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_2896 | null | null | CC12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)CC2(C)[C@H]1CCC2(O)C(=O)CO | null | null | 1 | InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2897 | null | null | CC12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)CC2(C)[C@H]1CCC2(O)C(=O)CO | null | null | 1 | InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2898 | null | null | CC12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)CC2(C)[C@H]1CCC2(O)C(=O)COC(=O)CCC(=O)O | null | 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 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2899 | null | null | CC12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC(O)(C(=O)CO)C3(C)C[C@H](Cl)C12Cl | null | null | 1 | InChI=1S/C21H26Cl2O4/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-24)19(14,2)10-16(22)21(15,18)23/h5,7,9,14-16,24,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18?,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2900 | null | null | CC12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC(O)(C(=O)CO)C3(C)C[C@H](O)C12F | null | null | 1 | InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18?,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2901 | null | null | CC12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H](O)C(O)(C(=O)CO)C3(C)C[C@H](O)C12F | null | null | 1 | InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15-,16-,18?,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2902 | null | null | CC12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4Cc5ccccc5CC4(C(=O)CO)C3(C)C[C@H](O)C12F | null | 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 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2903 | null | null | CC12C=CC(=O)C=C1[C@@H](Cl)C[C@@H]1[C@@H]2C(=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/h3,5,7,12-13,15,18,23,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,18+,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2904 | null | null | CC12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)CC2(C)[C@H]1CCC2(O)C(=O)CO | null | 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 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2905 | null | null | CC12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H](O)C(O)(C(=O)CO)C3(C)C[C@H](O)C12F | null | 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 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2906 | null | null | CC12C=CC(=O)[C@@H]1C(=O)CC[C@@H]1[C@@H]2[C@@H](O)CC2(C)[C@H]1CCC2(O)C(=O)CO | null | null | 1 | InChI=1S/C21H28O6/c1-19-7-6-14(24)18(19)13(23)4-3-11-12-5-8-21(27,16(26)10-22)20(12,2)9-15(25)17(11)19/h6-7,11-12,15,17-18,22,25,27H,3-5,8-10H2,1-2H3/t11-,12-,15-,17+,18-,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2907 | null | null | CC12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CCC43C)[C@@H]1CC[C@@H]2C(=O)CO | null | null | 1 | InChI=1S/C21H32O4/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/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13-,14-,15-,16+,19+,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2909 | null | null | CC12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)CC2(C)[C@H]1CCC2(O)C(=O)CO | null | null | 1 | InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2910 | null | null | CC12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(O)CC2(C=O)[C@@H](C(=O)CO)CC[C@@H]12 | null | null | 0 | InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17?,19+,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2911 | (8s,9s,11s,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 | (8s,9s,11s,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 | CC12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)CC2(C)[C@@H](C(=O)CO)CC[C@@H]12 | 117,072,366 | 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 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2912 | null | null | CC12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)CC2(C)[C@H]1CCC2(O)C(=O)CO | null | null | 0 | InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2913 | null | null | CC12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)CC2(C)[C@H]1CCC2(O)C(=O)COC(=O)CCC(=O)O | null | 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 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2914 | null | null | CC12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)CC2(C)[C@H]1CCC2(O)C(=O)COC(=O)CCC1CCCC1 | null | null | 1 | InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27?,28?,29?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2915 | null | null | CC12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)CC2(C)[C@H]1CCC2(O)C(=O)CS | null | 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 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2916 | null | null | CC12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H]2CC3(C(C(=O)CO)CC[C@@H]13)[C@@H](O)O2 | null | null | 0 | InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15?,17-,18+,19-,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2917 | null | null | CC12CCC(=O)C=C1CC[C@H]1[C@@H]2CCC2(C)C(O)CC[C@@H]12 | null | null | 1 | InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17?,18?,19?/m1/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2918 | null | null | CC12CCC(=O)C=C1CC[C@H]1[C@@H]2CCC2(C)[C@H]1CCC2(C)O | null | null | 0 | InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16-,17-,18?,19?,20?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2919 | null | null | CC12CCC(=O)C=C1CC[C@H]1[C@@H]2CCC2(C)[C@H]1CCC2(O)C(=O)CO | null | null | 1 | InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16-,17-,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2920 | null | null | CC12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(O)(C(=O)CO)C3(C)C[C@H](O)C12F | null | null | 1 | InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18?,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2922 | null | null | CC12CC[C@H]3[C@H](CCC4=CC(=O)CC[C@H]43)[C@@H]1CCC2O | null | 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?/m1/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2923 | null | null | CC12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2=O | null | 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 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2924 | null | null | CC12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2O | null | null | 0 | InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15+,16+,17?,18?/m1/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2925 | null | null | CC12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](F)C2O | null | null | 1 | InChI=1S/C18H23FO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14+,15+,16+,17?,18?/m1/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2926 | null | null | CC12CC[C@H]3[C@H](CCC4=CC(=O)C=CC43C)[C@@H]1CCC(=O)O2 | null | 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?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2927 | null | null | CC12COC(=O)C[C@@H]1CC[C@H]1[C@@H]2CCC2(C)[C@H]1CCC2(C)O | null | 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 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2928 | null | null | CC12Cc3c[nH]nc3C[C@@H]1CC[C@H]1[C@@H]2CCC2(C)[C@H]1CCC2(C)O | null | 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 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2940 | null | null | CC1=C[C@@H]2[C@H]([C@@H](O)CC3(C)[C@H]2C[C@H](C)C3(O)C(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)C2(C)Cc3cnn(-c4ccccc4)c3C=C12 | null | null | 1 | InChI=1S/C37H40N2O8S/c1-21-13-27-29-14-22(2)37(43,32(41)20-47-34(42)23-9-8-12-26(15-23)48(44,45)46)36(29,4)18-31(40)33(27)35(3)17-24-19-38-39(30(24)16-28(21)35)25-10-6-5-7-11-25/h5-13,15-16,19,22,27,29,31,33,40,43H,14,17-18,20H2,1-4H3,(H,44,45,46)/t22-,27-,29-,31-,33+,35?,36?,37?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2947 | null | null | CCC(=O)C1(C)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17-,18-,19-,21+,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2948 | null | null | CCC(=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/C22H32O4/c1-4-18(25)22(26)10-8-16-15-6-5-13-11-14(23)7-9-20(13,2)19(15)17(24)12-21(16,22)3/h11,15-17,19,24,26H,4-10,12H2,1-3H3/t15-,16-,17-,19+,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2952 | null | null | CCC(=O)OC1(C(=O)CCl)[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/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22?,23?,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2953 | null | null | CCC(=O)OC1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24?,25?,26?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2954 | null | null | CCC(=O)OC1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=CC4(C)[C@H]3C(O)CC21C | null | null | 1 | InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21?,24+,25?,26?,27?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2955 | null | null | CCC(=O)OC1(C(=O)COC(C)=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/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25?,26?,27?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2956 | null | null | CCC(=O)OC1(C(=O)COC)[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/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19-,20-,23?,24?,25?,26?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2957 | null | null | CCC(=O)OC1(C(=O)SC)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | null | null | 1 | InChI=1S/C25H32F2O5S/c1-6-20(30)32-25(21(31)33-5)13(2)9-15-16-11-18(26)17-10-14(28)7-8-22(17,3)24(16,27)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3/t13-,15-,16-,18-,19?,22?,23?,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2958 | null | null | CCC(=O)OC1(C(=O)SC)[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/C25H32F2O5S/c1-6-20(30)32-25(21(31)33-5)13(2)9-15-16-11-18(26)17-10-14(28)7-8-22(17,3)24(16,27)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3/t13-,15-,16-,18-,19-,22?,23?,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2959 | null | null | CCC(=O)OC1(C(=O)SCCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | null | null | 1 | InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19?,22?,23?,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2960 | null | null | CCC(=O)OC1(C(=O)SCCl)[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/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22?,23?,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2961 | null | null | CCC(=O)OC1(C(=O)SCF)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | null | null | 1 | InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19?,22?,23?,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2962 | null | null | CCC(=O)OC1(C(=O)SCF)[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/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22?,23?,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2965 | null | null | CCC(=O)OCC(=O)C1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(Cl)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25?,26?,27?,28?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2966 | null | null | CCC(=O)OCC(=O)C1(OC(=O)CC)[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/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25?,26?,27?,28?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2967 | null | null | CCC(=O)OCC(=O)C1(OC(=O)CC)[C@@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)CC21C)C1(C)C=CC(=O)C=C1C[C@@H]3Cl | null | null | 1 | InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18-,19-,20-,24+,25-,26?,27?,28?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2968 | null | null | CCC(=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/C27H34F2O7/c1-6-22(33)34-13-20(32)27-21(35-23(2,3)36-27)11-15-16-10-18(28)17-9-14(30)7-8-24(17,4)26(16,29)19(31)12-25(15,27)5/h7-9,15-16,18-19,21,31H,6,10-13H2,1-5H3/t15-,16-,18-,19?,21-,24?,25?,26?,27?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2979 | null | null | CCC1(CC)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/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3/t17-,18-,19?,21-,22?,23?,25?,26?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2991 | null | null | CCCC(=O)OC1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C | null | null | 1 | InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23?,24?,25?,26?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2992 | null | null | CCCC(=O)OC1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23?,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2993 | null | null | CCCC(=O)OC1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26?,27?,28?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2994 | null | null | CCCC(=O)OC1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CCC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C28H40O7/c1-6-7-24(33)35-28(23(32)15-34-17(3)29)11-9-20-19-12-16(2)21-13-18(30)8-10-26(21,4)25(19)22(31)14-27(20,28)5/h13,16,19-20,22,25,31H,6-12,14-15H2,1-5H3/t16-,19-,20-,22-,25+,26?,27?,28?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2995 | null | null | CCCC(=O)OC1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | null | null | 1 | InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21?,24?,25?,26?,27?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2996 | null | null | CCCC(=O)OC1(C(=O)COC(C)=O)CC[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/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24?,25?,26?,27?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2997 | null | null | CCCC(=O)OC1(C(=O)COC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(Cl)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C28H37ClO7/c1-6-7-24(34)36-28(23(33)15-35-17(3)30)16(2)12-21-20-9-8-18-13-19(31)10-11-25(18,4)27(20,29)22(32)14-26(21,28)5/h10-11,13,16,20-22,32H,6-9,12,14-15H2,1-5H3/t16-,20-,21-,22-,25?,26?,27?,28?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2998 | null | null | CCCC(=O)OC1(C(C)=O)CCC[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)[C@H]3C(O)CC21C | null | null | 1 | InChI=1S/C26H36O5/c1-5-7-22(30)31-26(16(2)27)12-6-8-20-19-10-9-17-14-18(28)11-13-24(17,3)23(19)21(29)15-25(20,26)4/h11,13-14,19-21,23,29H,5-10,12,15H2,1-4H3/t19-,20-,21?,23+,24?,25?,26?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_2999 | null | null | CCCC(=O)OCC(=O)C1(OC(=O)CCC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(Cl)[C@@H](Cl)CC21C | null | null | 1 | InChI=1S/C30H40Cl2O6/c1-6-8-25(35)37-17-24(34)30(38-26(36)9-7-2)18(3)14-22-21-11-10-19-15-20(33)12-13-27(19,4)29(21,32)23(31)16-28(22,30)5/h12-13,15,18,21-23H,6-11,14,16-17H2,1-5H3/t18-,21-,22-,23-,27?,28?,29?,30?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3004 | null | null | CCCCC(=O)OC1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C26H36O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h9,11,13,18-20,23,27,29H,4-8,10,12,14-15H2,1-3H3/t18-,19-,20-,23+,24?,25?,26?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3005 | null | null | CCCCC(=O)OC1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24?,25?,26?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3006 | null | null | CCCCC(=O)OC1(C(=O)CO)CC[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/C26H35FO6/c1-4-5-6-22(32)33-26(21(31)14-28)10-8-17-16-12-19(27)18-11-15(29)7-9-24(18,2)23(16)20(30)13-25(17,26)3/h7,9,11,16-17,19-20,23,28,30H,4-6,8,10,12-14H2,1-3H3/t16-,17-,19-,20-,23+,24?,25?,26?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3007 | null | null | CCCCC(=O)OC1(C(=O)CO)[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/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24?,25?,26?,27?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3009 | null | null | CCCCCC(=O)OCC(=O)C1[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)[C@H]3C(O)CC12C | null | null | 1 | InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3/t16-,18-,19-,21-,22?,25?,26+,27?,28?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3013 | null | null | CCCCCCCCCCCCCCCCCC(=O)OCC(=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/C41H64O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(45)49-29-37(46)48-28-35(44)41(47)25-23-33-32-21-20-30-26-31(42)22-24-39(30,2)38(32)34(43)27-40(33,41)3/h22,24,26,32-34,38,43,47H,4-21,23,25,27-29H2,1-3H3/t32-,33-,34?,38+,39?,40?,41?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3027 | null | null | CCCCOC(=O)C(=O)C1[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)[C@H]3C(O)CC12C | null | null | 1 | InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3/t14-,16-,17-,19-,20?,21?,22+,25?,26?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3057 | null | null | CCC[C@H]1O[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/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18?,20-,21-,22+,23?,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3058 | null | null | CCC[C@H]1O[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/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20-,21-,22+,23?,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3059 | null | null | CCC[C@H]1O[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)O[C@H](C)OC(=O)OCC)O1 | null | null | 1 | InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)24(34)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3/t15-,17-,18-,20-,21?,22-,23-,26?,27?,28?,29?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3060 | null | null | CCC[C@H]1O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C25H34F2O6/c1-4-5-21-32-20-10-14-15-9-17(26)16-8-13(29)6-7-22(16,2)24(15,27)18(30)11-23(14,3)25(20,33-21)19(31)12-28/h8,14-15,17-18,20-21,28,30H,4-7,9-12H2,1-3H3/t14-,15-,17-,18?,20-,21-,22?,23?,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3071 | null | null | CCN(CC)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/C27H39NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h9,11,13,19-21,24,30,33H,5-8,10,12,14-16H2,1-4H3/t19-,20-,21?,24+,25?,26?,27?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3072 | null | null | CCN(CC)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/C27H39NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h9,11,13,19-21,24,30,33H,5-8,10,12,14-16H2,1-4H3/t19-,20-,21-,24+,25?,26?,27?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3073 | null | null | CCN(CC)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/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25?,26?,27?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3099 | null | null | CCOC(=O)OC1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25?,26?,27?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3100 | null | null | CCOC(=O)OC1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)[C@H]3C(O)CC21C | null | null | 1 | InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18?,19+,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3108 | null | null | CCO[C@H]1CC2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](N(C)C)CC2(C)[C@@H](C(C)=O)CC[C@@H]32)C[C@@H]1O | null | null | 1 | InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3/t16-,17-,18+,19-,20-,21-,22-,23+,24?,25?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3113 | null | null | CCSC1(SC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC21C | null | null | 1 | InChI=1S/C22H31FO2S2/c1-5-27-21(26-4)11-9-16-17-7-6-14-12-15(24)8-10-19(14,2)22(17,23)18(25)13-20(16,21)3/h8,10,12,16-18,25H,5-7,9,11,13H2,1-4H3/t16-,17-,18-,19?,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3233 | null | null | CN1CCN(CC(=O)C2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=CC5(C)[C@H]4[C@@H](O)CC32C)CC1 | null | null | 1 | InChI=1S/C26H38N2O4/c1-24-8-6-18(29)14-17(24)4-5-19-20-7-9-26(32,25(20,2)15-21(30)23(19)24)22(31)16-28-12-10-27(3)11-13-28/h6,8,14,19-21,23,30,32H,4-5,7,9-13,15-16H2,1-3H3/t19-,20-,21-,23+,24?,25?,26?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3337 | null | null | COC(=O)C1(O)CC[C@H]2[C@@H]3CCC(=O)[C@H]4C(=O)C=CC4(C)[C@H]3[C@@H](O)CC21C | null | null | 1 | InChI=1S/C21H28O6/c1-19-8-7-14(23)17(19)13(22)5-4-11-12-6-9-21(26,18(25)27-3)20(12,2)10-15(24)16(11)19/h7-8,11-12,15-17,24,26H,4-6,9-10H2,1-3H3/t11-,12-,15-,16+,17-,19?,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3352 | null | null | COC(OC)C(=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/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3/t14-,15-,17-,18?,19-,23?,24?,25?,26?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3482 | null | null | CSC(=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/C22H29FO4S/c1-12-9-16-15-6-5-13-10-14(24)7-8-19(13,2)21(15,23)17(25)11-20(16,3)22(12,27)18(26)28-4/h7-8,10,12,15-17,25,27H,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_3483 | null | null | CSC(=O)C1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | null | null | 1 | InChI=1S/C24H31FO5S/c1-13-10-18-17-7-6-15-11-16(27)8-9-21(15,3)23(17,25)19(28)12-22(18,4)24(13,20(29)31-5)30-14(2)26/h8-9,11,13,17-19,28H,6-7,10,12H2,1-5H3/t13-,17-,18-,19?,21?,22?,23?,24?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3503 | null | null | C[C@@H](CNC(=O)c1ccccc1)C(=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/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41)/t20-,24-,25-,26?,28-,32?,33?,34?,35?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3563 | null | null | C[C@H]1C[C@@H]2[C@H]([C@@H](O)CC3(C)[C@@H](C(=O)O)CC[C@@H]23)C2(C)CCC(=O)C=C12 | null | null | 1 | InChI=1S/C21H30O4/c1-11-8-13-14-4-5-15(19(24)25)21(14,3)10-17(23)18(13)20(2)7-6-12(22)9-16(11)20/h9,11,13-15,17-18,23H,4-8,10H2,1-3H3,(H,24,25)/t11-,13-,14-,15+,17-,18+,20?,21?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3564 | null | null | C[C@H]1C[C@@H]2[C@H]([C@@H](O)CC3(C)[C@H]2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12 | null | null | 1 | InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3565 | null | null | C[C@H]1C[C@@H]2[C@H]([C@@H](O)CC3(C)[C@H]2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12 | null | null | 1 | InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24?,25?,26?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3566 | null | null | C[C@H]1C[C@H]2[C@@H]3CC(F)(F)C4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC2(C)C1(O)C(=O)CO | null | null | 1 | InChI=1S/C22H27F3O5/c1-11-6-13-14-8-20(23,24)15-7-12(27)4-5-18(15,2)21(14,25)16(28)9-19(13,3)22(11,30)17(29)10-26/h4-5,7,11,13-14,16,26,28,30H,6,8-10H2,1-3H3/t11-,13-,14-,16-,18?,19?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3567 | null | null | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(Cl)[C@@H](Cl)CC2(C)C1(O)C(=O)CO | null | null | 1 | InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)21(15,24)17(23)10-20(16,3)22(12,28)18(27)11-25/h6-7,9,12,15-17,25,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19?,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3568 | null | null | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(Cl)[C@@H](O)CC2(C)C1(O)C(=O)CCl | null | null | 1 | InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19?,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3569 | null | null | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(Cl)[C@@H](O)CC2(C)C1(O)C(=O)CO | null | null | 1 | InChI=1S/C22H29ClO5/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/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19?,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3570 | null | null | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(Cl)[C@@H](O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl | null | null | 1 | InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18-,19-,21-,24?,25?,26?,27?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3571 | null | null | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O)C(=O)CCl | null | null | 1 | InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19?,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3572 | null | null | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(C)C(=O)CO | null | null | 1 | InChI=1S/C23H31FO4/c1-13-9-17-16-6-5-14-10-15(26)7-8-20(14,2)23(16,24)18(27)11-21(17,3)22(13,4)19(28)12-25/h7-8,10,13,16-18,25,27H,5-6,9,11-12H2,1-4H3/t13-,16-,17-,18?,20?,21?,22?,23?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3573 | null | null | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC2(C)C1(O)C(=O)CCl | null | null | 1 | InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19?,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3574 | null | null | C[C@H]1C[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 | 0 | InChI=1S/C22H29FO5/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/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19?,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3575 | null | null | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC2(C)C1(OC(=O)c1ccccc1)C(=O)CO | null | null | 1 | InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26?,27?,28?,29?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3576 | null | null | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC2(C)C1C(=O)CO | null | null | 1 | InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,18-,19?,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3577 | null | null | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(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/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3578 | null | null | C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=CC4(C)C3(F)[C@@H](O)CC2(C)C1(O)C(=O)CO | null | null | 1 | InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11-,12-,15-,17-,19?,20?,21?,22?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3579 | null | null | C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1C(=O)COC(=O)C(C)(C)C | null | null | 1 | InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16-,17-,19-,21?,22?,25?,26?,27?/m0/s1 | -1 | R13| | training | null | 67 | 1,012 |
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