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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
344 | cyclobarbital | 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione | CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O | 5,838 | -0.3 | 1BBB+
| InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17) | null | R25|R2|R2|R27|R46| | training | null | 1 | 2,208 |
352 | ethosuximide | 3-ethyl-3-methylpyrrolidine-2,5-dione | CCC1(C)CC(=O)NC1=O | 3,291 | -0.3 | 1BBB+
| InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10) | null | R2|R2|R25|R27|R46|R18|R26|R27| | training | null | 1 | 2,208 |
354 | 59468-85-8 | 8-chloro-6-(2-fluorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepin-4-ol | Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2O | 124,449 | -0.3 | 1BBB+
| InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3 | null | R5|R11|R12|R18|R26|R27|R36|R39|R43|R8|R21|R27|R40|R3|R4|R38|R41|R47|R44| | training | Actylsalicylic Acid? | 1 | 2,208 |
355 | theobromine (3,7-dimethylxanthine) | 3,7-dimethylpurine-2,6-dione | Cn1cnc2c1c(=O)[nH]c(=O)n2C | 5,429 | -0.3 | 1BBB+
| InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) | null | R3|R5|R25|R38|R41|R46|R47|R2|R2|R27|R40|R4|R21|R27|R8|R11|R12|R20|R36|R39|R43| | training | null | 1 | 2,208 |
359 | loratadine | ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate | CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | 3,957 | -0.3 | 1BBB+
| InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 | null | R27|R18|R26|R47| | training | null | 1 | 2,208 |
365 | sotalol | n-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | 5,253 | -0.28 | 1BBB+
| InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 | null | R2|R2|R4|R8|R21|R25|R27|R27|R43|R46|R47|R50|R40|R42| | training | null | 1 | 2,208 |
377 | i-1 | null | CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3csc(I)c3)CC2)C1=O | null | -0.25 | 1BBB+
| InChI=1S/C22H26IN3O2S/c1-24-16-26(18-6-3-2-4-7-18)22(21(24)28)9-12-25(13-10-22)11-5-8-19(27)17-14-20(23)29-15-17/h2-4,6-7,14-15H,5,8-13,16H2,1H3 | null | R3|R38|R25|R41|R40|R2|R2|R27|R43|R46|R47| | training | null | 1 | 2,208 |
378 | loperamide | null | CN(C)C(=O)C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 | null | -0.25 | 1BBB+
| InChI=1S/C30H35ClN2O2/c1-32(2)28(34)30(25-10-5-3-6-11-25,26-12-7-4-8-13-26)18-9-21-33-22-19-29(35,20-23-33)24-14-16-27(31)17-15-24/h3-8,10-17,35H,9,18-23H2,1-2H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
379 | 8-[4-(5-(123i)iodanylthiophen-2-yl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | 8-[4-(5-(123i)iodanylthiophen-2-yl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(I)s3)CC2)C1=O | 10,098,275 | -0.25 | 1BBB+
| InChI=1S/C22H26IN3O2S/c1-24-16-26(17-6-3-2-4-7-17)22(21(24)28)11-14-25(15-12-22)13-5-8-18(27)19-9-10-20(23)29-19/h2-4,6-7,9-10H,5,8,11-16H2,1H3 | null | R8| | training | null | 1 | 2,208 |
382 | benzamide | benzamide | NC(=O)c1ccccc1 | 2,331 | -0.24 | 1BBB+
| InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) | null | R11| | training | null | 1 | 2,208 |
383 | bbcpd21 | n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]benzamide | O=C(NCCCOc1cccc(CN2CCCCC2)c1)c1ccccc1 | 10,498,206 | -0.24 | 1BBB+
| 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) | null | R3|R3|R12|R18|R25|R26|R27|R35|R36|R38|R41|R43|R46|R47|R48|R49|R49|R4|R2|R2|R8|R27|R40| | training | null | 1 | 2,208 |
384 | 1-(3-fluoropropyl)-2-nitroimidazole (fpn) | 1-(3-fluoropropyl)-2-nitroimidazole | O=[N+]([O-])c1nccn1CCCF | 10,352,163 | -0.24 | 1BBB+
| InChI=1S/C6H8FN3O2/c7-2-1-4-9-5-3-8-6(9)10(11)12/h3,5H,1-2,4H2 | null | R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40| | training | null | 1 | 2,208 |
386 | alprenolol | 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol | C=CCc1ccccc1OCC(O)CNC(C)C | 2,119 | -0.23 | 1BBB+
| InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3 | null | R2|R2|R8|R21|R25|R27|R27|R43|R46|R47|R4|R40| | training | null | 1 | 2,208 |
388 | allobarbital | 5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione | C=CCC1(CC=C)C(=O)NC(=O)NC1=O | 5,842 | -0.22 | 1BBB+
| InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15) | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
390 | ticalopride | 4-amino-5-chloro-2-methoxy-n-(3-methoxypiperidin-4-yl)benzamide | COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC | 3,019,427 | -0.22 | 1BBB+
| InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19) | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
391 | ticalopride | 4-amino-5-chloro-2-methoxy-n-[(3s,4r)-3-methoxypiperidin-4-yl]benzamide | COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCNC[C@@H]1OC | 216,236 | -0.22 | 1BBB+
| InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)/t11-,13+/m1/s1 | null | R47| | training | null | 1 | 2,208 |
400 | glycerol | propane-1,2,3-triol | OCC(O)CO | 753 | -0.21 | 1BBB+
| InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 | null | R47| | training | null | 1 | 2,208 |
401 | valproate | 2-propylpentanoic acid | CCCC(CCC)C(=O)O | 3,121 | -0.2 | 1BBB+
| InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) | null | R41|R3|R38|R47|R4|R8|R21|R27|R2|R2|R27|R11|R12|R17|R18|R25|R26|R27|R35|R36|R39|R43|R46|R48|R49|R49|R5| | training | null | 1 | 2,208 |
404 | 5-methyl-5-ethyl barbituric acid (nsc 30403) | 5-ethyl-5-methyl-1,3-diazinane-2,4,6-trione | CCC1(C)C(=O)NC(=O)NC1=O | 95,705 | -0.2 | 1BBB+
| InChI=1S/C7H10N2O3/c1-3-7(2)4(10)8-6(12)9-5(7)11/h3H2,1-2H3,(H2,8,9,10,11,12) | null | R25|R41|R3|R38|R2|R2|R8|R21|R27|R27|R43|R46|R47|R40| | training | null | 1 | 2,208 |
406 | trazodone | 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one | O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 | 5,533 | -0.2 | 1BBB+
| InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 | null | R18|R26|R27|R25|R42| | training | null | 1 | 2,208 |
407 | ibuprofen | 2-[4-(2-methylpropyl)phenyl]propanoic acid | CC(C)Cc1ccc(C(C)C(=O)O)cc1 | 3,672 | -0.2 | 1BBB+
| InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) | null | R5|R2|R2|R8|R27|R40|R3|R11|R12|R17|R18|R21|R25|R26|R27|R27|R31|R35|R36|R38|R41|R43|R46|R47|R49|R49|R50|R4|R42| | training | null | 1 | 2,208 |
408 | ethanol | ethanol | CCO | 702 | -0.2 | 1BBB+
| InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 | null | R5|R2|R2|R8|R11|R12|R17|R18|R21|R22|R25|R26|R27|R27|R32|R33|R35|R36|R39|R43|R46|R48|R49|R40|R3|R38|R41|R47|R44| | training | null | 1 | 2,208 |
411 | phenelzine | 2-phenylethylhydrazine | NNCCc1ccccc1 | 3,675 | -0.2 | 1BBB+
| InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2 | null | R25| | training | null | 1 | 2,208 |
416 | chembl3527030 | n'-ethyl-2-phenylpropanediamide | CCNC(=O)C(C(N)=O)c1ccccc1 | 118,753,220 | -0.19 | 1BBB+
| InChI=1S/C11H14N2O2/c1-2-13-11(15)9(10(12)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,12,14)(H,13,15) | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
417 | felbamate | (3-carbamoyloxy-2-phenylpropyl) carbamate | NC(=O)OCC(COC(N)=O)c1ccccc1 | 3,331 | -0.19 | 1BBB+
| InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15) | null | R18|R26|R27| | training | null | 1 | 2,208 |
418 | (r)-(-)-ibuprofen | (2r)-2-[4-(2-methylpropyl)phenyl]propanoic acid | CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1 | 114,864 | -0.18 | 1BBB+
| InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1 | null | R48| | training | null | 1 | 2,208 |
420 | carisoprodol | [2-(carbamoyloxymethyl)-2-methylpentyl] n-methylcarbamate | CCCC(C)(COC(N)=O)COC(=O)NC | 117,196 | -0.18 | 1BBB+
| InChI=1S/C10H20N2O4/c1-4-5-10(2,6-15-8(11)13)7-16-9(14)12-3/h4-7H2,1-3H3,(H2,11,13)(H,12,14) | null | R18|R26|R27| | training | null | 1 | 2,208 |
425 | 2-methylpropan-1-ol | 2-methylpropan-1-ol | CC(C)CO | 6,560 | -0.17 | 1BBB+
| InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 | null | R2|R2|R8|R11|R12|R17|R18|R21|R22|R25|R26|R27|R27|R32|R33|R36|R39|R43|R46|R48|R49|R40|R3|R38|R41|R47|R44| | training | null | 1 | 2,208 |
426 | dl-alanine | 2-aminopropanoic acid | CC(N)C(=O)O | 602 | -0.17 | 1BBB+
| InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) | null | R47| | training | null | 1 | 2,208 |
431 | 1-(8-fluorooctyl)-2-nitroimidazole (fon) | 1-(8-fluorooctyl)-2-nitroimidazole | O=[N+]([O-])c1nccn1CCCCCCCCF | 10,377,120 | -0.17 | 1BBB+
| InChI=1S/C11H18FN3O2/c12-7-5-3-1-2-4-6-9-14-10-8-13-11(14)15(16)17/h8,10H,1-7,9H2 | null | R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47| | training | null | 1 | 2,208 |
432 | propan-1-ol | propan-1-ol | CCCO | 1,031 | -0.16 | 1BBB+
| InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 | null | R11|R12|R12|R17|R18|R22|R25|R26|R27|R32|R33|R36|R48|R49|R2|R2|R8|R27|R21|R27|R43|R40|R41|R3|R38|R47|R44| | training | null | 1 | 2,208 |
439 | meprobamate | [2-(carbamoyloxymethyl)-2-methylpentyl] carbamate | CCCC(C)(COC(N)=O)COC(N)=O | 4,064 | -0.15 | 1BBB+
| InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13) | null | R18|R26|R27|R2|R2|R20|R25|R27|R46| | training | null | 1 | 2,208 |
440 | propan-2-one (acetone) | propan-2-one | CC(C)=O | 180 | -0.15 | 1BBB+
| InChI=1S/C3H6O/c1-3(2)4/h1-2H3 | null | R3|R38|R41|R47|R40|R2|R2|R8|R27|R11|R12|R17|R21|R22|R25|R27|R32|R33|R35|R36|R39|R43|R46|R48|R49|R44| | training | null | 1 | 2,208 |
441 | minokine, mw01-2-069srm | 3-phenyl-4-pyridin-4-yl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine | c1ccc(-c2nnc(N3CCN(c4ncccn4)CC3)cc2-c2ccncc2)cc1 | 24,743,826 | -0.15 | 1BBB+
| InChI=1S/C23H21N7/c1-2-5-19(6-3-1)22-20(18-7-11-24-12-8-18)17-21(27-28-22)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2 | null | R27|R18|R26| | training | null | 1 | 2,208 |
442 | acebutolol | n-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 | 1,978 | -0.15 | 1BBB+
| 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) | null | R2|R2|R8|R27|R40|R21|R25|R27|R43|R46|R47|R4|R42| | training | null | 1 | 2,208 |
447 | u 88703 | 2-piperazin-1-yl-n-propan-2-ylpyridin-3-amine | CC(C)Nc1cccnc1N1CCNCC1 | 10,013,750 | -0.14 | 1BBB+
| InChI=1S/C12H20N4/c1-10(2)15-11-4-3-5-14-12(11)16-8-6-13-7-9-16/h3-5,10,13,15H,6-9H2,1-2H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
448 | barbital | 5,5-diethyl-1,3-diazinane-2,4,6-trione | CCC1(CC)C(=O)NC(=O)NC1=O | 2,294 | -0.14 | 1BBB+
| InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13) | null | R2|R2|R8|R21|R27|R27|R27|R43|R46|R47|R40|R18|R25|R26|R41|R3|R38|R42| | training | null | 1 | 2,208 |
450 | 1,2-dichloroethane | 1,2-dichloroethane | ClCCCl | 11 | -0.14 | 1BBB+
| InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2 | null | R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47| | training | null | 1 | 2,208 |
452 | mchr antagonist 8 | 6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]amino]chromen-2-one | O=c1cc(NC2CCN(Cc3ccc4c(c3)CCO4)CC2)c2cc(Cl)ccc2o1 | 11,531,660 | -0.14 | 1BBB+
| InChI=1S/C23H23ClN2O3/c24-17-2-4-22-19(12-17)20(13-23(27)29-22)25-18-5-8-26(9-6-18)14-15-1-3-21-16(11-15)7-10-28-21/h1-4,11-13,18,25H,5-10,14H2 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
453 | methyl acetate | methyl acetate | COC(C)=O | 6,584 | -0.13 | 1BBB+
| InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 | null | R3|R38|R25|R41|R40|R2|R2|R8|R21|R27|R27|R43|R46|R47| | training | null | 1 | 2,208 |
455 | null | null | CC(C)NCCCOc1cccc(CN2CCCCC2)c1 | null | -0.13 | 1BBB+
| InChI=1S/C18H30N2O/c1-16(2)19-10-7-13-21-18-9-6-8-17(14-18)15-20-11-4-3-5-12-20/h6,8-9,14,16,19H,3-5,7,10-13,15H2,1-2H3 | null | R43| | training | null | 1 | 2,208 |
457 | phenobarbital | 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione | CCC1(c2ccccc2)C(=O)NC(=O)NC1=O | 4,763 | -0.12 | 1BBB+
| InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) | null | R20|R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
458 | bisphenol a | 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol | CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | 6,623 | -0.12 | 1BBB+
| InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 | null | R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R47| | training | null | 1 | 2,208 |
459 | 9h-xanthene-9-carboxamide, n-[2-(1-methylethyl)-2h-tetrazol-5-yl]- | n-(2-propan-2-yltetrazol-5-yl)-9h-xanthene-9-carboxamide | CC(C)n1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)n1 | 9,862,542 | -0.12 | 1BBB+
| InChI=1S/C18H17N5O2/c1-11(2)23-21-18(20-22-23)19-17(24)16-12-7-3-5-9-14(12)25-15-10-6-4-8-13(15)16/h3-11,16H,1-2H3,(H,19,21,24) | null | R47| | training | null | 1 | 2,208 |
462 | null | null | CN(C)C1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)CC1 | null | -0.11 | 1BBB+
| InChI=1S/C27H32N4O/c1-30(2)24-14-16-31(17-15-24)19-20-8-10-22(11-9-20)27(32)29-26-18-23(12-13-25(26)28)21-6-4-3-5-7-21/h3-13,18,24H,14-17,19,28H2,1-2H3,(H,29,32) | null | R47| | training | null | 1 | 2,208 |
464 | phenytoin | 5,5-diphenylimidazolidine-2,4-dione | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 | 1,775 | -0.1 | 1BBB+
| InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) | null | R18|R26|R27|R3|R25|R38|R41|R46|R40|R50|R27|R2|R2|R8|R21|R27|R3|R11|R12|R35|R36|R39|R43|R47|R5|R44| | training | null | 1 | 2,208 |
465 | thiopental (thiopentone) | 5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione | CCCC(C)C1(CC)C(=O)NC(=S)NC1=O | 3,000,715 | -0.1 | 1BBB+
| InChI=1S/C11H18N2O2S/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) | null | R4|R40|R8|R21|R27|R2|R2|R27|R3|R47|R38|R41|R3|R12|R18|R25|R26|R27|R35|R36|R39|R43|R46|R5| | training | null | 1 | 2,208 |
466 | antipyrine ok | 1,5-dimethyl-2-phenylpyrazol-3-one | Cc1cc(=O)n(-c2ccccc2)n1C | 2,206 | -0.1 | 1BBB+
| InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 | null | R3|R38|R41|R40|R8|R21|R27|R2|R2|R27|R3|R3|R5|R11|R17|R18|R26|R27|R46|R47|R48|R12|R25|R35|R36|R39|R43|R49|R49|R44|R42| | training | null | 1 | 2,208 |
467 | 2-propanol (isopropanol) | propan-2-ol | CC(C)O | 3,776 | -0.1 | 1BBB+
| InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 | null | R5|R39|R2|R2|R8|R27|R11|R12|R12|R17|R18|R21|R22|R25|R26|R27|R27|R32|R33|R36|R43|R46|R48|R49|R40|R3|R38|R41|R47|R44| | training | null | 1 | 2,208 |
468 | 2-butanone | butan-2-one | CCC(C)=O | 6,569 | -0.1 | 1BBB+
| InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 | null | R3|R38|R41|R47|R40|R5|R11|R12|R17|R22|R25|R32|R33|R35|R36|R39|R43|R46|R48|R49|R2|R2|R27|R8|R21|R27|R44|R44| | training | null | 1 | 2,208 |
469 | pindolol | 1-(1h-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol | CC(C)NCC(O)COc1cccc2[nH]ccc12 | 4,828 | -0.1 | 1BBB+
| InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 | null | R3|R18|R26|R27|R47|R2|R2|R8|R21|R27|R27|R43|R46|R40|R25|R38|R41|R3|R42| | training | null | 1 | 2,208 |
470 | carbamazepine | benzo[b][1]benzazepine-11-carboxamide | NC(=O)N1c2ccccc2C=Cc2ccccc21 | 2,554 | -0.1 | 1BBB+
| InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) | null | R11|R12|R25|R46|R48|R18|R26|R27|R20|R27|R2|R2|R40|R50|R21|R27|R8|R3|R5|R11|R36|R38|R39|R41|R43|R47|R49|R49|R44| | training | null | 1 | 2,208 |
471 | 151-83-7 | 5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione | C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O | 9,034 | -0.1 | 1BBB+
| InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19) | null | R5|R8|R21|R27|R2|R2|R27|R3|R4|R11|R12|R20|R25|R35|R36|R38|R39|R41|R43|R46|R47|R40|R44| | training | null | 1 | 2,208 |
475 | prucalopride | 4-amino-5-chloro-n-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide | COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 | 3,052,762 | -0.1 | 1BBB+
| InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) | null | R2|R2|R25|R27|R46|R47| | training | null | 1 | 2,208 |
477 | iodoantipyrine | 4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one | Cc1c(I)c(=O)n(-c2ccccc2)n1C | 8,522 | -0.1 | 1BBB+
| InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 | null | R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47| | training | null | 1 | 2,208 |
481 | 58-08-2 | 1,3,7-trimethylpurine-2,6-dione | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 2,519 | -0.1 | 1BBB+
| InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 | null | R5|R3|R11|R17|R46|R47|R48|R12|R25|R36|R49|R49|R27|R43|R2|R2|R21|R27|R8|R50|R40|R18|R26|R27|R4|R38|R41|R3|R44| | training | null | 1 | 2,208 |
483 | 59468-90-5 | [8-chloro-6-(2-fluorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepin-1-yl]methanol | OCc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 | 107,917 | -0.1 | 1BBB+
| InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2 | null | R5|R21|R27|R2|R2|R8|R27|R3|R4|R11|R18|R26|R27|R36|R38|R39|R40|R41|R43|R47|R44| | training | null | 1 | 2,208 |
489 | s121 | null | Cn1nc(CC(=O)NC2CC[N+]3(C)CCCC2C3)c2ccccc21 | null | -0.08 | 1BBB+
| InChI=1S/C19H26N4O/c1-22-18-8-4-3-7-15(18)17(21-22)12-19(24)20-16-9-11-23(2)10-5-6-14(16)13-23/h3-4,7-8,14,16H,5-6,9-13H2,1-2H3/p+1 | null | R45| | training | null | 1 | 2,208 |
492 | 1-hydroxymidazolam | 8-chloro-6-(2-fluorophenyl)-1-methyl-2,4-dihydroimidazo[1,5-a][1,4]benzodiazepin-1-ol | CC1(O)NC=C2CN=C(c3ccccc3F)c3cc(Cl)ccc3N21 | 14,205,604 | -0.07 | 1BBB+
| InChI=1S/C18H15ClFN3O/c1-18(24)22-10-12-9-21-17(13-4-2-3-5-15(13)20)14-8-11(19)6-7-16(14)23(12)18/h2-8,10,22,24H,9H2,1H3 | null | R2|R2|R12|R25|R27|R35|R46|R47| | training | null | 1 | 2,208 |
493 | primidone | 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione | CCC1(c2ccccc2)C(=O)NCNC1=O | 4,909 | -0.07 | 1BBB+
| InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) | null | R2|R2|R8|R12|R20|R21|R25|R27|R27|R35|R39|R40|R43|R46|R47| | training | null | 1 | 2,208 |
499 | 5-allyl-1-methyl-5-(1-methylpentyl)barbituric acid | 5-hexan-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione | C=CCC1(C(C)CCCC)C(=O)NC(=O)N(C)C1=O | 48,557 | -0.06 | 1BBB+
| InChI=1S/C14H22N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,7-9H2,1,3-4H3,(H,15,17,19) | null | R18|R26|R27| | training | null | 1 | 2,208 |
500 | l-hyoscyamine | (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate | CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 | 3,661 | -0.06 | 1BBB+
| 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 | null | R12|R25|R27|R35|R43|R46|R47|R2|R2|R27|R40| | training | null | 1 | 2,208 |
501 | atropine | [(1s,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate | CN1[C@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2 | 174,174 | -0.06 | 1BBB+
| 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? | null | R21|R39|R50|R8|R44| | training | null | 1 | 2,208 |
504 | ethenzamide | 2-ethoxybenzamide | CCOc1ccccc1C(N)=O | 3,282 | -0.05 | 1BBB+
| InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11) | null | R8|R21|R27|R43|R46|R47|R27|R2|R2|R25|R40|R41|R3|R38| | training | null | 1 | 2,208 |
505 | 56924-65-3 | 4-(18f)fluoranyl-1,5-dimethyl-2-phenylpyrazol-3-one | Cc1c(F)c(=O)n(-c2ccccc2)n1C | 12,718,749 | -0.05 | 1BBB+
| InChI=1S/C11H11FN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 | null | R8|R2|R2|R27|R40|R3|R25|R38|R41|R46| | training | null | 1 | 2,208 |
506 | 4-fluoroantipyrine | 2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one | Cc1cc(=O)n(-c2ccc(F)cc2)n1C | 94,957 | -0.05 | 1BBB+
| InChI=1S/C11H11FN2O/c1-8-7-11(15)14(13(8)2)10-5-3-9(12)4-6-10/h3-7H,1-2H3 | null | R2|R2|R8|R27|R21|R27|R43|R47| | training | null | 1 | 2,208 |
511 | null | null | CNCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1 | null | -0.05 | 1BBB+
| InChI=1S/C21H21N3O/c1-23-14-15-7-9-17(10-8-15)21(25)24-20-13-18(11-12-19(20)22)16-5-3-2-4-6-16/h2-13,23H,14,22H2,1H3,(H,24,25) | null | R47| | training | null | 1 | 2,208 |
516 | levetiracetam | (2s)-2-(2-oxopyrrolidin-1-yl)butanamide | CC[C@@H](C(N)=O)N1CCCC1=O | 5,284,583 | -0.04 | 1BBB+
| InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1 | null | R20|R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
518 | ici 17148 | 2-(5-methyl-1,3-thiazol-2-yl)guanidine | Cc1cnc(N=C(N)N)s1 | 23,545,906 | -0.04 | 1BBB+
| InChI=1S/C5H8N4S/c1-3-2-8-5(10-3)9-4(6)7/h2H,1H3,(H4,6,7,8,9) | null | R2|R2|R12|R25|R27|R46| | training | null | 1 | 2,208 |
519 | b-038, ici17148 | 2-(4-methyl-1,3-thiazol-2-yl)guanidine | Cc1csc(N=C(N)N)n1 | 2,776,666 | -0.04 | 1BBB+
| InChI=1S/C5H8N4S/c1-3-2-10-5(8-3)9-4(6)7/h2H,1H3,(H4,6,7,8,9) | null | R3|R3|R18|R21|R26|R27|R27|R35|R36|R38|R41|R43|R47|R48|R49|R4|R2|R2|R8|R27|R40| | training | null | 1 | 2,208 |
520 | zaltidine | 2-[4-(2-methyl-1h-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine | Cc1ncc(-c2csc(N=C(N)N)n2)[nH]1 | 56,051 | -0.04 | 1BBB+
| InChI=1S/C8H10N6S/c1-4-11-2-5(12-4)6-3-15-8(13-6)14-7(9)10/h2-3H,1H3,(H,11,12)(H4,9,10,13,14) | null | R2|R2|R20|R25|R27|R46| | training | null | 1 | 2,208 |
522 | sesamol | 1,3-benzodioxol-5-ol | Oc1ccc2c(c1)OCO2 | 68,289 | -0.04 | 1BBB+
| InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2 | null | R18|R26|R27| | training | null | 1 | 2,208 |
524 | null | null | CN1CCCC12CCN(Cc1ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc1)CC2 | null | -0.03 | 1BBB+
| InChI=1S/C29H34N4O/c1-32-17-5-14-29(32)15-18-33(19-16-29)21-22-8-10-24(11-9-22)28(34)31-27-20-25(12-13-26(27)30)23-6-3-2-4-7-23/h2-4,6-13,20H,5,14-19,21,30H2,1H3,(H,31,34) | null | R47| | training | null | 1 | 2,208 |
525 | zinc13282290 | (4r)-8-chloro-6-(2-fluorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepin-4-ol | Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=N[C@@H]2O | 25,745,047 | -0.03 | 1BBB+
| InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3/t18-/m1/s1 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
527 | 1-butanol | butan-1-ol | CCCCO | 263 | -0.02 | 1BBB+
| InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 | null | R3|R38|R25|R41|R40|R2|R2|R8|R21|R27|R27|R43|R46|R47| | training | null | 1 | 2,208 |
530 | bbcpd22 (ranitidine analog) skb34 (propanol33npiperidinylmethylp henoxy) | 3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-ol | OCCCOc1cccc(CN2CCCCC2)c1 | 10,444,765 | -0.02 | 1BBB+
| 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 | null | R2|R2|R3|R3|R8|R12|R18|R21|R25|R26|R27|R27|R27|R35|R36|R38|R41|R43|R46|R47|R48|R49|R49|R4|R40| | training | null | 1 | 2,208 |
534 | 2-pentanone | pentan-2-one | CCCC(C)=O | 7,895 | -0.01 | 1BBB+
| InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 | null | R2|R2|R3|R21|R25|R27|R27|R38|R41|R43|R46|R47|R8|R40| | training | null | 1 | 2,208 |
535 | bpsp | 1-(4-bromophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-4-one | CCCN1CN(c2ccc(Br)cc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O | 13,497,181 | -0.01 | 1BBB+
| InChI=1S/C26H31BrFN3O2/c1-2-15-30-19-31(23-11-7-21(27)8-12-23)26(25(30)33)13-17-29(18-14-26)16-3-4-24(32)20-5-9-22(28)10-6-20/h5-12H,2-4,13-19H2,1H3 | null | R2|R2|R3|R25|R27|R38|R41|R43|R47|R40| | training | null | 1 | 2,208 |
536 | chembl136942 | 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | CCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O | 13,497,176 | -0.01 | 1BBB+
| InChI=1S/C25H30FN3O2/c1-2-28-19-29(22-7-4-3-5-8-22)25(24(28)31)14-17-27(18-15-25)16-6-9-23(30)20-10-12-21(26)13-11-20/h3-5,7-8,10-13H,2,6,9,14-19H2,1H3 | null | R8| | training | null | 1 | 2,208 |
537 | atevirdine | [4-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]-(5-methoxy-1h-indol-2-yl)methanone | CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1 | 60,848 | -0.01 | 1BBB+
| InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
538 | fluoromisonidazole | 1-fluoro-3-(2-nitroimidazol-1-yl)propan-2-ol | O=[N+]([O-])c1nccn1CC(O)CF | 92,242 | -0.01 | 1BBB+
| InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2 | null | R2|R2|R21|R27|R27|R43|R47|R8| | training | null | 1 | 2,208 |
539 | misonidazole,fluoro | 1-(fluoromethoxy)-3-(2-nitroimidazol-1-yl)propan-2-ol | O=[N+]([O-])c1nccn1CC(O)COCF | 23,274,095 | -0.01 | 1BBB+
| InChI=1S/C7H10FN3O4/c8-5-15-4-6(12)3-10-2-1-9-7(10)11(13)14/h1-2,6,12H,3-5H2 | null | R2|R2|R2|R2|R3|R3|R8|R25|R27|R27|R38|R38|R41|R41|R43|R46|R47|R40| | training | null | 1 | 2,208 |
541 | risperidone | 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one | Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 | 5,073 | 0 | 1BBB+
| InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 | null | R25|R46|R2|R2|R27|R3|R8|R12|R21|R27|R36|R38|R39|R41|R43|R47|R49|R50|R40|R5|R20|R42|R44| | training | null | 1 | 2,208 |
543 | alprazolam | 8-chloro-1-methyl-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine | Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | 2,118 | 0 | 1BBB+
| InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 | null | R3|R4|R47|R5|R38|R41|R50|R40|R8|R21|R27|R31|R2|R2|R27|R3|R11|R17|R18|R26|R27|R39|R42|R46|R48|R12|R25|R35|R36|R43|R44|R49|R49| | training | null | 1 | 2,208 |
548 | leucine | 2-amino-4-methylpentanoic acid | CC(C)CC(N)C(=O)O | 857 | 0 | 1BBB+
| InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) | null | R47| | training | null | 1 | 2,208 |
551 | ethyl acetate | ethyl acetate | CCOC(C)=O | 8,857 | 0 | 1BBB+
| InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 | null | R2|R2|R8|R21|R27|R27|R43|R46|R47|R40|R25|R41|R3|R38| | training | null | 1 | 2,208 |
555 | aminophenazone | 4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one | Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C | 6,009 | 0 | 1BBB+
| InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 | null | R2|R2|R3|R5|R8|R11|R12|R21|R25|R27|R27|R35|R36|R38|R39|R40|R41|R43|R44|R44|R46|R47| | training | null | 1 | 2,208 |
559 | 1,3-diphenylguanidine | 1,2-diphenylguanidine | NC(=Nc1ccccc1)Nc1ccccc1 | 7,594 | 0 | 1BBB+
| InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) | null | R47| | training | null | 1 | 2,208 |
560 | citenamide | tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide | NC(=O)C1c2ccccc2C=Cc2ccccc21 | 25,255 | 0 | 1BBB+
| InChI=1S/C16H13NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10,15H,(H2,17,18) | null | R2|R2|R8|R27|R48| | training | null | 1 | 2,208 |
564 | 5-ethyl-5-heptyl-1,3-
diazinane-2,4,6-trione | 5-ethyl-5-heptyl-1,3-diazinane-2,4,6-trione | CCCCCCCC1(CC)C(=O)NC(=O)NC1=O | 43,473 | 0.02 | 1BBB+
| InChI=1S/C13H22N2O3/c1-3-5-6-7-8-9-13(4-2)10(16)14-12(18)15-11(13)17/h3-9H2,1-2H3,(H2,14,15,16,17,18) | null | R25|R41|R3|R38|R40|R2|R2|R21|R27|R27|R43|R46|R47| | training | null | 1 | 2,208 |
565 | oxprenolol | 1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-ol | C=CCOc1ccccc1OCC(O)CNC(C)C | 4,631 | 0.02 | 1BBB+
| InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 | null | R25| | training | null | 1 | 2,208 |
572 | 1-butyl-3-phenylthiourea | 1-butyl-3-phenylthiourea | CCCCNC(=S)Nc1ccccc1 | 3,034,183 | 0.03 | 1BBB+
| InChI=1S/C11H16N2S/c1-2-3-9-12-11(14)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14) | null | R2|R2|R20|R25|R27|R46|R11| | training | null | 1 | 2,208 |
576 | 3-methyl-1-butanol (isopentanol) | 3-methylbutan-1-ol | CC(C)CCO | 31,260 | 0.04 | 1BBB+
| InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 | null | R25|R40|R2|R2|R27|R46|R47| | training | null | 1 | 2,208 |
577 | 2-methyl-1-butanol | 2-methylbutan-1-ol | CCC(C)CO | 8,723 | 0.04 | 1BBB+
| InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 | null | R41|R3|R38|R2|R2|R8|R27|R21|R25|R27|R43|R46| | training | null | 1 | 2,208 |
578 | hepp (beta-ethyl-beta-hydroxybenzenepropanamide) (3-hydroxy-3-phenylpentamide) | 3-hydroxy-3-phenylpentanamide | CCC(O)(CC(N)=O)c1ccccc1 | 64,814 | 0.04 | 1BBB+
| InChI=1S/C11H15NO2/c1-2-11(14,8-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13) | null | R2|R2|R8|R27|R40|R3|R21|R25|R27|R38|R41|R43|R46|R47| | training | null | 1 | 2,208 |
579 | amobarbital | 5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione | CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | 2,164 | 0.04 | 1BBB+
| InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) | null | R40|R3|R11|R12|R20|R25|R35|R36|R38|R39|R41|R43|R44|R46|R47|R2|R2|R27|R8|R21|R27| | training | null | 1 | 2,208 |
581 | 5-ethyl-5-isopentyl-5,6-dihydropyrimidine-2,4(1h,3h)-dione | 5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4-dione | CCC1(CCC(C)C)CNC(=O)NC1=O | 101,047,238 | 0.04 | 1BBB+
| InChI=1S/C11H20N2O2/c1-4-11(6-5-8(2)3)7-12-10(15)13-9(11)14/h8H,4-7H2,1-3H3,(H2,12,13,14,15) | null | R18|R26|R27| | training | null | 1 | 2,208 |
585 | procaine | 2-(diethylamino)ethyl 4-aminobenzoate | CCN(CC)CCOC(=O)c1ccc(N)cc1 | 4,914 | 0.05 | 1BBB+
| InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 | null | R3|R18|R21|R25|R26|R27|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40| | training | null | 1 | 2,208 |
586 | 4-boronophenylalanine | (2s)-2-amino-3-(4-boronophenyl)propanoic acid | N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O | 150,315 | 0.05 | 1BBB+
| InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)/t8-/m0/s1 | null | R20| | training | null | 1 | 2,208 |
593 | p-bromospiperone | 1-(4-bromophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one | O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1ccc(F)cc1 | 156,386 | 0.07 | 1BBB+
| InChI=1S/C23H25BrFN3O2/c24-18-5-9-20(10-6-18)28-16-26-22(30)23(28)11-14-27(15-12-23)13-1-2-21(29)17-3-7-19(25)8-4-17/h3-10H,1-2,11-16H2,(H,26,30) | null | R2|R2|R3|R8|R21|R25|R27|R27|R38|R41|R43|R47|R40| | training | null | 1 | 2,208 |