B3DB_classification_index string | compound_name string | IUPAC_name string | SMILES string | CID float64 | logBB float64 | Y int64 | Inchi string | threshold float64 | reference string | group string | comments string | ClusterNo int64 | MolCount int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B3DB_classification_2139 | nandrolone | (8r,9s,10r,13s,14s,17s)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-one | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O | 9,904 | null | 0 | InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_2140 | estrone | (8r,9s,13s,14s)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-one | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O | 5,870 | null | 0 | InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_2141 | testolactone | (4as,4br,10ar,10bs,12as)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3h-naphtho[2,1-f]chromene-2,8-dione | C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12 | 13,769 | null | 0 | InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_2142 | oxandrolone | (1s,3as,3br,5as,9as,9bs,11as)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-7-one | C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O | 5,878 | null | 0 | InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1 | -1 | R1|R23|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_2143 | naflocort hydrate | (1s,2s,10s,11r,12s,14s,15s,24s)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate | C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4Cc5ccccc5C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F | 6,917,657 | null | 1 | InChI=1S/C29H33FO4/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3/t20-,22+,23+,24+,26+,27+,28-,29+/m1/s1 | -1 | R1|R6|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_2144 | fluocinolone | (6s,8s,9r,10s,11s,13s,14s,16r,17s)-6,9-difluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F | 91,488 | null | 1 | InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15+,16-,18-,19-,20-,21-/m0/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_2145 | cloprednol | (8s,9s,10r,11s,13s,14s,17r)-6-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8h-cyclopenta[a]phenanthren-3-one | C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | 5,284,535 | null | 1 | InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19-,20-,21-/m0/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_2146 | prednisolone hemisuccinate | sodium;4-[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate | C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O | 656,804 | null | 1 | InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_2147 | corticosterone | (8s,9s,10r,11s,13s,14s,17s)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | 5,753 | null | 0 | InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 | -1 | R1|R7|R27|R29|R30|R36| | training | null | 67 | 1,012 |
B3DB_classification_2148 | hydrocortisone-hemisuccinate | 4-[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid;hydrate | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O | 16,623 | null | 1 | InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_2149 | tixocortol | (8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-17-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CS | 162,955 | null | 1 | InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_2150 | fluprednisolone | (6s,8s,9s,10r,11s,13s,14s,17r)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one | C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | 5,876 | null | 1 | InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_2151 | stanozolol | (1s,2s,10s,13r,14s,17s,18s)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol | C[C@]12Cc3cn[nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O | 25,249 | null | 0 | InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_2592 | estradiol valerate | [(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate | CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C | 13,791 | null | 0 | InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1 | -1 | R7|R29| | training | null | 67 | 1,012 |
B3DB_classification_2621 | null | null | C#CC1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CCC21C | null | null | 0 | InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16-,17+,18+,19?,20?/m1/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2622 | null | null | C#CC1(O)CC[C@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)CC4(C)[C@H]3CCC21C | null | null | 1 | InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22-,23-,24-,26?,27?,28?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2623 | null | null | C#CC1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CCC21C | null | null | 0 | InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17+,18+,19?,20?/m1/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2624 | null | null | C#CC1(O)CC[C@H]2[C@H]3CCc4cc(OC)ccc4[C@H]3CCC21C | null | null | 0 | InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18+,19+,20?,21?/m1/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2625 | null | null | C#CC1(O)CC[C@H]2[C@@H]3[C@H](CCC21C)C1=C(CC(=O)CC1)C[C@@H]3C | null | null | 1 | InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17+,18-,19-,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2639 | null | null | C/C=C/[C@@H]1OC2(C(=O)COC(=O)c3ccncc3)CCC3(O1)[C@H]1CCC4=CC(=O)CCC4(C)[C@H]1[C@@H](O)CC23C | null | null | 1 | InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4+/t22-,23-,25-,26+,28?,29?,30?,31?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2640 | null | null | C/C=C\[C@@H]1OC2(C(=O)COC(=O)c3ccncc3)CCC3(O1)[C@H]1CCC4=CC(=O)CCC4(C)[C@H]1[C@@H](O)CC23C | null | null | 1 | InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4-/t22-,23-,25-,26+,28?,29?,30?,31?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2648 | null | null | C=C1C[C@H]2[C@@H]3C=CC4=CC(=O)CCC4(C)[C@H]3C(O)CC2(C)C1(O)C(=O)CO | null | null | 1 | InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h4-5,9,15-17,19,23,25,27H,1,6-8,10-11H2,2-3H3/t15-,16-,17?,19+,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2649 | null | null | C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC2(C)C1(O)C(=O)CO | null | null | 1 | InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19?,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2650 | null | null | C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC2(C)C1(O)C(=O)CO | null | null | 1 | InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19+,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2660 | null | null | C=CC1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3/t15-,16-,17?,19-,20?,21?,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2684 | null | null | CC#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)CC21C | null | null | 0 | InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25-,26-,28?,29?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2686 | null | null | CC(=O)C1(O)C(O)C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C21H27FO5/c1-11(23)21(27)16(25)9-15-14-5-4-12-8-13(24)6-7-18(12,2)20(14,22)17(26)10-19(15,21)3/h6-8,14-17,25-27H,4-5,9-10H2,1-3H3/t14-,15-,16?,17-,18?,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2687 | null | null | CC(=O)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h6,8,10,15-18,24-25H,4-5,7,9,11H2,1-3H3/t15-,16-,17-,18+,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2688 | null | null | CC(=O)C1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19?,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2691 | null | null | CC(=O)C1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C22H29FO4/c1-12-9-17-16-6-5-14-10-15(25)7-8-19(14,3)21(16,23)18(26)11-20(17,4)22(12,27)13(2)24/h7-8,10,12,16-18,26-27H,5-6,9,11H2,1-4H3/t12-,16-,17-,18-,19?,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2692 | null | null | CC(=O)C1(O)[C@@H](O)C[C@H]2[C@H]3CCC4=CC(=O)CCC4(C)[C@H]3CCC21C | null | null | 1 | InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18-,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2693 | null | null | CC(=O)C12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C | null | null | 1 | InChI=1S/C24H31FO5/c1-13(26)24-19(29-20(2,3)30-24)11-17-16-7-6-14-10-15(27)8-9-21(14,4)23(16,25)18(28)12-22(17,24)5/h8-10,16-19,28H,6-7,11-12H2,1-5H3/t16-,17-,18?,19-,21?,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2694 | null | null | CC(=O)C12OC(C)(C)O[C@H]1C[C@H]1[C@H]3CCC4=CC(=O)CCC4(C)[C@H]3CCC12C | null | null | 1 | InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18-,19-,20-,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2695 | null | null | CC(=O)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CCC4(C)[C@H]3CCC12C | null | null | 1 | InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18-,19?,20-,21-,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2696 | null | null | CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3CCC12C | null | null | 1 | InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17?,18-,19-,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2697 | null | null | CC(=O)C1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC12C | null | null | 1 | InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h7-8,10,12,15-17,19-20,25H,5-6,9,11H2,1-4H3/t12-,15-,16?,17-,19-,20+,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2698 | null | null | CC(=O)C1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CCC4(C)[C@H]3[C@@H](O)CC12C | null | null | 1 | InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16?,17-,19-,20+,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2699 | null | null | CC(=O)C1CC[C@H]2[C@@H]3C[C@H](O)C45CC4CCC5(C)[C@H]3CCC12C | null | null | 1 | InChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13?,14-,15?,16-,17-,18-,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2700 | null | null | CC(=O)CC(=O)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(Cl)[C@@H](Cl)CC21C | null | null | 1 | InChI=1S/C23H28Cl2O4/c1-13(26)10-19(28)22(29)9-7-16-17-5-4-14-11-15(27)6-8-20(14,2)23(17,25)18(24)12-21(16,22)3/h6,8,11,16-18,29H,4-5,7,9-10,12H2,1-3H3/t16-,17-,18-,20?,21?,22?,23?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2701 | null | null | CC(=O)CC(=O)C12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CC(C#N)=C4C=C(OCCCl)CCC4(C)C3(F)C(O)CC12C | null | null | 1 | InChI=1S/C29H37ClFNO6/c1-16(33)10-22(34)29-24(37-25(2,3)38-29)13-20-21-11-17(15-32)19-12-18(36-9-8-30)6-7-26(19,4)28(21,31)23(35)14-27(20,29)5/h12,20-21,23-24,35H,6-11,13-14H2,1-5H3/t20-,21-,23?,24-,26?,27?,28?,29?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2709 | null | null | CC(=O)OC1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21?,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2712 | null | null | CC(=O)OCC(=O)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(Cl)[C@@H](Cl)CC21C | null | null | 1 | InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20?,21?,22?,23?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2713 | null | null | CC(=O)OCC(=O)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20?,21?,22?,23?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2714 | null | null | CC(=O)OCC(=O)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21?,22?,23?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2715 | null | null | CC(=O)OCC(=O)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)C3(F)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20?,21?,22?,23?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2716 | null | null | CC(=O)OCC(=O)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3C(=O)CC21C | null | null | 1 | InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21?,22?,23?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2717 | null | null | CC(=O)OCC(=O)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21?,22?,23?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2718 | null | null | CC(=O)OCC(=O)C1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2719 | null | null | CC(=O)OCC(=O)C1(O)CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=CC4(C)[C@H]3C(=O)CC21C | null | null | 1 | InChI=1S/C23H27ClO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17,20,29H,5,7,9-11H2,1-3H3/t14-,15-,17-,20+,21?,22?,23?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2720 | null | null | CC(=O)OCC(=O)C1(O)[C@@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)CC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23-,25-,27-,29+,30?,31?,32?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2721 | null | null | CC(=O)OCC(=O)C1(O)[C@@H](C)C[C@H]2[C@@H]3CC(F)(F)C4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C24H29F3O6/c1-12-7-15-16-9-22(25,26)17-8-14(29)5-6-20(17,3)23(16,27)18(30)10-21(15,4)24(12,32)19(31)11-33-13(2)28/h5-6,8,12,15-16,18,30,32H,7,9-11H2,1-4H3/t12-,15-,16-,18-,20?,21?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2722 | null | null | CC(=O)OCC(=O)C1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21?,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2723 | null | null | CC(=O)OCC(=O)C1(O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)[C@H]3C(O)CC21C | null | null | 1 | InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15-,16-,18-,19?,21+,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2724 | null | null | CC(=O)OCC(=O)C1(O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15-,16-,18-,19-,21+,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2725 | null | null | CC(=O)OCC(=O)C1(O)[C@@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21-,22?,23?,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2726 | null | null | CC(=O)OCC(=O)C1(OC(=O)C(C)C)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C28H37FO7/c1-15(2)24(34)36-28(23(33)14-35-17(4)30)16(3)11-21-20-8-7-18-12-19(31)9-10-25(18,5)27(20,29)22(32)13-26(21,28)6/h9-10,12,15-16,20-22,32H,7-8,11,13-14H2,1-6H3/t16-,20-,21-,22-,25?,26?,27?,28?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2727 | null | null | CC(=O)OCC(=O)C1(OC(=O)c2ccco2)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20-,21-,23-,26?,27?,28?,29?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2728 | null | null | CC(=O)OCC(=O)C1(OC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Br)=CC4(C)C3(F)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3/t14-,15-,18-,20-,22?,23?,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2729 | null | null | CC(=O)OCC(=O)C1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23?,24?,25?,26?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2730 | null | null | CC(=O)OCC(=O)C12N=C(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C | null | null | 1 | InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17-,18-,19?,21-,22?,23?,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2731 | null | null | CC(=O)OCC(=O)C12N=C(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=CC4(C)[C@H]3C(O)CC12C | null | null | 1 | InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19?,21-,22+,23?,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2732 | null | null | CC(=O)OCC(=O)C12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CC(C#N)=C4C=C(OCCCl)CCC4(C)C3(F)C(O)CC12C | null | null | 1 | InChI=1S/C29H37ClFNO7/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21-,22?,24-,26?,27?,28?,29?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2733 | null | null | CC(=O)OCC(=O)C12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CC(C=O)=C4C=C(OCCCl)CCC4(C)C3(F)C(O)CC12C | null | null | 1 | InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21-,22?,24-,26?,27?,28?,29?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2734 | null | null | CC(=O)OCC(=O)C12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C | null | null | 1 | InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19?,21-,23?,24?,25?,26?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2735 | null | null | CC(=O)OCC(=O)C12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)[C@H]3C(O)CC12C | null | null | 1 | InChI=1S/C26H33FO7/c1-13(28)32-12-20(31)26-21(33-23(2,3)34-26)10-16-15-9-18(27)17-8-14(29)6-7-24(17,4)22(15)19(30)11-25(16,26)5/h6-8,15-16,18-19,21-22,30H,9-12H2,1-5H3/t15-,16-,18-,19?,21-,22+,24?,25?,26?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2736 | null | null | CC(=O)OCC(=O)C12OC3(CCCC3)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C | null | null | 1 | InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21?,23-,24?,25?,27?,28?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2737 | null | null | CC(=O)OCC(=O)C12OC3(CCCC3)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC12C | null | null | 1 | InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23-,24?,25?,27?,28?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2738 | null | null | CC(=O)OCC(=O)C1[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(Cl)[C@@H](O)CC12C | null | null | 1 | InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15-,16-,18-,20-,21?,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2750 | null | null | CC(=O)O[C@@H](C)C(=O)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C24H31FO6/c1-13(31-14(2)26)20(29)23(30)10-8-17-18-6-5-15-11-16(27)7-9-21(15,3)24(18,25)19(28)12-22(17,23)4/h7,9,11,13,17-19,28,30H,5-6,8,10,12H2,1-4H3/t13-,17-,18-,19-,21?,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2755 | null | null | CC(=O)O[C@H]1CCC2(C)[C@H]3CCC4(C)C(C(C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@H](Br)C2(Br)C1 | null | null | 1 | InChI=1S/C29H48Br2O2/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(30)29(31)17-21(33-20(4)32)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19?,21-,22-,23?,24-,25-,26-,27?,28?,29?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2756 | null | null | CC(=O)O[C@H]1CCC2(C)[C@H]([C@@H]1Br)[C@@H](Br)C[C@H]1[C@@H]3CCC(C(C)CCCC(C)C)C3(C)CC[C@@H]12 | null | null | 1 | InChI=1S/C29H48Br2O2/c1-17(2)8-7-9-18(3)21-10-11-22-20-16-24(30)26-27(31)25(33-19(4)32)13-15-29(26,6)23(20)12-14-28(21,22)5/h17-18,20-27H,7-16H2,1-6H3/t18?,20-,21?,22-,23-,24-,25-,26-,27+,28?,29?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2760 | null | null | CC(=O)S[C@H]1CC2=CC(=O)CCC2(C)[C@H]2CCC3(C)[C@@H](CCC34CCC(=O)O4)[C@@H]12 | null | null | 0 | InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19-,21-,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2761 | null | null | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CCC4(C)[C@H]3C(=O)CC12C | null | null | 1 | InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14-,15-,16+,17-,19+,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2762 | null | null | CC(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4CC(C)(O)CCC4(C)[C@H]3CCC12C | null | null | 1 | InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16+,17+,18-,19-,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2763 | null | null | CC(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](O)CCC4(C)[C@H]3CCC12C | null | null | 1 | InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17+,18-,19-,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2770 | null | null | CC(C)(C)C(=O)SCC(=O)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24?,25?,26?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2772 | null | null | CC(C)(C)CC(=O)OCC(=O)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)[C@H]3C(O)CC21C | null | null | 1 | InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20?,23+,25?,26?,27?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2773 | null | null | CC(C)(C)CC(=O)OCC(=O)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25?,26?,27?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2774 | null | null | CC(C)(C)CC(=O)OCC(=O)C12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC12C | null | null | 1 | InChI=1S/C29H39FO7/c1-24(2,3)14-23(34)35-15-21(33)29-22(36-25(4,5)37-29)12-18-19-11-16-10-17(31)8-9-26(16,6)28(19,30)20(32)13-27(18,29)7/h8-10,18-20,22,32H,11-15H2,1-7H3/t18-,19-,20-,22-,26?,27?,28?,29?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2775 | null | null | CC(C)(C)CC(=O)OCC(=O)C12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C | null | null | 1 | InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21?,23-,27?,28?,29?,30?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2800 | null | null | CC(C)C(=O)OCC(=O)C12O[C@@H](C3CCCCC3)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=CC4(C)[C@H]3C(O)CC12C | null | null | 1 | InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24?,26-,27+,29-,30?,31?,32?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2830 | null | null | CC(CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3C(=O)C[C@@H]4CC(=O)CCC4(C)[C@H]3CC(=O)C12C | null | null | 0 | InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13?,14-,16-,17-,18-,22+,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2844 | null | null | CC1(C)O[C@H]2C[C@H]3[C@@H]4CC5=CC(=O)C=CC5(C)C4(F)[C@@H](O)CC3(C)C2(C(=O)COC(=O)c2cc3ccccc3o2)O1 | null | null | 1 | InChI=1S/C32H33FO8/c1-28(2)40-26-14-20-21-13-18-12-19(34)9-10-29(18,3)31(21,33)24(35)15-30(20,4)32(26,41-28)25(36)16-38-27(37)23-11-17-7-5-6-8-22(17)39-23/h5-12,20-21,24,26,35H,13-16H2,1-4H3/t20-,21-,24-,26-,29?,30?,31?,32?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2845 | null | null | CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17?,19-,21?,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2846 | null | null | CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)COC(=O)c2cc3ccccc3o2)O1 | null | null | 1 | InChI=1S/C33H35FO8/c1-29(2)41-27-15-22-21-10-9-19-14-20(35)11-12-30(19,3)32(21,34)25(36)16-31(22,4)33(27,42-29)26(37)17-39-28(38)24-13-18-7-5-6-8-23(18)40-24/h5-8,11-14,21-22,25,27,36H,9-10,15-17H2,1-4H3/t21-,22-,25?,27-,30?,31?,32?,33?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2847 | null | null | CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=CC5(C)[C@H]4C(O)CC3(C)C2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17?,19-,20+,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2848 | null | null | CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=CC5(C)[C@H]4[C@@H](O)CC3(C)C2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19-,20+,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2849 | null | null | CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1 | null | null | 1 | InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17?,19-,21?,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2850 | null | null | CC1(C)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H35FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h13,15-17,19,26,28H,5-12H2,1-4H3/t13-,15-,16-,17?,19-,21?,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2851 | null | null | CC1(C)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CCC5(C)C4(F)[C@@H](O)CC3(C)C2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H35FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h13,15-17,19,26,28H,5-12H2,1-4H3/t13-,15-,16-,17-,19-,21?,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2852 | null | null | CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=CC5(C)C4(Cl)[C@@H](Cl)CC3(C)C2(C(=O)CCl)O1 | null | null | 1 | InChI=1S/C24H28Cl3FO4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,27)17(26)10-22(13,4)24(19,32-20)18(30)11-25/h5-7,13-14,16-17,19H,8-11H2,1-4H3/t13-,14-,16-,17-,19-,21?,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2853 | null | null | CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=CC5(C)C4(Cl)[C@@H](Cl)CC3(C)C2(C(=O)CF)O1 | null | null | 1 | InChI=1S/C24H28Cl2F2O4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19H,8-11H2,1-4H3/t13-,14-,16-,17-,19-,21?,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2854 | null | null | CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=CC5(C)C4(Cl)[C@@H](Cl)CC3(C)C2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19-,21?,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2855 | null | null | CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17?,19-,21?,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2856 | null | null | CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)COC(=O)C2CC2)O1 | null | null | 1 | InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3/t16-,17-,19-,20?,22-,25?,26?,27?,28?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2857 | null | null | CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=CC5(C)[C@H]4C(O)CC3(C)C2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17?,19-,20+,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2858 | null | null | CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CCC5(C)[C@H]4[C@@H](O)CC3(C)C2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19-,20+,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2893 | null | null | CC1(c2ccccc2)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3/t20-,21-,22?,24-,25?,26?,27?,28?,29?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2894 | null | null | CC12C=C(Br)C(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3CCC(O)(C(=O)CO)C3(C)C[C@H](O)C12F | null | null | 1 | InChI=1S/C21H25BrF2O5/c1-18-8-16(27)21(24)11(10(18)3-4-20(18,29)17(28)9-25)5-14(23)12-6-15(26)13(22)7-19(12,21)2/h6-7,10-11,14,16,25,27,29H,3-5,8-9H2,1-2H3/t10-,11-,14-,16-,18?,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2895 | null | null | CC12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)CC2(C)[C@H]1CCC2(O)C(=O)CO | null | null | 1 | InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
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