40| | training | null | 1 | 2,208 |
977 | methamphetamine | (2s)-n-methyl-1-phenylpropan-2-amine | CN[C@@H](C)Cc1ccccc1 | 10,836 | 0.96 | 1BBB+
| InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 | null | R21|R20|R39| | training | null | 1 | 2,208 |
978 | 1-decene | dec-1-ene | C=CCCCCCCCC | 13,381 | 0.96 | 1BBB+
| InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3 | null | R2|R2|R8|R27|R40|R3|R21|R25|R27|R38|R41|R46|R47| | training | null | 1 | 2,208 |
981 | 2095-17-2 | 3-(2-chlorophenothiazin-10-yl)propan-1-amine | NCCCN1c2ccccc2Sc2ccc(Cl)cc21 | 74,981 | 0.97 | 1BBB+
| 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 | null | R12|R21|R25|R27|R35|R36|R39|R43|R46|R47|R4|R2|R2|R8|R27|R40| | training | null | 1 | 2,208 |
982 | 2-methyl nonane | 2-methyloctane | CCCCCCC(C)C | 18,591 | 0.98 | 1BBB+
| InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3 | null | R21|R25|R27|R46|R47|R2|R2|R8|R27|R40|R3|R38|R41| | training | null | 1 | 2,208 |
984 | 4-iodo-alpha,alpha'- dipiperidino-m-xylene | 1-[[2-iodo-5-(piperidin-1-ylmethyl)phenyl]methyl]piperidine | Ic1ccc(CN2CCCCC2)cc1CN1CCCCC1 | 12,780,299 | 0.98 | 1BBB+
| InChI=1S/C18H27IN2/c19-18-8-7-16(14-20-9-3-1-4-10-20)13-17(18)15-21-11-5-2-6-12-21/h7-8,13H,1-6,9-12,14-15H2 | null | R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40| | training | null | 1 | 2,208 |
986 | citalopram | 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3h-2-benzofuran-5-carbonitrile | CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | 2,771 | 0.99 | 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 | null | R42|R18|R26|R27|R2|R2|R20|R25|R27|R46| | training | null | 1 | 2,208 |
987 | trimipramine | 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n,n,2-trimethylpropan-1-amine | CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 | 5,584 | 0.99 | 1BBB+
| InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 | null | R2|R2|R20|R25|R27|R46| | training | null | 1 | 2,208 |
990 | 2-methylpentane (isohexane) | 2-methylpentane | CCCC(C)C | 7,892 | 1 | 1BBB+
| InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 | null | R3|R38|R11|R12|R17|R18|R22|R25|R26|R27|R32|R33|R35|R36|R39|R41|R44|R46|R47|R48|R49|R40|R2|R2|R27|R21|R27|R8|R5| | training | null | 1 | 2,208 |
991 | tertbutylchlorambucil | tert-butyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate | CC(C)(C)OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1 | 83,909 | 1 | 1BBB+
| 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 | null | R2|R2|R3|R8|R12|R17|R21|R25|R27|R27|R35|R36|R38|R40|R41|R43|R46|R47|R48|R49| | training | null | 1 | 2,208 |
993 | 3-methylpentane | 3-methylpentane | CCC(C)CC | 7,282 | 1 | 1BBB+
| InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3 | null | R5|R2|R2|R8|R11|R12|R17|R18|R20|R21|R22|R25|R26|R27|R27|R32|R33|R35|R36|R39|R43|R44|R46|R47|R48|R49|R40|R41|R3|R38| | training | null | 1 | 2,208 |
994 | doxepin | (3e)-3-(6h-benzo[c][1]benzoxepin-11-ylidene)-n,n-dimethylpropan-1-amine | CN(C)CC/C=C1\c2ccccc2COc2ccccc21 | 667,477 | 1 | 1BBB+
| InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+ | null | R2|R2|R27| | training | null | 1 | 2,208 |
995 | doxepin | 3-(6h-benzo[c][1]benzoxepin-11-ylidene)-n,n-dimethylpropan-1-amine | CN(C)CCC=C1c2ccccc2COc2ccccc21 | 3,158 | 1 | 1BBB+
| InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 | null | R25|R46| | training | null | 1 | 2,208 |
997 | chembl2024515 | n-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide | CS(=O)(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 | 70,683,583 | 1 | 1BBB+
| InChI=1S/C19H29Cl2N3O2S/c1-27(25,26)22-16-7-5-15(6-8-16)9-10-23-11-13-24(14-12-23)18-4-2-3-17(20)19(18)21/h2-4,15-16,22H,5-14H2,1H3 | null | R47| | training | null | 1 | 2,208 |
1,001 | org-5222 | 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 | CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1 | 9,903,970 | 1.03 | 1BBB+
| 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 | null | R2|R2|R3|R8|R21|R25|R27|R27|R36|R38|R41|R43|R46|R47|R49|R4|R40| | training | null | 1 | 2,208 |
1,002 | b-102, asenapine, org5222 | null | CN1CCC2(O)c3ccccc3Oc3ccc(Cl)cc3C2C1 | null | 1.03 | 1BBB+
| InChI=1S/C18H18ClNO2/c1-20-9-8-18(21)14-4-2-3-5-17(14)22-16-7-6-12(19)10-13(16)15(18)11-20/h2-7,10,15,21H,8-9,11H2,1H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
1,003 | clomipramine | 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n,n-dimethylpropan-1-amine | CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | 2,801 | 1.04 | 1BBB+
| InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 | null | R47| | training | null | 1 | 2,208 |
1,004 | nortriptyline | n-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine | CNCCC=C1c2ccccc2CCc2ccccc21 | 4,543 | 1.04 | 1BBB+
| InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
1,006 | schembl7050625 | 4-bromo-n-[4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]butyl]benzamide | O=C(NCCCCN1CCC(Oc2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1 | 69,971,149 | 1.04 | 1BBB+
| InChI=1S/C23H26BrF3N2O2/c24-19-8-6-17(7-9-19)22(30)28-12-1-2-13-29-14-10-20(11-15-29)31-21-5-3-4-18(16-21)23(25,26)27/h3-9,16,20H,1-2,10-15H2,(H,28,30) | null | R47| | training | null | 1 | 2,208 |
1,007 | 2-methylnonane | 2-methylnonane | CCCCCCCC(C)C | 13,379 | 1.05 | 1BBB+
| InChI=1S/C10H22/c1-4-5-6-7-8-9-10(2)3/h10H,4-9H2,1-3H3 | null | R2|R2|R8|R21|R25|R27|R27|R40|R46|R47| | training | null | 1 | 2,208 |
1,008 | 50-53-3 | 3-(2-chlorophenothiazin-10-yl)propyl-dimethylazanium | CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | 2,726 | 1.06 | 1BBB+
| InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 | null | R4|R40|R50|R8|R21|R27|R2|R2|R27|R3|R3|R11|R12|R17|R25|R31|R35|R36|R38|R41|R43|R44|R46|R47|R48|R49|R49|R3|R18|R26|R27|R42| | training | null | 1 | 2,208 |
1,009 | cyclobenzaprine | n,n-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine | CN(C)CCC=C1c2ccccc2C=Cc2ccccc21 | 2,895 | 1.06 | 1BBB+
| InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
1,010 | 7-k06 | null | CN1CCC2c3cc(Cl)ccc3Oc3ccccc3C2C1 | null | 1.06 | 1BBB+
| InChI=1S/C18H18ClNO/c1-20-9-8-13-15-10-12(19)6-7-18(15)21-17-5-3-2-4-14(17)16(13)11-20/h2-7,10,13,16H,8-9,11H2,1H3 | null | R43| | training | null | 1 | 2,208 |
1,012 | chembl2024514 | n-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide | CC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 | 70,683,582 | 1.08 | 1BBB+
| InChI=1S/C20H29Cl2N3O/c1-15(26)23-17-7-5-16(6-8-17)9-10-24-11-13-25(14-12-24)19-4-2-3-18(21)20(19)22/h2-4,16-17H,5-14H2,1H3,(H,23,26) | null | R47| | training | null | 1 | 2,208 |
1,016 | desmethyldesipramine | 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-amine | NCCCN1c2ccccc2CCc2ccccc21 | 159,642 | 1.1 | 1BBB+
| InChI=1S/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2 | null | R4|R40|R8|R21|R27|R2|R2|R27|R3|R12|R18|R25|R26|R27|R35|R36|R38|R39|R41|R43|R46|R47|R5| | training | null | 1 | 2,208 |
1,017 | astemizole | 1-[(4-fluorophenyl)methyl]-n-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | 2,247 | 1.1 | 1BBB+
| InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31) | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
1,026 | metoprolol | 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol | COCCc1ccc(OCC(O)CNC(C)C)cc1 | 4,171 | 1.15 | 1BBB+
| InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 | null | R2|R2|R4|R8|R21|R25|R27|R27|R43|R47|R40| | training | null | 1 | 2,208 |
1,027 | piperidinederivatives 2 | 4-bromo-n-[4-[4-[3-(trifluoromethyl)anilino]piperidin-1-yl]butyl]benzamide | O=C(NCCCCN1CCC(Nc2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1 | 69,974,186 | 1.18 | 1BBB+
| InChI=1S/C23H27BrF3N3O/c24-19-8-6-17(7-9-19)22(31)28-12-1-2-13-30-14-10-20(11-15-30)29-21-5-3-4-18(16-21)23(25,26)27/h3-9,16,20,29H,1-2,10-15H2,(H,28,31) | null | R47| | training | null | 1 | 2,208 |
1,028 | 2qju | 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylazanium | CNCCCN1c2ccccc2CCc2ccccc21 | 2,995 | 1.2 | 1BBB+
| InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3 | null | R4|R3|R38|R41|R43|R47|R49|R40|R8|R21|R27|R2|R2|R27|R12|R17|R18|R25|R26|R27|R35|R36|R42|R44|R46|R48|R49|R49| | training | null | 1 | 2,208 |