B3DB_classification_index
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B3DB_classification_7608 | desflurane | (2r)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane | FC(F)O[C@H](F)C(F)(F)F | 11,877,135 | null | 1BBB+
| InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1 | null | R27|R30| | training | null | 203 | 9 |
B3DB_classification_630 | 2-(5,6-dichloroindazol-1-yl)ethanamine | 2-(5,6-dichloroindazol-1-yl)ethanamine | NCCn1ncc2cc(Cl)c(Cl)cc21 | 44,214,615 | 0.11 | 1BBB+
| InChI=1S/C9H9Cl2N3/c10-7-3-6-5-13-14(2-1-12)9(6)4-8(7)11/h3-5H,1-2,12H2 | null | R2|R2|R8|R27|R43|R47|R48| | training | null | 204 | 1 |
B3DB_classification_634 | s111 | (e)-1-fluoro-2-[(e)-2-fluoroethenoxy]ethene | F/C=C/O/C=C/F | 87,737,353 | 0.13 | 1BBB+
| InChI=1S/C4H4F2O/c5-1-3-7-4-2-6/h1-4H/b3-1+,4-2+ | null | R2|R2|R25|R27|R46|R47| | training | null | 205 | 3 |
B3DB_classification_635 | null | null | F/C=C\O/C=C/F | null | 0.13 | 1BBB+
| InChI=1S/C4H4F2O/c5-1-3-7-4-2-6/h1-4H/b3-1-,4-2+ | null | R48| | training | null | 205 | 3 |
B3DB_classification_636 | fluorovinyl ether | 1-fluoro-2-(2-fluoroethenoxy)ethene | FC=COC=CF | 57,162,790 | 0.13 | 1BBB+
| InChI=1S/C4H4F2O/c5-1-3-7-4-2-6/h1-4H | null | R8| | training | null | 205 | 3 |
B3DB_classification_647 | 7-k08 | null | O=C1CCCN1CCCCN1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1 | null | 0.16 | 1BBB+
| InChI=1S/C18H24ClF3N4O/c19-15-12-14(18(20,21)22)13-16(23-15)25-10-8-24(9-11-25)5-1-2-6-26-7-3-4-17(26)27/h12-13H,1-11H2 | null | R43| | training | null | 206 | 4 |
B3DB_classification_648 | org13011 | 1-[4-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]butyl]pyrrolidin-2-one | O=C1CCCN1CCCCN1CCN(c2cc(C(F)(F)F)ccn2)CC1 | 9,907,401 | 0.16 | 1BBB+
| InChI=1S/C18H25F3N4O/c19-18(20,21)15-5-6-22-16(14-15)24-12-10-23(11-13-24)7-1-2-8-25-9-3-4-17(25)26/h5-6,14H,1-4,7-13H2 | null | R2|R2|R3|R8|R18|R21|R25|R26|R27|R27|R27|R36|R38|R41|R43|R46|R47|R49|R4|R40| | training | null | 206 | 4 |
B3DB_classification_712 | 364079-69-6 | 2-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propylsulfanyl]-1h-pyrimidin-6-one | CC(C)(C)c1nc(N2CCN(CCCSc3nccc(=O)[nH]3)CC2)cc(C(F)(F)F)n1 | 9,916,104 | 0.3 | 1BBB+
| InChI=1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30) | null | R25|R47|R4|R2|R2|R8|R27|R40| | training | null | 206 | 4 |
B3DB_classification_851 | chembl382773 | 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one | Cc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)c1 | 15,949,564 | 0.57 | 1BBB+
| InChI=1S/C23H32F3N5O/c1-17-7-10-31(20(32)15-17)9-6-5-8-29-11-13-30(14-12-29)19-16-18(23(24,25)26)27-21(28-19)22(2,3)4/h7,10,15-16H,5-6,8-9,11-14H2,1-4H3 | null | R18|R26|R27| | training | null | 206 | 4 |
B3DB_classification_650 | 4-chlorobenzotrifluoride | 1-chloro-4-(trifluoromethyl)benzene | FC(F)(F)c1ccc(Cl)cc1 | 7,394 | 0.17 | 1BBB+
| InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H | null | R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47| | training | null | 207 | 7 |
B3DB_classification_1237 | phenaglycodol | 2-(4-chlorophenyl)-3-methylbutane-2,3-diol | CC(C)(O)C(C)(O)c1ccc(Cl)cc1 | 6,617 | null | 1BBB+
| InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-4-6-9(12)7-5-8/h4-7,13-14H,1-3H3 | -1 | R1|R13|R19|R6|R27|R27|R30| | training | null | 207 | 7 |
B3DB_classification_1238 | metaglycodol | 2-(3-chlorophenyl)-3-methylbutane-2,3-diol | CC(C)(O)C(C)(O)c1cccc(Cl)c1 | 26,369 | null | 1BBB+
| InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-5-4-6-9(12)7-8/h4-7,13-14H,1-3H3 | -1 | R1|R13|R19|R6|R27|R27|R30| | training | null | 207 | 7 |
B3DB_classification_1239 | fenpentadiol | 2-(4-chlorophenyl)-4-methylpentane-2,4-diol | CC(C)(O)CC(C)(O)c1ccc(Cl)cc1 | 85,896 | null | 1BBB+
| InChI=1S/C12H17ClO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3 | -1 | R1|R13|R19|R6|R27|R27|R30| | training | null | 207 | 7 |
B3DB_classification_6084 | unii-n3o8l7r66h | (2r)-2-(4-chlorophenyl)-4-methylpentane-2,4-diol | CC(C)(O)C[C@@](C)(O)c1ccc(Cl)cc1 | 76,959,379 | null | 1BBB+
| InChI=1S/C12H17ClO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3/t12-/m1/s1 | null | R24|R27|R30| | training | null | 207 | 7 |
B3DB_classification_6085 | zinc2041240 | (2s)-2-(4-chlorophenyl)-3-methylbutane-2,3-diol | CC(C)(O)[C@@](C)(O)c1ccc(Cl)cc1 | 76,964,004 | null | 1BBB+
| InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-4-6-9(12)7-5-8/h4-7,13-14H,1-3H3/t11-/m0/s1 | null | R24|R27|R30| | training | null | 207 | 7 |
B3DB_classification_6086 | metaglycodol | (2s)-2-(3-chlorophenyl)-3-methylbutane-2,3-diol | CC(C)(O)[C@@](C)(O)c1cccc(Cl)c1 | 76,966,954 | null | 1BBB+
| InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-5-4-6-9(12)7-8/h4-7,13-14H,1-3H3/t11-/m0/s1 | null | R24|R27|R30| | training | null | 207 | 7 |
B3DB_classification_653 | gw406381 | 2-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine | CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1 | 9,832,687 | 0.18 | 1BBB+
| InChI=1S/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3 | null | R18|R26|R27| | training | null | 208 | 1 |
B3DB_classification_655 | repinotan | null | O=C1c2ccccc2S(=O)(=O)N1CCCCN[C@H]1CCc2ccccc2O1 | null | 0.18 | 1BBB+
| InChI=1S/C20H22N2O4S/c23-20-16-8-2-4-10-18(16)27(24,25)22(20)14-6-5-13-21-19-12-11-15-7-1-3-9-17(15)26-19/h1-4,7-10,19,21H,5-6,11-14H2/t19-/m1/s1 | null | R18|R26|R27| | training | null | 209 | 24 |
B3DB_classification_821 | buspirone | 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione | O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 | 2,477 | 0.5 | 1BBB+
| InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 | null | R18|R26|R27|R40|R12|R25|R35|R39|R47|R50|R21|R27|R43|R2|R2|R8|R27|R5| | training | null | 209 | 24 |
B3DB_classification_1324 | gepirone | 4,4-dimethyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydron;chloride | CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1 | 55,191 | null | 1BBB+
| InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 209 | 24 |
B3DB_classification_2249 | lesopitron | 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine | Clc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1 | 60,813 | null | 1BBB+
| InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 209 | 24 |
B3DB_classification_2403 | adatanserin | n-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide | O=C(NCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2 | 130,918 | null | 1BBB+
| InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 209 | 24 |
B3DB_classification_2405 | dopamantine | n-[2-(3,4-dihydroxyphenyl)ethyl]adamantane-1-carboxamide | O=C(NCCc1ccc(O)c(O)c1)C12CC3CC(CC(C3)C1)C2 | 38,361 | null | 1BBB+
| InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 209 | 24 |
B3DB_classification_2435 | tiospirone | 8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione | O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 | 55,752 | null | 1BBB+
| InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 209 | 24 |
B3DB_classification_2468 | ziprasidone | 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one | O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 | 60,854 | null | 1BBB+
| InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) | -1 | R1|R13|R19|R6|R15|R23|R24|R26|R27|R27|R27|R27|R30|R30|R34| | training | null | 209 | 24 |
B3DB_classification_2491 | perospirone | (3ar,7as)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione | O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 | 115,368 | null | 1BBB+
| InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+ | -1 | R1|R6|R24|R27|R27|R30|R30|R37| | training | null | 209 | 24 |
B3DB_classification_2492 | tandospirone | 2-hydroxypropane-1,2,3-tricarboxylic acid;(1r,2s,6r,7s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione | O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 | 91,273 | null | 1BBB+
| InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18- | -1 | R1|R27|R30| | training | null | 209 | 24 |
B3DB_classification_2493 | zalospirone | (1s,2s,6r,7r,8r,11s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione | O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@H]43)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 | 163,925 | null | 1BBB+
| InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19+,20-,21+ | -1 | R1|R27|R30| | training | null | 209 | 24 |
B3DB_classification_2494 | ipsapirone | 1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one | O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 | 56,971 | null | 1BBB+
| InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 209 | 24 |
B3DB_classification_2495 | revospirone | 1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one | O=C1c2ccccc2S(=O)(=O)N1CCCN1CCN(c2ncccn2)CC1 | 72,024 | null | 1BBB+
| InChI=1S/C18H21N5O3S/c24-17-15-5-1-2-6-16(15)27(25,26)23(17)10-4-9-21-11-13-22(14-12-21)18-19-7-3-8-20-18/h1-3,5-8H,4,9-14H2 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 209 | 24 |
B3DB_classification_3737 | null | null | O=C1C2[C@H]3C=C[C@@H]([C@H]4C=C[C@@H]43)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 | null | null | 1BBB+
| InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17-,18-,19-,20-,21?/m0/s1 | -1 | R13| | training | null | 209 | 24 |
B3DB_classification_3771 | (2s,6s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione | (2s,6s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione | O=C1[C@H]2C3CCC(C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 | 138,113,596 | null | 1BBB+
| InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15?,16?,17-,18-/m0/s1 | -1 | R13| | training | null | 209 | 24 |
B3DB_classification_3772 | zinc100029668 | (3as,7as)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione | O=C1[C@H]2CCCC[C@@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 | 98,045,182 | null | 1BBB+
| InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18-/m0/s1 | -1 | R13| | training | null | 209 | 24 |
B3DB_classification_4648 | zalospirone | 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione | O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 | 9,804,072 | null | 1BBB+
| InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2 | -1 | R19|R27| | training | null | 209 | 24 |
B3DB_classification_4649 | sm-9018 (free base) | 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione | O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 | 14,096,625 | null | 1BBB+
| InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2 | -1 | R19|R14|R23|R27| | training | null | 209 | 24 |
B3DB_classification_5001 | schembl247562 | (1r,2r,6s,7s,8r,11s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione | O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@@H]4C=C[C@@H]43)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 | 9,802,195 | null | 1BBB+
| InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18+,19-,20+,21- | null | R6| | training | null | 209 | 24 |
B3DB_classification_5002 | tandospirone | (1r,2r,6s,7s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione | O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 | 5,282,466 | null | 1BBB+
| InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17-,18+ | null | R6|R24| | training | null | 209 | 24 |
B3DB_classification_6763 | schembl17256233 | (1s,2r,6s,7r,8r,11s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione | O=C1[C@@H]2[C@H]3C=C[C@H]([C@@H]4C=C[C@@H]43)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 | 6,918,039 | null | 1BBB+
| InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19+,20+,21- | null | R24| | training | null | 209 | 24 |
B3DB_classification_7689 | zalospirone | null | O=C1[C@@H]2[C@H]3C=C[C@@H]([C@H]4C=C[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 | null | null | 1BBB+
| InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19-,20+,21+/m0/s1 | null | R27|R30| | training | null | 209 | 24 |
B3DB_classification_7690 | tandospirone | (1s,2r,6r,7s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione | O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 | 124,784,899 | null | 1BBB+
| InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16-,17+,18+/m0/s1 | null | R27|R30| | training | null | 209 | 24 |
B3DB_classification_7749 | ziprasidone | 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1h-indol-2-ol | Oc1cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1 | 16,760,212 | null | 1BBB+
| InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11-13,23,27H,5-10H2 | null | R37| | training | null | 209 | 24 |
B3DB_classification_659 | 2-(3'-iodo-4'-aminophenyl)-6-hydroxybenzothiazole | 2-(4-amino-3-iodophenyl)-1,3-benzothiazol-6-ol | Nc1ccc(-c2nc3ccc(O)cc3s2)cc1I | 10,451,635 | 0.2 | 1BBB+
| InChI=1S/C13H9IN2OS/c14-9-5-7(1-3-10(9)15)13-16-11-4-2-8(17)6-12(11)18-13/h1-6,17H,15H2 | null | R45|R36|R21|R25|R27|R43|R46|R47|R2|R2|R8|R27| | training | null | 210 | 1 |
B3DB_classification_662 | methoxyflurane | 2,2-dichloro-1,1-difluoro-1-methoxyethane | COC(F)(F)C(Cl)Cl | 4,116 | 0.2 | 1BBB+
| InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3 | null | R3|R38|R25|R41|R46|R47|R40|R2|R2|R27|R8|R21|R27|R12|R35|R36|R39|R43|R44|R49|R5| | training | null | 211 | 14 |
B3DB_classification_696 | teflurane | 2-bromo-1,1,1,2-tetrafluoroethane | FC(Br)C(F)(F)F | 31,300 | 0.27 | 1BBB+
| InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H | null | R41|R3|R38|R40|R11|R11|R12|R17|R21|R22|R25|R27|R32|R33|R35|R36|R39|R43|R44|R46|R47|R49|R2|R2|R8|R27| | training | null | 211 | 14 |
B3DB_classification_700 | lin_train_55 | 3-bromo-1,1,1,3-tetrafluoropropane | FC(Br)CC(F)(F)F | 23,235,109 | 0.27 | 1BBB+
| InChI=1S/C3H3BrF4/c4-2(5)1-3(6,7)8/h2H,1H2 | null | R12|R21|R25|R27|R46|R47|R2|R2|R8|R27|R40| | training | null | 211 | 14 |
B3DB_classification_701 | zinc40135788 | (2r)-2-bromo-1,1,1,2-tetrafluoroethane | F[C@H](Br)C(F)(F)F | 76,961,009 | 0.27 | 1BBB+
| InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H/t1-/m0/s1 | null | R48| | training | null | 211 | 14 |
B3DB_classification_710 | halothane | 2-bromo-2-chloro-1,1,1-trifluoroethane | FC(F)(F)C(Cl)Br | 3,562 | 0.3 | 1BBB+
| InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H | null | R47|R41|R3|R38|R40|R8|R21|R27|R2|R2|R27|R11|R11|R12|R17|R20|R22|R25|R32|R33|R35|R36|R39|R43|R44|R46|R49|R5| | training | null | 211 | 14 |
B3DB_classification_744 | lin_train_45 | 3-bromo-3-chloro-1,1,1-trifluoropropane | FC(F)(F)CC(Cl)Br | 18,356,503 | 0.35 | 1BBB+
| InChI=1S/C3H3BrClF3/c4-2(5)1-3(6,7)8/h2H,1H2 | null | R2|R2|R8|R27|R40|R12|R21|R25|R27|R43|R46|R47| | training | null | 211 | 14 |
B3DB_classification_746 | 4-bromo-4-chloro-1,1,1- trifluoro-butane | null | FC(F)(F)CCC(Cl)Br | null | 0.35 | 1BBB+
| InChI=1S/C4H5BrClF3/c5-3(6)1-2-4(7,8)9/h3H,1-2H2 | null | R2|R2|R25|R27|R46| | training | null | 211 | 14 |
B3DB_classification_747 | (r)-halothane | (2r)-2-bromo-2-chloro-1,1,1-trifluoroethane | FC(F)(F)[C@H](Cl)Br | 445,258 | 0.35 | 1BBB+
| InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1 | null | R48| | training | null | 211 | 14 |
B3DB_classification_1973 | roflurane | 2-bromo-1,1,2-trifluoro-1-methoxyethane | COC(F)(F)C(F)Br | 12,676 | null | 1BBB+
| InChI=1S/C3H4BrF3O/c1-8-3(6,7)2(4)5/h2H,1H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 211 | 14 |
B3DB_classification_3351 | zinc1481917 | (2s)-2-bromo-1,1,2-trifluoro-1-methoxyethane | COC(F)(F)[C@@H](F)Br | 76,965,044 | null | 1BBB+
| InChI=1S/C3H4BrF3O/c1-8-3(6,7)2(4)5/h2H,1H3/t2-/m1/s1 | -1 | R13|R24|R27|R30| | training | null | 211 | 14 |
B3DB_classification_3651 | zinc100036716 | (3s)-3-bromo-3-chloro-1,1,1-trifluoropropane | FC(F)(F)C[C@@H](Cl)Br | 98,047,001 | null | 1BBB+
| InChI=1S/C3H3BrClF3/c4-2(5)1-3(6,7)8/h2H,1H2/t2-/m1/s1 | -1 | R13| | training | null | 211 | 14 |
B3DB_classification_3652 | (s)-halothane | (2s)-2-bromo-2-chloro-1,1,1-trifluoroethane | FC(F)(F)[C@@H](Cl)Br | 4,369,439 | null | 1BBB+
| InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m1/s1 | -1 | R13|R9|R27|R30| | training | null | 211 | 14 |
B3DB_classification_3658 | teflurane | (2s)-2-bromo-1,1,1,2-tetrafluoroethane | F[C@@H](Br)C(F)(F)F | 76,961,008 | null | 1BBB+
| InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H/t1-/m1/s1 | -1 | R13|R24|R27|R30| | training | null | 211 | 14 |
B3DB_classification_3659 | teflurane | null | F[C@@H](Br)CC(F)(F)F | null | null | 1BBB+
| InChI=1S/C3H3BrF4/c4-2(5)1-3(6,7)8/h2H,1H2/t2-/m1/s1 | -1 | R13|R9|R24| | training | null | 211 | 14 |