B3DB_classification_index
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B3DB_classification_721 | chembl481689 | n-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide | Cc1cc(NC(=O)c2ccc(CN3CCCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C | 24,894,001 | 0.3 | 1BBB+
| InChI=1S/C27H33ClN4O2/c1-19(2)18-34-25-11-10-24(28)15-23(25)17-32-20(3)14-26(30-32)29-27(33)22-8-6-21(7-9-22)16-31-12-4-5-13-31/h6-11,14-15,19H,4-5,12-13,16-18H2,1-3H3,(H,29,30,33) | null | R18|R26|R27| | training | null | 165 | 3 |
B3DB_classification_513 | chembl534947 | n-(2,6-dimethylphenyl)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[1,5-a]pyrazin-8-amine | Cc1cccc(C)c1Nc1ncc(-c2cccc(OCCN3CCCC3)c2)n2cncc12 | 44,422,581 | -0.05 | 1BBB+
| InChI=1S/C26H29N5O/c1-19-7-5-8-20(2)25(19)29-26-24-16-27-18-31(24)23(17-28-26)21-9-6-10-22(15-21)32-14-13-30-11-3-4-12-30/h5-10,15-18H,3-4,11-14H2,1-2H3,(H,28,29) | null | R18|R26|R27| | training | null | 166 | 2 |
B3DB_classification_685 | compound 14b | n-(2,6-dimethylphenyl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[1,5-a]pyrazin-8-amine | Cc1cccc(C)c1Nc1ncc(-c2ccc(OCCN3CCCC3)cc2)n2cncc12 | 16,126,744 | 0.23 | 1BBB+
| InChI=1S/C26H29N5O/c1-19-6-5-7-20(2)25(19)29-26-24-16-27-18-31(24)23(17-28-26)21-8-10-22(11-9-21)32-15-14-30-12-3-4-13-30/h5-11,16-18H,3-4,12-15H2,1-2H3,(H,28,29) | null | R18|R26|R27| | training | null | 166 | 2 |
B3DB_classification_514 | thalidomide | 2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione | O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1 | 5,426 | -0.05 | 1BBB+
| InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17) | null | R18|R26|R27| | training | null | 167 | 7 |
B3DB_classification_2439 | taglutimide(biglumide) | 4-(2,6-dioxopiperidin-3-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione | O=C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)C(=O)N1 | 26,516 | null | 1BBB+
| InChI=1S/C14H16N2O4/c17-9-4-3-8(12(18)15-9)16-13(19)10-6-1-2-7(5-6)11(10)14(16)20/h6-8,10-11H,1-5H2,(H,15,17,18) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 167 | 7 |
B3DB_classification_3746 | null | null | O=C1CC[C@H](N2C(=O)[C@H]3C4CCC(C4)[C@@H]3C2=O)C(=O)N1 | null | null | 1BBB+
| InChI=1S/C14H16N2O4/c17-9-4-3-8(12(18)15-9)16-13(19)10-6-1-2-7(5-6)11(10)14(16)20/h6-8,10-11H,1-5H2,(H,15,17,18)/t6?,7?,8-,10-,11-/m0/s1 | -1 | R13| | training | null | 167 | 7 |
B3DB_classification_3747 | (s)-thalidomide | 2-[(3s)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 92,142 | null | 1BBB+
| InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1 | -1 | R13|R24| | training | null | 167 | 7 |
B3DB_classification_6747 | null | null | O=C1CC[C@H](N2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)C(=O)N1 | null | null | 1BBB+
| InChI=1S/C14H16N2O4/c17-9-4-3-8(12(18)15-9)16-13(19)10-6-1-2-7(5-6)11(10)14(16)20/h6-8,10-11H,1-5H2,(H,15,17,18)/t6-,7+,8-,10+,11-/m0/s1 | null | R24| | training | null | 167 | 7 |
B3DB_classification_7670 | zinc101751021 | (1s,2r,6s,7s)-4-[(3r)-2,6-dioxopiperidin-3-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione | O=C1CC[C@@H](N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)C(=O)N1 | 98,237,742 | null | 1BBB+
| InChI=1S/C14H16N2O4/c17-9-4-3-8(12(18)15-9)16-13(19)10-6-1-2-7(5-6)11(10)14(16)20/h6-8,10-11H,1-5H2,(H,15,17,18)/t6-,7-,8+,10-,11+/m0/s1 | null | R27|R30| | training | null | 167 | 7 |
B3DB_classification_7671 | (r)-thalidomide | 2-[(3r)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 75,792 | null | 1BBB+
| InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m1/s1 | null | R27|R30| | training | null | 167 | 7 |
B3DB_classification_521 | water | oxidane | O | 962 | -0.04 | 1BBB+
| InChI=1S/H2O/h1H2 | null | R3|R21|R27|R38|R41|R40| | training | null | 168 | 1 |
B3DB_classification_523 | pentylenetetrazole (metrazole) | 6,7,8,9-tetrahydro-5h-tetrazolo[1,5-a]azepine | C1CCc2nnnn2CC1 | 5,917 | -0.03 | 1BBB+
| InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2 | null | R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40| | training | null | 169 | 1 |
B3DB_classification_526 | compound-5d | 8-chloro-2-[3-(4-phenylpiperidin-1-yl)propyl]-3h-quinazolin-4-one | O=c1[nH]c(CCCN2CCC(c3ccccc3)CC2)nc2c(Cl)cccc12 | 136,104,476 | -0.03 | 1BBB+
| InChI=1S/C22H24ClN3O/c23-19-9-4-8-18-21(19)24-20(25-22(18)27)10-5-13-26-14-11-17(12-15-26)16-6-2-1-3-7-16/h1-4,6-9,17H,5,10-15H2,(H,24,25,27) | null | R18|R26|R27| | training | null | 170 | 2 |
B3DB_classification_754 | compound-s16d | 8-chloro-2-[3-(4-phenylpiperidin-1-yl)cyclopenten-1-yl]-3h-quinazolin-4-one | O=c1[nH]c(C2=CC(N3CCC(c4ccccc4)CC3)CC2)nc2c(Cl)cccc12 | 135,817,291 | 0.36 | 1BBB+
| InChI=1S/C24H24ClN3O/c25-21-8-4-7-20-22(21)26-23(27-24(20)29)18-9-10-19(15-18)28-13-11-17(12-14-28)16-5-2-1-3-6-16/h1-8,15,17,19H,9-14H2,(H,26,27,29) | null | R18|R26|R27| | training | null | 170 | 2 |
B3DB_classification_528 | 1-chloro-2,2-difluoroethylene | 2-chloro-1,1-difluoroethene | FC(F)=CCl | 9,664 | -0.02 | 1BBB+
| InChI=1S/C2HClF2/c3-1-2(4)5/h1H | null | R2|R2|R3|R8|R21|R25|R27|R27|R38|R41|R46|R47| | training | null | 171 | 2 |
B3DB_classification_709 | trichloroethene | 1,1,2-trichloroethene | ClC=C(Cl)Cl | 6,575 | 0.3 | 1BBB+
| InChI=1S/C2HCl3/c3-1-2(4)5/h1H | null | R3|R38|R41|R47|R40|R5|R21|R27|R8|R2|R2|R27|R12|R17|R18|R22|R25|R26|R27|R32|R33|R35|R36|R39|R44|R44|R46|R48|R49| | training | null | 171 | 2 |
B3DB_classification_531 | sns-032 | n-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide | CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 | 3,025,986 | -0.01 | 1BBB+
| InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22) | null | R18|R26|R27|R2|R2|R20|R25|R27|R46| | training | null | 172 | 1 |
B3DB_classification_532 | 414910-27-3 | 4-(4-acetylpiperazin-1-yl)-n-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-n-methylpiperidine-1-carboxamide | CC(=O)N1CCN(C2CCN(C(=O)N(C)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3C)C2)CC1 | 10,232,719 | -0.01 | 1BBB+
| InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3 | null | R18|R26|R27| | training | null | 173 | 1 |
B3DB_classification_540 | alniditan dihydrochloride | n-(3,4-dihydro-2h-chromen-2-ylmethyl)-n'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine | c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2 | 9,817,881 | -0.01 | 1BBB+
| InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21) | null | R2|R2|R25|R27|R46|R47| | training | null | 174 | 1 |
B3DB_classification_544 | diethylether (ether) | ethoxyethane | CCOCC | 3,283 | 0 | 1BBB+
| InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 | null | R3|R38|R41|R47|R40|R2|R2|R5|R8|R11|R12|R17|R21|R25|R27|R27|R32|R33|R35|R36|R39|R43|R44|R44|R46|R48|R49|R22| | training | null | 175 | 1 |
B3DB_classification_545 | methane | methane | C | 297 | 0 | 1BBB+
| InChI=1S/CH4/h1H4 | null | R5|R3|R21|R27|R38|R41|R40|R2|R2|R11|R12|R18|R22|R25|R26|R27|R32|R33|R35|R39|R44|R46|R48|R49| | training | null | 176 | 1 |
B3DB_classification_546 | 198968-25-1 | 1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-en-1-amine | C=CCC(N)c1ccccc1-c1noc2ccccc12 | 9,861,160 | 0 | 1BBB+
| InChI=1S/C17H16N2O/c1-2-7-15(18)12-8-3-4-9-13(12)17-14-10-5-6-11-16(14)20-19-17/h2-6,8-11,15H,1,7,18H2 | null | R2|R2|R3|R8|R21|R25|R27|R27|R36|R38|R41|R43|R46|R47|R49|R4|R40| | training | null | 177 | 2 |
B3DB_classification_1127 | schembl1588339 | (1s)-1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-en-1-amine | C=CC[C@H](N)c1ccccc1-c1noc2ccccc12 | 9,795,264 | null | 1BBB+
| InChI=1S/C17H16N2O/c1-2-7-15(18)12-8-3-4-9-13(12)17-14-10-5-6-11-16(14)20-19-17/h2-6,8-11,15H,1,7,18H2/t15-/m0/s1 | -1 | R1|R13|R9|R24|R27|R30| | training | null | 177 | 2 |
B3DB_classification_550 | dronabinol | (6ar,10ar)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 | 16,078 | 0 | 1BBB+
| InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 | null | R2|R2|R25|R27|R46| | training | null | 178 | 9 |
B3DB_classification_1088 | resorcinol, 2-p-mentha-1,8-dien-3-yl-5-pentyl-, (-)-(e)- | 2-[(6r)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol | C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O | 26,346 | null | 1BBB+
| InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18?/m0/s1 | -1 | R1|R27|R30| | training | null | 178 | 9 |
B3DB_classification_1522 | nabilone | (6ar,10ar)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6ah-benzo[c]chromen-9-one | CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21 | 5,284,592 | null | 1BBB+
| InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1 | -1 | R1|R6|R27|R30| | training | null | 178 | 9 |
B3DB_classification_2645 | (+)-cannabidiol | 2-[(1s,6s)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol | C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1O | 36,688,143 | null | 1BBB+
| InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m1/s1 | -1 | R13| | training | null | 178 | 9 |
B3DB_classification_3010 | schembl2762240 | (6as,10as)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6ah-benzo[c]chromen-9-one | CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C[C@H]21 | 12,895,761 | null | 1BBB+
| InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m0/s1 | -1 | R13|R24| | training | null | 178 | 9 |
B3DB_classification_3022 | 17766-02-8 | (6as,10as)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(C)=C[C@H]21 | 134,740 | null | 1BBB+
| InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m0/s1 | -1 | R13| | training | null | 178 | 9 |
B3DB_classification_4396 | cesamet | 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6ah-benzo[c]chromen-9-one | CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21 | 39,860 | null | 1BBB+
| InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3 | -1 | R19|R14|R23|R27| | training | null | 178 | 9 |
B3DB_classification_7092 | nabilone | (6as,10ar)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6ah-benzo[c]chromen-9-one | CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C[C@@H]21 | 91,906 | null | 1BBB+
| InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19+/m1/s1 | null | R27|R30| | training | null | 178 | 9 |
B3DB_classification_7770 | dronabinol | 6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol | CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21 | 2,978 | null | 1BBB+
| InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 | null | R14|R14|R23|R37| | training | null | 178 | 9 |
B3DB_classification_556 | 129618-40-2 | 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one | Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 | 4,463 | 0 | 1BBB+
| InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) | null | R2|R2|R3|R4|R5|R8|R11|R12|R17|R21|R25|R27|R27|R35|R36|R38|R40|R41|R43|R47|R48|R49| | training | null | 179 | 1 |
B3DB_classification_557 | null | null | N#Cc1c(COc2ccccn2)nc(N)nc1-c1ccco1 | null | 0 | 1BBB+
| InChI=1S/C15H11N5O2/c16-8-10-11(9-22-13-5-1-2-6-18-13)19-15(17)20-14(10)12-4-3-7-21-12/h1-7H,9H2,(H2,17,19,20) | null | R47| | training | null | 180 | 1 |
B3DB_classification_561 | dipyridamole | 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | 3,108 | 0 | 1BBB+
| InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 | null | R25| | training | null | 181 | 1 |
B3DB_classification_562 | oxirane | oxirane | C1CO1 | 6,354 | 0.01 | 1BBB+
| InChI=1S/C2H4O/c1-2-3-1/h1-2H2 | null | R8|R40|R2|R2|R3|R21|R25|R27|R27|R38|R41|R46|R47| | training | null | 182 | 1 |
B3DB_classification_563 | compound d | 4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-n-[(1s)-1-phenylethyl]pyridin-2-amine | C[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)ccn1)c1ccccc1 | 9,806,182 | 0.01 | 1BBB+
| InChI=1S/C29H30F3N5/c1-19(20-7-4-3-5-8-20)35-25-18-23(13-16-34-25)27-26(22-9-6-10-24(17-22)29(30,31)32)36-28(37(27)2)21-11-14-33-15-12-21/h3-10,13,16-19,21,33H,11-12,14-15H2,1-2H3,(H,34,35)/t19-/m0/s1 | null | R25| | training | null | 183 | 1 |
B3DB_classification_566 | methanol | methanol | CO | 887 | 0.02 | 1BBB+
| InChI=1S/CH4O/c1-2/h2H,1H3 | null | R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47| | training | null | 184 | 1 |
B3DB_classification_568 | nsc382927 | 4,5-bis(2-naphthalen-1-yl-2-oxoethyl)-2-phenyl-1,6a-dihydropyrrolo[2,3-c]pyrazol-3-one | O=C(CC1=NC2NN(c3ccccc3)C(=O)C2=C1CC(=O)c1cccc2ccccc12)c1cccc2ccccc12 | 343,473 | 0.02 | 1BBB+
| InChI=1S/C35H25N3O3/c39-31(27-18-8-12-22-10-4-6-16-25(22)27)20-29-30(21-32(40)28-19-9-13-23-11-5-7-17-26(23)28)36-34-33(29)35(41)38(37-34)24-14-2-1-3-15-24/h1-19,34,37H,20-21H2 | null | R8| | training | null | 185 | 1 |
B3DB_classification_569 | nitrogen | molecular nitrogen | N#N | 947 | 0.03 | 1BBB+
| InChI=1S/N2/c1-2 | null | R40|R11|R12|R21|R22|R27|R32|R33|R44|R48|R49| | training | null | 186 | 1 |
B3DB_classification_570 | argon | argon | [Ar] | 23,968 | 0.03 | 1BBB+
| InChI=1S/Ar | null | R40|R3|R12|R21|R27|R44|R49| | training | null | 187 | 1 |
B3DB_classification_571 | nitrous oxide | nitrous oxide | [N-]=[N+]=O | 948 | 0.03 | 1BBB+
| InChI=1S/N2O/c1-2-3 | null | R2|R2|R8|R27|R40|R3|R11|R21|R27|R38|R41|R44|R48|R49| | training | null | 188 | 1 |
B3DB_classification_573 | nitrous oxide, 99% | null | N#[N+]O | 6,455,345 | 0.03 | 1BBB+
| InChI=1S/N2O/c1-2-3/p+1 | null | R12| | training | null | 189 | 1 |
B3DB_classification_574 | nitrogen | hydrazine | NN | 9,321 | 0.03 | 1BBB+
| InChI=1S/H4N2/c1-2/h1-2H2 | null | R3|R38|R41| | training | null | 190 | 1 |
B3DB_classification_575 | 7440-63-3 | xenon | [Xe] | 23,991 | 0.03 | 1BBB+
| InChI=1S/Xe | null | R12|R44|R49|R21|R27|R40|R3| | training | null | 191 | 1 |
B3DB_classification_588 | paraxanthine | 1,7-dimethyl-5,8-dihydro-3h-purine-2,6-dione | CN1C(=O)NC2=NCN(C)C2C1=O | 72,743,685 | 0.06 | 1BBB+
| InChI=1S/C7H10N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h4H,3H2,1-2H3,(H,8,9,13) | null | R2|R2|R25| | training | null | 192 | 1 |
B3DB_classification_590 | amylene-hydrate (tertiary-amyl alcohol) | 2-methylbutan-2-ol | CCC(C)(C)O | 6,405 | 0.07 | 1BBB+
| InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 | null | R2|R2|R8|R21|R25|R27|R27|R40|R41|R43|R46|R47|R3|R38| | training | null | 193 | 15 |
B3DB_classification_621 | tert-butylalcohol | 2-methylpropan-2-ol | CC(C)(C)O | 6,386 | 0.11 | 1BBB+
| InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 | null | R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47| | training | null | 193 | 15 |
B3DB_classification_649 | tert-amylmethylether | 2-methoxy-2-methylbutane | CCC(C)(C)OC | 61,247 | 0.17 | 1BBB+
| InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3 | null | R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47| | training | null | 193 | 15 |
B3DB_classification_750 | tert-butylmethylether | 2-methoxy-2-methylpropane | COC(C)(C)C | 15,413 | 0.36 | 1BBB+
| InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3 | null | R3|R21|R25|R27|R38|R41|R46|R47|R2|R2|R8|R27|R40| | training | null | 193 | 15 |
B3DB_classification_771 | methylchloroform | 1,1,1-trichloroethane | CC(Cl)(Cl)Cl | 6,278 | 0.4 | 1BBB+
| InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3 | null | R36|R8|R21|R27|R41|R3|R38|R47|R2|R2|R27|R40|R11|R5|R11|R12|R17|R18|R22|R25|R26|R27|R32|R39|R43|R44|R46|R48|R49| | training | null | 193 | 15 |
B3DB_classification_992 | 2,2-dimethylbutane | 2,2-dimethylbutane | CCC(C)(C)C | 6,403 | 1 | 1BBB+
| InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3 | null | R5|R8|R21|R27|R2|R2|R27|R41|R3|R38|R40|R11|R12|R17|R18|R22|R25|R26|R27|R32|R33|R36|R39|R44|R46|R47|R48|R49| | training | null | 193 | 15 |
B3DB_classification_1060 | 3-methyl-1-pentyn-3-ol | 3-methylpent-1-yn-3-ol | C#CC(C)(O)CC | 6,494 | null | 1BBB+
| InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3 | -1 | R1|R13|R19|R6|R27|R30| | training | null | 193 | 15 |
B3DB_classification_1061 | ethchlorvynol | (e)-1-chloro-3-ethylpent-1-en-4-yn-3-ol | C#CC(O)(/C=C/Cl)CC | 5,281,077 | null | 1BBB+
| InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+ | -1 | R1|R13|R6|R14|R23|R27|R30| | training | null | 193 | 15 |
B3DB_classification_2793 | chlorobutanol | 1,1,1-trichloro-2-methylpropan-2-ol | CC(C)(O)C(Cl)(Cl)Cl | 5,977 | null | 1BBB+
| InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3 | -1 | R13|R19|R6|R24|R27|R27|R30| | training | null | 193 | 15 |
B3DB_classification_2794 | 2-methylpropanol | 1,1,1-trifluoro-2-methylpropan-2-ol | CC(C)(O)C(F)(F)F | 68,182 | null | 1BBB+
| InChI=1S/C4H7F3O/c1-3(2,8)4(5,6)7/h8H,1-2H3 | -1 | R13|R19|R27| | training | null | 193 | 15 |
B3DB_classification_4106 | ethchlorvynol | 1-chloro-3-ethylpent-1-en-4-yn-3-ol | C#CC(O)(C=CCl)CC | 3,281 | null | 1BBB+
| InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3 | -1 | R19|R27| | training | null | 193 | 15 |
B3DB_classification_5972 | (+)-methylparafynol | (3s)-3-methylpent-1-yn-3-ol | C#C[C@@](C)(O)CC | 639,841 | null | 1BBB+
| InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3/t6-/m1/s1 | null | R24| | training | null | 193 | 15 |
B3DB_classification_5974 | unii-s4yrd0f99v | (e,3r)-1-chloro-3-ethylpent-1-en-4-yn-3-ol | C#C[C@](O)(/C=C/Cl)CC | 28,125,515 | null | 1BBB+
| InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+/t7-/m1/s1 | null | R24| | training | null | 193 | 15 |
B3DB_classification_6836 | methylpentynol | (3r)-3-methylpent-1-yn-3-ol | C#C[C@](C)(O)CC | 1,384,046 | null | 1BBB+
| InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3/t6-/m0/s1 | null | R27|R30| | training | null | 193 | 15 |
B3DB_classification_6837 | ethchlorvynol | (3r)-1-chloro-3-ethylpent-1-en-4-yn-3-ol | C#C[C@](O)(C=CCl)CC | 57,324,746 | null | 1BBB+
| InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/t7-/m1/s1 | null | R27|R30| | training | null | 193 | 15 |
B3DB_classification_591 | 195055-03-9 | 3-[6-(dimethylamino)-4-methylpyridin-3-yl]-2,5-dimethyl-n,n-dipropylpyrazolo[1,5-a]pyrimidin-7-amine | CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12 | 9,821,250 | 0.07 | 1BBB+
| InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3 | null | R47| | training | null | 194 | 1 |
B3DB_classification_595 | 1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate | (3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl) n-methylcarbamate | CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C | 4,811 | 0.08 | 1BBB+
| InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19) | null | R12|R25|R35|R36|R43|R49|R40|R2|R2|R27|R3|R18|R26|R27|R27|R38|R41|R46|R47| | training | null | 195 | 16 |
B3DB_classification_598 | chembl1243269 | [(3ar,8br)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] n-methylcarbamate | CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C | 6,603,845 | 0.08 | 1BBB+
| InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m1/s1 | null | R48| | training | null | 195 | 16 |
B3DB_classification_612 | eserine | [(3ar,8bs)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] n-methylcarbamate | CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C | 5,983 | 0.1 | 1BBB+
| InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 | null | R44|R8|R11|R11|R17|R21|R42|R5| | training | null | 195 | 16 |
B3DB_classification_989 | phenserine | [(3ar,8bs)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] n-phenylcarbamate | CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12 | 192,706 | 1 | 1BBB+
| InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1 | null | R20|R8|R11|R11|R17|R21|R44|R48| | training | null | 195 | 16 |
B3DB_classification_996 | acmc-20dhn6 | (3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl) n-phenylcarbamate | CN1CCC2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)C12 | 612,745 | 1 | 1BBB+
| InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24) | null | R2|R2|R12|R25|R27|R27|R35|R36|R43|R47|R49|R40| | training | null | 195 | 16 |
B3DB_classification_1533 | eptastigmine | [(3ar,8bs)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] n-heptylcarbamate | CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C | 65,872 | null | 1BBB+
| InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1 | -1 | R1|R6|R24|R27|R27|R30|R30| | training | null | 195 | 16 |
B3DB_classification_1869 | quilostigmine | [(3ar,8bs)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] 3,4-dihydro-1h-isoquinoline-2-carboxylate | CN1CC[C@@]2(C)c3cc(OC(=O)N4CCc5ccccc5C4)ccc3N(C)[C@@H]12 | 132,228 | null | 1BBB+
| InChI=1S/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3/t21-,23+/m1/s1 | -1 | R1|R24|R27|R27|R30|R30| | training | null | 195 | 16 |
B3DB_classification_3014 | null | null | CCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)[C@H]1N2C | null | null | 1BBB+
| InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21?/m0/s1 | -1 | R13| | training | null | 195 | 16 |
B3DB_classification_3212 | null | null | CN1CCC2(C)c3cc(OC(=O)N4CCc5ccccc5C4)ccc3N(C)[C@H]12 | null | null | 1BBB+
| InChI=1S/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3/t21-,23?/m0/s1 | -1 | R13| | training | null | 195 | 16 |
B3DB_classification_3213 | [(3as)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] n-phenylcarbamate | [(3as)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] n-phenylcarbamate | CN1CCC2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@H]12 | 54,180,250 | null | 1BBB+
| InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20?/m0/s1 | -1 | R13| | training | null | 195 | 16 |
B3DB_classification_3272 | [(3as)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] n-methylcarbamate | [(3as)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] n-methylcarbamate | CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)[C@H]1N2C | 54,190,830 | null | 1BBB+
| InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15?/m0/s1 | -1 | R13| | training | null | 195 | 16 |
B3DB_classification_4399 | eptastigmine | (3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl) n-heptylcarbamate | CCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C | 612,747 | null | 1BBB+
| InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25) | -1 | R19|R27| | training | null | 195 | 16 |
B3DB_classification_4465 | schembl8989362 | (3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl) 3,4-dihydro-1h-isoquinoline-2-carboxylate | CN1CCC2(C)c3cc(OC(=O)N4CCc5ccccc5C4)ccc3N(C)C12 | 18,983,470 | null | 1BBB+
| InChI=1S/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3 | -1 | R19|R27| | training | null | 195 | 16 |
B3DB_classification_4845 | schembl8989330 | [(8bs)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] 3,4-dihydro-1h-isoquinoline-2-carboxylate | CN1CC[C@@]2(C)c3cc(OC(=O)N4CCc5ccccc5C4)ccc3N(C)C12 | 9,907,742 | null | 1BBB+
| InChI=1S/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3/t21?,23-/m0/s1 | null | R6| | training | null | 195 | 16 |
B3DB_classification_4858 | (+)-physostigmine | [(3as,8br)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] n-methylcarbamate | CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C | 667,498 | null | 1BBB+
| InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m0/s1 | null | R6|R24| | training | null | 195 | 16 |
B3DB_classification_5765 | physostigmine | null | CN1CCC2(C)c3cc(OC(N)=O)ccc3N(C)C12 | null | null | 0BBB-
| InChI=1S/C14H19N3O2/c1-14-6-7-16(2)12(14)17(3)11-5-4-9(8-10(11)14)19-13(15)18/h4-5,8,12H,6-7H2,1-3H3,(H2,15,18) | null | R23| | training | null | 195 | 16 |
B3DB_classification_600 | 1,1,1-trichloro-2-fluoroethane | 1,1,1-trichloro-2-fluoroethane | FCC(Cl)(Cl)Cl | 75,397 | 0.08 | 1BBB+
| InChI=1S/C2H2Cl3F/c3-2(4,5)1-6/h1H2 | null | R18|R26|R27| | training | null | 196 | 4 |
B3DB_classification_741 | 1.1.1.2-tetrachloroethane | 1,1,1,2-tetrachloroethane | ClCC(Cl)(Cl)Cl | 12,418 | 0.33 | 1BBB+
| InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2 | null | R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40| | training | null | 196 | 4 |
B3DB_classification_2258 | 1,1,1-trifluro-2-chloroethane | 2-chloro-1,1,1-trifluoroethane | FC(F)(F)CCl | 6,408 | null | 1BBB+
| InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2 | -1 | R1|R1|R13|R19|R28|R9|R24|R27|R27|R30|R30| | training | null | 196 | 4 |
B3DB_classification_2263 | norflurane | 1,1,1,2-tetrafluoroethane | FCC(F)(F)F | 13,129 | null | 1BBB+
| InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 196 | 4 |
B3DB_classification_605 | 7461-08-7 | 2-(1,2,3,4-tetrahydronaphthalen-2-yloxycarbonyl)benzoic acid | O=C(O)c1ccccc1C(=O)OC1CCc2ccccc2C1 | 346,516 | 0.09 | 1BBB+
| InChI=1S/C18H16O4/c19-17(20)15-7-3-4-8-16(15)18(21)22-14-10-9-12-5-1-2-6-13(12)11-14/h1-8,14H,9-11H2,(H,19,20) | null | R8| | training | null | 197 | 1 |
B3DB_classification_607 | cyclopropane (trimethylene) | cyclopropane | C1CC1 | 6,351 | 0.1 | 1BBB+
| InChI=1S/C3H6/c1-2-3-1/h1-3H2 | null | R5|R12|R35|R39|R8|R21|R27|R40|R2|R2|R27|R3|R25|R38|R41|R43|R46|R47| | training | null | 198 | 2 |
B3DB_classification_961 | cyclohexane | cyclohexane | C1CCCCC1 | 8,078 | 0.9 | 1BBB+
| InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 | null | R5|R12|R18|R26|R27|R35|R39|R43|R44|R8|R21|R27|R2|R2|R27|R40|R3|R25|R38|R41|R46|R47| | training | null | 198 | 2 |
B3DB_classification_608 | divinylether | ethenoxyethene | C=COC=C | 8,024 | 0.1 | 1BBB+
| InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2 | null | R43|R5|R12|R35|R39|R40|R2|R2|R3|R8|R25|R27|R38|R41|R46|R47|R44| | training | null | 199 | 1 |
B3DB_classification_616 | fluoromar | 2-ethenoxy-1,1,1-trifluoroethane | C=COCC(F)(F)F | 9,844 | 0.1 | 1BBB+
| InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2 | null | R5|R2|R2|R8|R11|R12|R17|R18|R21|R22|R25|R26|R27|R27|R32|R33|R35|R36|R39|R43|R44|R46|R48|R49|R40|R3|R38|R41|R47| | training | null | 200 | 2 |
B3DB_classification_632 | 3891-33-6 | 1,4-bis(ethenoxy)butane | C=COCCCCOC=C | 77,501 | 0.12 | 1BBB+
| InChI=1S/C8H14O2/c1-3-9-7-5-6-8-10-4-2/h3-4H,1-2,5-8H2 | null | R2|R2|R8|R21|R25|R27|R27|R43|R46|R47| | training | null | 200 | 2 |
B3DB_classification_625 | dehydroevodiamine | 21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),4,6,8,15,17,19-heptaen-14-one | C[n+]1c2n(c(=O)c3ccccc31)CCC1c3ccccc3NC21 | 125,676 | 0.11 | 1BBB+
| InChI=1S/C19H18N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,13,17,20H,10-11H2,1H3/q+1 | null | R2|R2|R25|R27|R46| | training | null | 201 | 1 |
B3DB_classification_627 | 184886-95-1 | n-(2,6-dichlorophenyl)-2,5-dihydro-1h-imidazol-2-amine | Clc1cccc(Cl)c1NC1N=CCN1 | 13,071,367 | 0.11 | 1BBB+
| InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-4,9,13-14H,5H2 | null | R2|R2|R8|R27| | training | null | 202 | 3 |
B3DB_classification_628 | (2r)-n-(2,6-dichlorophenyl)-2,5-dihydro-1h-imidazol-2-amine | (2r)-n-(2,6-dichlorophenyl)-2,5-dihydro-1h-imidazol-2-amine | Clc1cccc(Cl)c1N[C@@H]1N=CCN1 | 29,935,466 | 0.11 | 1BBB+
| InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-4,9,13-14H,5H2/t9-/m1/s1 | null | R48| | training | null | 202 | 3 |
B3DB_classification_3645 | (2s)-n-(2,6-dichlorophenyl)-2,5-dihydro-1h-imidazol-2-amine | (2s)-n-(2,6-dichlorophenyl)-2,5-dihydro-1h-imidazol-2-amine | Clc1cccc(Cl)c1N[C@H]1N=CCN1 | 29,935,463 | null | 1BBB+
| InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-4,9,13-14H,5H2/t9-/m0/s1 | -1 | R13| | training | null | 202 | 3 |
B3DB_classification_629 | desflurane (suprane) | 2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane | FC(F)OC(F)C(F)(F)F | 42,113 | 0.11 | 1BBB+
| InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H | null | R2|R2|R8|R12|R20|R21|R25|R27|R27|R35|R39|R40|R43|R47| | training | null | 203 | 9 |
B3DB_classification_674 | (r)-enflurane | (2r)-2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane | FC(F)OC(F)(F)[C@H](F)Cl | 11,052,326 | 0.2 | 1BBB+
| InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1 | null | R5|R48| | training | chemical name corrected | 203 | 9 |
B3DB_classification_687 | enflurane | 2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane | FC(F)OC(F)(F)C(F)Cl | 3,226 | 0.24 | 1BBB+
| InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H | null | R3|R38|R41|R47|R40|R2|R2|R8|R21|R27|R27|R11|R12|R17|R22|R25|R32|R33|R35|R36|R39|R43|R44|R49| | training | null | 203 | 9 |
B3DB_classification_791 | isoflurane | 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane | FC(F)OC(Cl)C(F)(F)F | 3,763 | 0.42 | 1BBB+
| InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H | null | R3|R38|R41|R47|R40|R2|R2|R8|R21|R27|R27|R11|R12|R17|R20|R22|R25|R32|R33|R35|R36|R39|R43|R44|R49| | training | null | 203 | 9 |
B3DB_classification_795 | (r)-(-)-isoflurane | (2r)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane | FC(F)O[C@H](Cl)C(F)(F)F | 11,095,291 | 0.42 | 1BBB+
| InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1 | null | R48| | training | null | 203 | 9 |
B3DB_classification_3654 | (s)-enflurane | (2s)-2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane | FC(F)OC(F)(F)[C@@H](F)Cl | 7,059,516 | null | 1BBB+
| InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1 | -1 | R13|R9|R24|R27|R30| | training | null | 203 | 9 |
B3DB_classification_3655 | icf | (2s)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane | FC(F)O[C@@H](Cl)C(F)(F)F | 4,369,440 | null | 1BBB+
| InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1 | -1 | R13| | training | null | 203 | 9 |
B3DB_classification_3656 | (s)-desflurane | (2s)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane | FC(F)O[C@@H](F)C(F)(F)F | 7,098,670 | null | 1BBB+
| InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1 | -1 | R13|R24| | training | null | 203 | 9 |