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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,029 | 9-c17 | n,n'-bis(3-ethylphenyl)ethanimidamide | CCc1cccc(N=C(C)Nc2cccc(CC)c2)c1 | 19,427,054 | 1.2 | 1BBB+
| InChI=1S/C18H22N2/c1-4-15-8-6-10-17(12-15)19-14(3)20-18-11-7-9-16(5-2)13-18/h6-13H,4-5H2,1-3H3,(H,19,20) | null | R2|R2|R8|R27|R43|R47|R48| | training | null | 1 | 2,208 |
1,030 | promazine | n,n-dimethyl-3-phenothiazin-10-ylpropan-1-amine | CN(C)CCCN1c2ccccc2Sc2ccccc21 | 4,926 | 1.23 | 1BBB+
| InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3 | null | R3|R4|R50|R40|R38|R41|R8|R21|R27|R2|R2|R27|R3|R11|R12|R17|R18|R25|R26|R27|R31|R35|R36|R42|R43|R46|R47|R48|R49|R49| | training | null | 1 | 2,208 |
1,031 | chembl244205 | 6-(4-fluorophenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol | Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)cc3)ccc2c1 | 11,720,175 | 1.25 | 1BBB+
| InChI=1S/C29H28FNO3/c30-23-7-4-21(5-8-23)27-14-6-22-20-24(32)9-15-28(22)29(27)34-26-12-10-25(11-13-26)33-19-18-31-16-2-1-3-17-31/h4-15,20,32H,1-3,16-19H2 | null | R47| | training | null | 1 | 2,208 |
1,034 | diphenhydramine | 2-benzhydryloxy-n,n-dimethylethanamine | CN(C)CCOC(c1ccccc1)c1ccccc1 | 3,100 | 1.3 | 1BBB+
| InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 | null | R42|R2|R2|R3|R8|R18|R21|R25|R26|R27|R27|R27|R38|R41|R43|R46|R47|R40| | training | null | 1 | 2,208 |
1,035 | haloperidol | 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one | O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | 3,559 | 1.3 | 1BBB+
| InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 | null | R18|R26|R27|R5|R2|R2|R8|R21|R27|R27|R12|R25|R35|R36|R39|R42|R43|R44|R47|R50|R4|R40| | training | null | 1 | 2,208 |
1,036 | promethazine | n,n-dimethyl-1-phenothiazin-10-ylpropan-2-amine | CC(CN1c2ccccc2Sc2ccccc21)N(C)C | 4,927 | 1.3 | 1BBB+
| InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 | null | R42|R47| | training | null | 1 | 2,208 |
1,037 | maprotiline | n-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine | CNCCCC12CCC(c3ccccc31)c1ccccc12 | 4,011 | 1.3 | 1BBB+
| InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 | null | R2|R2|R25|R27|R46| | training | null | 1 | 2,208 |
1,038 | trihexyphenidyl | 1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol | OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 | 5,572 | 1.32 | 1BBB+
| InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 | null | R47| | training | null | 1 | 2,208 |
1,039 | nor-1-chlorpromazine | 3-(1-chlorophenothiazin-10-yl)-n-methylpropan-1-amine | CNCCCN1c2ccccc2Sc2cccc(Cl)c21 | 154,294,793 | 1.37 | 1BBB+
| InChI=1S/C16H17ClN2S/c1-18-10-5-11-19-13-7-2-3-8-14(13)20-15-9-4-6-12(17)16(15)19/h2-4,6-9,18H,5,10-11H2,1H3 | null | R18|R26|R27| | training | null | 1 | 2,208 |
1,044 | bromperidol | 4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one | O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1 | 2,448 | 1.38 | 1BBB+
| InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 | null | R2|R2|R8|R18|R20|R21|R25|R26|R27|R27|R27|R36|R39|R43|R44|R47|R4| | training | null | 1 | 2,208 |
1,045 | bromperidol | null | O=C(CCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1 | null | 1.38 | 1BBB+
| InChI=1S/C20H21BrFNO2/c21-17-5-3-16(4-6-17)20(25)10-13-23(14-11-20)12-9-19(24)15-1-7-18(22)8-2-15/h1-8,25H,9-14H2 | null | R12|R35|R40| | training | null | 1 | 2,208 |
1,046 | 1225-64-5 | 3-(2-chlorophenothiazin-10-yl)-n-methylpropan-1-amine | CNCCCN1c2ccccc2Sc2ccc(Cl)cc21 | 62,875 | 1.4 | 1BBB+
| InChI=1S/C16H17ClN2S/c1-18-9-4-10-19-13-5-2-3-6-15(13)20-16-8-7-12(17)11-14(16)19/h2-3,5-8,11,18H,4,9-10H2,1H3 | null | R18|R26|R27|R4|R11|R12|R20|R25|R35|R36|R39|R43|R46|R47|R40|R2|R2|R27|R8|R21|R27|R5| | training | null | 1 | 2,208 |
1,047 | 117-89-5 | 10-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(trifluoromethyl)phenothiazine | CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 5,566 | 1.4 | 1BBB+
| InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3 | null | R4|R5|R50|R40|R2|R2|R8|R27|R21|R27|R11|R12|R17|R18|R25|R26|R27|R35|R36|R43|R47|R49|R49| | training | null | 1 | 2,208 |
1,048 | bupropion (zyban) | 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one | CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 | 444 | 1.4 | 1BBB+
| InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 | null | R2|R2|R4|R8|R21|R25|R27|R27|R43|R46|R47|R40| | training | null | 1 | 2,208 |
1,049 | chembl4248308 | 10-[3-(4-methylpiperidin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine | CC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 21,440,942 | 1.44 | 1BBB+
| InChI=1S/C22H25F3N2S/c1-16-9-13-26(14-10-16)11-4-12-27-18-5-2-3-6-20(18)28-21-8-7-17(15-19(21)27)22(23,24)25/h2-3,5-8,15-16H,4,9-14H2,1H3 | null | R48|R2|R2|R8|R27| | training | null | 1 | 2,208 |
1,050 | trifluopromazine | n,n-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine | CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 | 5,568 | 1.44 | 1BBB+
| InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3 | null | R21|R25|R27|R43|R47|R2|R2|R8|R27|R40| | training | null | 1 | 2,208 |
1,051 | - | null | CN1CCN(CCCN2c3ccccc3Sc3cccc(C(F)(F)F)c32)CC1 | null | 1.44 | 1BBB+
| InChI=1S/C21H24F3N3S/c1-25-12-14-26(15-13-25)10-5-11-27-17-7-2-3-8-18(17)28-19-9-4-6-16(20(19)27)21(22,23)24/h2-4,6-9H,5,10-15H2,1H3 | null | R3|R38|R41|R2|R2|R8|R27| | training | null | 1 | 2,208 |
1,052 | chembl476108 | 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one | O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | 11,653,679 | 1.48 | 1BBB+
| InChI=1S/C21H24ClFN2O/c22-18-6-10-20(11-7-18)25-14-2-13-24(15-16-25)12-1-3-21(26)17-4-8-19(23)9-5-17/h4-11H,1-3,12-16H2 | null | R47| | training | null | 1 | 2,208 |
1,053 | fluphenazine | 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 3,372 | 1.5 | 1BBB+
| InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2 | null | R5|R2|R2|R8|R11|R12|R18|R21|R25|R26|R27|R27|R27|R35|R36|R39|R42|R43|R44|R47|R50|R40|R4| | training | null | 1 | 2,208 |
1,054 | chlorpheniramine | 3-(4-chlorophenyl)-n,n-dimethyl-3-pyridin-2-ylpropan-1-amine | CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 | 2,725 | 1.53 | 1BBB+
| InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 | null | R47| | training | null | 1 | 2,208 |
1,057 | chebi: 568657 | 1-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine | FC(F)(F)c1ccc(N2CCNCC2)nc1Cl | 9,796,408 | 1.64 | 1BBB+
| InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2 | null | R2|R2|R8|R18|R21|R25|R26|R27|R27|R27|R36|R43|R47|R49|R4|R40| | training | null | 1 | 2,208 |
1,062 | carfimate | 1-phenylprop-2-ynyl carbamate | C#CC(OC(N)=O)c1ccccc1 | 19,111 | null | 1BBB+
| InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,065 | clorgiline | 3-(2,4-dichlorophenoxy)-n-methyl-n-prop-2-ynylpropan-1-amine | C#CCN(C)CCCOc1ccc(Cl)cc1Cl | 4,380 | null | 1BBB+
| InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,066 | pargyline | n-benzyl-n-methylprop-2-yn-1-amine | C#CCN(C)Cc1ccccc1 | 4,688 | null | 1BBB+
| InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,067 | pinazepam | 7-chloro-5-phenyl-1-prop-2-ynyl-3h-1,4-benzodiazepin-2-one | C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 | 40,391 | null | 1BBB+
| InChI=1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,073 | fursultiamine | n-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(e)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide | C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N | 3,002,119 | null | 1BBB+
| InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+ | -1 | R1|R6|R27|R30| | training | null | 1 | 2,208 |
1,074 | bisbentiamine | [(e)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(e)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate | C/C(=C(/CCOC(=O)c1ccccc1)SS/C(CCOC(=O)c1ccccc1)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N | 3,034,022 | null | 1BBB+
| InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+ | -1 | R1|R13|R6|R24|R27|R30| | training | null | 1 | 2,208 |
1,075 | bentiamine | [(z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate | C/C(=C(\CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N | 3,036,235 | null | 1BBB+
| InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18- | -1 | R1|R13|R6|R27|R30| | training | null | 1 | 2,208 |
1,076 | benfotiamine | s-[(z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate | C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N | 3,032,771 | null | 1BBB+
| InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13- | -1 | R1|R13|R6|R27|R30| | training | null | 1 | 2,208 |
1,077 | spirilene | 8-[(z)-4-(4-fluorophenyl)pent-3-enyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | C/C(=C/CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1 | 6,436,870 | null | 1BBB+
| InChI=1S/C24H28FN3O/c1-19(20-9-11-21(25)12-10-20)6-5-15-27-16-13-24(14-17-27)23(29)26-18-28(24)22-7-3-2-4-8-22/h2-4,6-12H,5,13-18H2,1H3,(H,26,29)/b19-6- | -1 | R1|R13|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,078 | cycotiamine | n-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(1e)-1-(2-oxo-1,3-oxathian-4-ylidene)ethyl]formamide | C/C(=C1/CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N | 3,034,024 | null | 1BBB+
| InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8+ | -1 | R1|R13|R24|R27|R30| | training | null | 1 | 2,208 |
1,087 | dinazafone | n-(2-benzoyl-4-chlorophenyl)-n-methyl-2-(2-methylprop-2-enylamino)acetamide | C=C(C)CNCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1 | 68,903 | null | 1BBB+
| InChI=1S/C20H21ClN2O2/c1-14(2)12-22-13-19(24)23(3)18-10-9-16(21)11-17(18)20(25)15-7-5-4-6-8-15/h4-11,22H,1,12-13H2,2-3H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,089 | etacrynicacid | 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid | C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | 3,278 | null | 0BBB-
| InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) | -1 | R1|R13|R19|R28|R9|R14|R23|R24|R27|R27|R30|R36| | training | null | 1 | 2,208 |
1,098 | enprazepine | n,n-dimethyl-3-(11-methylidene-6h-benzo[c][1]benzazepin-5-yl)propan-1-amine | C=C1c2ccccc2CN(CCCN(C)C)c2ccccc21 | 208,922 | null | 1BBB+
| InChI=1S/C20H24N2/c1-16-18-10-5-4-9-17(18)15-22(14-8-13-21(2)3)20-12-7-6-11-19(16)20/h4-7,9-12H,1,8,13-15H2,2-3H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,099 | vigabatrin | 4-aminohex-5-enoic acid | C=CC(N)CCC(=O)O | 5,665 | null | 1BBB+
| InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) | -1 | R1|R7|R19|R6|R14|R23|R27|R27|R29|R30|R37| | training | null | 1 | 2,208 |
1,100 | vinylbital | 5-ethenyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione | C=CC1(C(C)CCC)C(=O)NC(=O)NC1=O | 72,135 | null | 1BBB+
| InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,105 | valdetamide | 2,2-diethylpent-4-enamide | C=CCC(CC)(CC)C(N)=O | 68,845 | null | 1BBB+
| InChI=1S/C9H17NO/c1-4-7-9(5-2,6-3)8(10)11/h4H,1,5-7H2,2-3H3,(H2,10,11) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,106 | aletamine (alfetamine) | 1-phenylpent-4-en-2-amine | C=CCC(N)Cc1ccccc1 | 20,254 | null | 1BBB+
| InChI=1S/C11H15N/c1-2-6-11(12)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9,12H2 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,107 | aprobarbital | 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione | C=CCC1(C(C)C)C(=O)NC(=O)NC1=O | 6,464 | null | 1BBB+
| InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,108 | talbutal | 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione | C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O | 8,275 | null | 1BBB+
| InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16) | -1 | R1|R13|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,109 | thiamylal | 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione | C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O | 3,032,285 | null | 1BBB+
| InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,111 | brallobarbital | 5-(2-bromoprop-2-enyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione | C=CCC1(CC(=C)Br)C(=O)NC(=O)NC1=O | 68,416 | null | 1BBB+
| InChI=1S/C10H11BrN2O3/c1-3-4-10(5-6(2)11)7(14)12-9(16)13-8(10)15/h3H,1-2,4-5H2,(H2,12,13,14,15,16) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,112 | nealbarbital | 5-(2,2-dimethylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione | C=CCC1(CC(C)(C)C)C(=O)NC(=O)NC1=O | 521,716 | null | 1BBB+
| InChI=1S/C12H18N2O3/c1-5-6-12(7-11(2,3)4)8(15)13-10(17)14-9(12)16/h5H,1,6-7H2,2-4H3,(H2,13,14,15,16,17) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,113 | butalbital | 5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione | C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O | 2,481 | null | 1BBB+
| InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16) | -1 | R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,114 | proxibarbal | 5-(2-hydroxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione | C=CCC1(CC(C)O)C(=O)NC(=O)NC1=O | 17,336 | null | 1BBB+
| InChI=1S/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,119 | alpiropride | 4-amino-2-methoxy-5-(methylsulfamoyl)-n-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide | C=CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC | 71,253 | null | 1BBB+
| InChI=1S/C17H26N4O4S/c1-4-7-21-8-5-6-12(21)11-20-17(22)13-9-16(26(23,24)19-2)14(18)10-15(13)25-3/h4,9-10,12,19H,1,5-8,11,18H2,2-3H3,(H,20,22) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,120 | veralipride | 2,3-dimethoxy-n-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-5-sulfamoylbenzamide | C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC | 47,979 | null | 1BBB+
| InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,124 | uldazepam | 7-chloro-5-(2-chlorophenyl)-n-prop-2-enoxy-3h-1,4-benzodiazepin-2-amine | C=CCONC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1 | 34,274 | null | 1BBB+
| InChI=1S/C18H15Cl2N3O/c1-2-9-24-23-17-11-21-18(13-5-3-4-6-15(13)20)14-10-12(19)7-8-16(14)22-17/h2-8,10H,1,9,11H2,(H,22,23) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,147 | aceperone | n-[[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-phenylpiperidin-4-yl]methyl]acetamide | CC(=O)NCC1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 | 13,122 | null | 1BBB+
| InChI=1S/C24H29FN2O2/c1-19(28)26-18-24(21-6-3-2-4-7-21)13-16-27(17-14-24)15-5-8-23(29)20-9-11-22(25)12-10-20/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,26,28) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,148 | acaprazine | n-[3-[4-(2,5-dichlorophenyl)piperazin-1-yl]propyl]acetamide | CC(=O)NCCCN1CCN(c2cc(Cl)ccc2Cl)CC1 | 176,864 | null | 1BBB+
| InChI=1S/C15H21Cl2N3O/c1-12(21)18-5-2-6-19-7-9-20(10-8-19)15-11-13(16)3-4-14(15)17/h3-4,11H,2,5-10H2,1H3,(H,18,21) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,151 | diphoxazide | n'-acetyl-3-hydroxy-3,3-diphenylpropanehydrazide | CC(=O)NNC(=O)CC(O)(c1ccccc1)c1ccccc1 | 160,415 | null | 1BBB+
| InChI=1S/C17H18N2O3/c1-13(20)18-19-16(21)12-17(22,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,22H,12H2,1H3,(H,18,20)(H,19,21) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,153 | pidolacetamol | (4-acetamidophenyl) (2s)-5-oxopyrrolidine-2-carboxylate | CC(=O)Nc1ccc(OC(=O)[C@@H]2CCC(=O)N2)cc1 | 65,920 | null | 1BBB+
| InChI=1S/C13H14N2O4/c1-8(16)14-9-2-4-10(5-3-9)19-13(18)11-6-7-12(17)15-11/h2-5,11H,6-7H2,1H3,(H,14,16)(H,15,17)/t11-/m0/s1 | -1 | R1|R13|R6|R24|R27|R30| | training | null | 1 | 2,208 |
1,154 | acetaminosalol | (4-acetamidophenyl) 2-hydroxybenzoate | CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1 | 1,984 | null | 1BBB+
| InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,155 | butacetin | n-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetamide | CC(=O)Nc1ccc(OC(C)(C)C)cc1 | 16,426 | null | 1BBB+
| InChI=1S/C12H17NO2/c1-9(14)13-10-5-7-11(8-6-10)15-12(2,3)4/h5-8H,1-4H3,(H,13,14) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,156 | metacetamol | n-(3-hydroxyphenyl)acetamide | CC(=O)Nc1cccc(O)c1 | 12,124 | null | 1BBB+
| InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,157 | levofacetoperane | [phenyl(piperidin-2-yl)methyl] acetate | CC(=O)OC(c1ccccc1)C1CCCCN1 | 558,526 | null | 1BBB+
| InChI=1S/C14H19NO2/c1-11(16)17-14(12-7-3-2-4-8-12)13-9-5-6-10-15-13/h2-4,7-8,13-15H,5-6,9-10H2,1H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,162 | acefurtiamine | [(e)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-(furan-2-carbonylsulfanyl)pent-3-enyl] 2-acetyloxyacetate | CC(=O)OCC(=O)OCC/C(SC(=O)c1ccco1)=C(/C)N(C=O)Cc1cnc(C)nc1N | 3,037,171 | null | 1BBB+
| InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+ | -1 | R1|R13|R6|R24|R27|R30| | training | null | 1 | 2,208 |
1,185 | diacetylthiamine | [(e)-3-acetylsulfanyl-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]pent-3-enyl] acetate | CC(=O)OCC/C(SC(C)=O)=C(/C)N(C=O)Cc1cnc(C)nc1N | 5,748,361 | null | 1BBB+
| InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+ | -1 | R1|R13|R24|R27|R30| | training | null | 1 | 2,208 |
1,195 | thiopropazate | 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate | CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | 6,762 | null | 1BBB+
| InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3 | -1 | R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,215 | cetophenicol/cetofenicol | n-[1-(4-acetylphenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide | CC(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1 | 312,234 | null | 1BBB+
| InChI=1S/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20) | -1 | R1|R19|R27|R27|R30| | training | null | 1 | 2,208 |
1,216 | aceprometazine | 1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone | CC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2 | 26,035 | null | 1BBB+
| InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,217 | acepromazine | 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone | CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2 | 6,077 | null | 1BBB+
| InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,218 | piperacetazine | 1-[10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]phenothiazin-2-yl]ethanone | CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 | 19,675 | null | 1BBB+
| InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3 | -1 | R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,219 | acetophenazine | 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone | CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 | 17,676 | null | 1BBB+
| InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3 | -1 | R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,220 | metamfepramone | 2-(dimethylamino)-1-phenylpropan-1-one | CC(C(=O)c1ccccc1)N(C)C | 71,872 | null | 1BBB+
| InChI=1S/C11H15NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9H,1-3H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,221 | clomipramine | 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid | CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 | 65,820 | null | 0BBB-
| InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) | -1 | R1|R7|R13|R19|R28|R9|R24|R27|R27|R29|R30|R36| | training | null | 1 | 2,208 |
1,222 | pivagabine | 4-(2,2-dimethylpropanoylamino)butanoic acid | CC(C)(C)C(=O)NCCCC(=O)O | 68,888 | null | 1BBB+
| InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,223 | pivoxazepam | (7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2,2-dimethylpropanoate | CC(C)(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O | 68,722 | null | 1BBB+
| InChI=1S/C20H19ClN2O3/c1-20(2,3)19(25)26-18-17(24)22-15-10-9-13(21)11-14(15)16(23-18)12-7-5-4-6-8-12/h4-11,18H,1-3H3,(H,22,24) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,227 | stiripentol | (e)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol | CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2 | 5,311,454 | null | 1BBB+
| InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+ | -1 | R1|R7|R6|R14|R23|R27|R29|R30| | training | null | 1 | 2,208 |
1,230 | carbuterol | [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea | CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1 | 36,976 | null | 0BBB-
| InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,231 | flerobuterol | 2-(tert-butylamino)-1-(2-fluorophenyl)ethanol | CC(C)(C)NCC(O)c1ccccc1F | 71,254 | null | 1BBB+
| InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,233 | efavirenz | 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one | CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 | 3,191 | null | 0BBB-
| InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 | -1 | R1|R7|R13|R19|R28|R9|R14|R24|R27|R27|R29|R30|R36| | training | null | 1 | 2,208 |
1,234 | terfenadine | 1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol | CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | 5,405 | null | 0BBB-
| InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 | -1 | R1|R7|R19|R19|R28|R6|R6|R27|R27|R29|R30|R34|R36| | training | null | 1 | 2,208 |
1,235 | buclizine | 1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenylmethyl]piperazine | CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 | 6,729 | null | 1BBB+
| InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,236 | hopantenic acid | 4-[[(2r)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid | CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)O | 28,281 | null | 1BBB+
| InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1 | -1 | R1|R24|R27|R30| | training | null | 1 | 2,208 |
1,241 | clofibric acid | 2-(4-chlorophenoxy)-2-methylpropanoic acid | CC(C)(Oc1ccc(Cl)cc1)C(=O)O | 2,797 | null | 0BBB-
| InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) | -1 | R1|R7|R13|R27|R29|R30| | training | null | 1 | 2,208 |
1,247 | bromisoval | 2-bromo-n-carbamoyl-3-methylbutanamide | CC(C)C(Br)C(=O)NC(N)=O | 2,447 | null | 1BBB+
| InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,259 | pregabalin | (3s)-3-(aminomethyl)-5-methylhexanoic acid | CC(C)C[C@H](CN)CC(=O)O | 5,486,971 | null | 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)/t7-/m0/s1 | -1 | R1|R6|R24|R27|R30|R37| | training | null | 1 | 2,208 |
1,260 | pramiracetam | n-[2-[di(propan-2-yl)amino]ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide | CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C | 51,712 | null | 1BBB+
| InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,264 | carperone | [1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] n-propan-2-ylcarbamate | CC(C)NC(=O)OC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 | 30,429 | null | 1BBB+
| InChI=1S/C19H27FN2O3/c1-14(2)21-19(24)25-17-9-12-22(13-10-17)11-3-4-18(23)15-5-7-16(20)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,24) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,265 | isoproterenol hydrochloride | 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol | CC(C)NCC(O)c1ccc(O)c(O)c1 | 3,779 | null | 0BBB-
| InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3 | -1 | R1|R14|R27|R30| | training | null | 1 | 2,208 |
1,266 | iproclozide | 2-(4-chlorophenoxy)-n'-propan-2-ylacetohydrazide | CC(C)NNC(=O)COc1ccc(Cl)cc1 | 19,063 | null | 1BBB+
| InChI=1S/C11H15ClN2O2/c1-8(2)13-14-11(15)7-16-10-5-3-9(12)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,14,15) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,267 | iproniazid | n'-propan-2-ylpyridine-4-carbohydrazide | CC(C)NNC(=O)c1ccncc1 | 3,748 | null | 1BBB+
| InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) | -1 | R1|R13|R19|R6|R24|R26|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,270 | doxorubicin | n-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1h-indol-5-yl]methanesulfonamide | CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 | 5,625 | null | 0BBB-
| InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 | -1 | R1|R13|R19|R28|R9|R14|R15|R23|R24|R27|R27|R30|R36| | training | null | 1 | 2,208 |
1,272 | mazapertine succinate | butanedioic acid;piperidin-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone | CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1 | 60,820 | null | 1BBB+
| InChI=1S/C26H35N3O2/c1-21(2)31-25-12-5-4-11-24(25)28-17-15-27(16-18-28)20-22-9-8-10-23(19-22)26(30)29-13-6-3-7-14-29/h4-5,8-12,19,21H,3,6-7,13-18,20H2,1-2H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
1,276 | enkephalin | (2s)-2-[[(2s)-2-[[2-[[(2r)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide | CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O | 133,134 | null | 0BBB-
| InChI=1S/C28H38N6O6/c1-16(2)24(25(30)37)34-28(40)22(14-18-7-5-4-6-8-18)33-23(36)15-31-26(38)17(3)32-27(39)21(29)13-19-9-11-20(35)12-10-19/h4-12,16-17,21-22,24,35H,13-15,29H2,1-3H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)/t17-,21+,22+,24+/m1/s1 | -1 | R1|R27|R30| | training | null | 1 | 2,208 |
1,277 | propantheline | methyl-di(propan-2-yl)-[2-(9h-xanthene-9-carbonyloxy)ethyl]azanium;bromide | CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C | 4,934 | null | 0BBB-
| InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1 | -1 | R1|R13|R9|R23|R27|R27|R30|R36| | training | null | 1 | 2,208 |
1,278 | skb-f | (8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate;bromide | CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 | 3,746 | null | 0BBB-
| InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1 | -1 | R1|R13|R28|R27|R30|R36| | training | null | 1 | 2,208 |
1,284 | alozafone | n-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-[1-cyanopropan-2-yl(methyl)amino]-n-methylacetamide | CC(CC#N)N(C)CC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1F | 172,288 | null | 1BBB+
| InChI=1S/C21H21ClFN3O2/c1-14(10-11-24)25(2)13-20(27)26(3)19-9-8-15(22)12-17(19)21(28)16-6-4-5-7-18(16)23/h4-9,12,14H,10,13H2,1-3H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,286 | butriptyline | n,n,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine | CC(CC1c2ccccc2CCc2ccccc21)CN(C)C | 21,772 | null | 1BBB+
| InChI=1S/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3 | -1 | R1|R13|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,287 | niaprazine | n-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]pyridine-3-carboxamide | CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cccnc1 | 71,919 | null | 1BBB+
| InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,288 | nylidrin | 4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol | CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 | 4,567 | null | 0BBB-
| InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3 | -1 | R1|R14|R27|R30| | training | null | 1 | 2,208 |
1,289 | oxomemazine | 3-(5,5-dioxophenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine | CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21 | 19,396 | null | 1BBB+
| InChI=1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,290 | cyamemazine | 10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile | CC(CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21 | 62,865 | null | 1BBB+
| InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,291 | trifluomeprazine | n,n,2-trimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine | CC(CN(C)C)CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 | 72,136 | null | 1BBB+
| InChI=1S/C19H21F3N2S/c1-13(11-23(2)3)12-24-15-6-4-5-7-17(15)25-18-9-8-14(10-16(18)24)19(20,21)22/h4-10,13H,11-12H2,1-3H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,292 | alimemazine | n,n,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine | CC(CN(C)C)CN1c2ccccc2Sc2ccccc21 | 5,574 | null | 1BBB+
| InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3 | -1 | R1|R19|R6|R14|R23|R26|R27|R27|R30| | training | null | 1 | 2,208 |
1,293 | mecloxamine | 2-[1-(4-chlorophenyl)-1-phenylethoxy]-n,n-dimethylpropan-1-amine | CC(CN(C)C)OC(C)(c1ccccc1)c1ccc(Cl)cc1 | 3,045,406 | null | 0BBB-
| InChI=1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,294 | propizepine | 6-[2-(dimethylamino)propyl]-11h-pyrido[3,2-c][1,5]benzodiazepin-5-one | CC(CN1C(=O)c2cccnc2Nc2ccccc21)N(C)C | 112,029 | null | 1BBB+
| InChI=1S/C17H20N4O/c1-12(20(2)3)11-21-15-9-5-4-8-14(15)19-16-13(17(21)22)7-6-10-18-16/h4-10,12H,11H2,1-3H3,(H,18,19) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
1,295 | dixyrazine | 2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol | CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21 | 17,182 | null | 1BBB+
| InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3 | -1 | R1|R27|R30| | training | null | 1 | 2,208 |
1,298 | phenoxybenzamine | n-benzyl-n-(2-chloroethyl)-1-phenoxypropan-2-amine | CC(COc1ccccc1)N(CCCl)Cc1ccccc1 | 4,768 | null | 0BBB-
| InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3 | -1 | R1|R14|R23|R27|R30| | training | null | 1 | 2,208 |