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_3525 | null | null | C[C@@H]1O[C@H](O[C@H]2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O | null | null | 0 | InChI=1S/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3/t10-,14-,15-,17+,21+,26?/m0/s1 | -1 | R13| | training | null | 71 | 80 |
B3DB_classification_4131 | 110267-81-7 | 9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)oxy-6,11-dihydroxy-8,10-dihydro-7h-tetracene-5,12-dione | CC(=O)C1(N)Cc2c(O)c3c(c(O)c2C(OC2CC(O)C(O)CO2)C1)C(=O)c1ccccc1C3=O | 13,502,539 | null | 0 | InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3 | -1 | R19|R27| | training | null | 71 | 80 |
B3DB_classification_4135 | ncgc00160675-01 | 9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7h-tetracene-5,12-dione | CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O | 430,461 | null | 0 | InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3 | -1 | R19|R27| | training | null | 71 | 80 |
B3DB_classification_4136 | nsc256439 | 9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione | CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1ccccc1C3=O | 3,685 | null | 0 | InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3 | -1 | R19|R14|R23|R27| | training | null | 71 | 80 |
B3DB_classification_4358 | 57576-44-0 | methyl 4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate | CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC | 2,008 | null | 0 | InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3 | -1 | R19|R27| | training | null | 71 | 80 |
B3DB_classification_4359 | rodorubicin | 7-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7h-tetracene-5,12-dione | CCC1(O)CC(OC2CC(N(C)C)C(OC3CC4OC5CC(=O)C(C)OC5OC4C(C)O3)C(C)O2)c2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(O)C(C)O1)C(=O)c1cccc(O)c1C3=O | 438,040 | null | 0 | InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3 | -1 | R19|R27| | training | null | 71 | 80 |
B3DB_classification_4572 | pirarubicin | 7-[4-amino-6-methyl-5-(oxan-2-yloxy)oxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(OC2CCCCO2)C(C)O1 | 4,844 | null | 0 | InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3 | -1 | R19|R27| | training | null | 71 | 80 |
B3DB_classification_4573 | 4'-deoxyadriamycin | 7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)CC(C)O1 | 430,021 | null | 0 | InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3 | -1 | R19|R27| | training | null | 71 | 80 |
B3DB_classification_4574 | leurubicin | 2-amino-n-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]oxan-4-yl]-4-methylpentanamide | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(N)CC(C)C)C(O)C(C)O1 | 3,608,363 | null | 0 | InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43) | -1 | R19|R27| | training | null | 71 | 80 |
B3DB_classification_4575 | zorubicin | n-[1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]ethylideneamino]benzamide | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NNC(=O)c1ccccc1)CC3OC1CC(N)C(O)C(C)O1 | 424,364 | null | 0 | InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43) | -1 | R19|R27| | training | null | 71 | 80 |
B3DB_classification_4576 | hydrochlorothiazide | 9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1 | 2,958 | null | 0 | InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 | -1 | R19|R19|R28|R27|R36|R36| | training | null | 71 | 80 |
B3DB_classification_4577 | adriamycinol-aglycone | 9-(1,2-dihydroxyethyl)-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(O)CO)CC3O | 178,640 | null | 0 | InChI=1S/C21H20O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,12,22-24,26-27,29H,5-7H2,1H3 | -1 | R19|R27| | training | null | 71 | 80 |
B3DB_classification_4735 | idarubicin | (7s,9s)-9-acetyl-7-[(2s,4r,5r,6r)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O | 10,006,064 | null | 0 | InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16+,17-,21+,26+/m1/s1 | null | R6|R6| | training | null | 71 | 80 |
B3DB_classification_4736 | carminomycin | (7s,9s)-9-acetyl-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7h-tetracene-5,12-dione | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O | 443,831 | null | 0 | InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1 | null | R6| | training | null | 71 | 80 |
B3DB_classification_4822 | detorubicin | [2-[(2s,4s)-4-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxoethyl] 2,2-diethoxyacetate | CCOC(OCC)C(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O | 6,917,660 | null | 0 | InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3/t14-,17-,19-,21-,26+,33-/m0/s1 | null | R6| | training | null | 71 | 80 |
B3DB_classification_4826 | aclarubicin | methyl (1r,2r,4s)-4-[(2r,4s,5s,6s)-4-(dimethylamino)-5-[(2s,4s,5s,6s)-4-hydroxy-6-methyl-5-[(2r,6s)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate | CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC | 451,415 | null | 0 | InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,... | null | R6| | training | null | 71 | 80 |
B3DB_classification_4914 | esorubicin | (7s,9s)-7-[(2s,4r,6s)-4-amino-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)C[C@H](C)O1 | 152,036 | null | 0 | InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11-,12+,16-,18-,27-/m0/s1 | null | R6| | training | null | 71 | 80 |
B3DB_classification_4915 | epirubicin | (7s,9s)-7-[(2r,4s,5r,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 | 41,867 | null | 0 | InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1 | null | R6|R23| | training | null | 71 | 80 |
B3DB_classification_4916 | adriamycinol-aglycone | (7s,9s)-9-(1,2-dihydroxyethyl)-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(O)CO)C[C@@H]3O | 10,476,988 | null | 0 | InChI=1S/C21H20O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,12,22-24,26-27,29H,5-7H2,1H3/t10-,12?,21-/m0/s1 | null | R6| | training | null | 71 | 80 |
B3DB_classification_4942 | medorubicin | (7s,9s)-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7h-tetracene-5,12-dione | C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O | 498,156 | null | 0 | InChI=1S/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3/t10-,14-,15-,17-,21+,26-/m0/s1 | null | R6| | training | null | 71 | 80 |
B3DB_classification_5693 | valrubicin | [2-oxo-2-[2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]ethyl] pentanoate | CCCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O | 3,794,430 | null | 0 | InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46) | null | R23| | training | null | 71 | 80 |
B3DB_classification_6065 | null | null | CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O | null | null | 0 | InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17+,25+/m1/s1 | null | R24| | training | null | 71 | 80 |
B3DB_classification_6066 | null | null | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O | null | null | 0 | InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21-,26-/m0/s1 | null | R24| | training | null | 71 | 80 |
B3DB_classification_6067 | schembl16606206 | (7s,9s)-9-acetyl-7-[(2r,4s,5r,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O | 15,573,192 | null | 0 | InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21-,26-/m0/s1 | null | R24| | training | null | 71 | 80 |
B3DB_classification_6274 | null | null | CCOC(OCC)C(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O | null | null | 0 | InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3/t14-,17-,19+,21-,26-,33-/m1/s1 | null | R24| | training | null | 71 | 80 |
B3DB_classification_6303 | null | null | CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC | null | null | 0 | InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19+,20-,24-,27-,28-,29+,30+,31+,35-,39-,... | null | R24| | training | null | 71 | 80 |
B3DB_classification_6328 | null | null | CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@@H](O[C@H]3C[C@H]4O[C@H]5CC(=O)[C@@H](C)O[C@H]5O[C@@H]4[C@@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@H](N(C)C)[C@@H](O)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O | null | null | 0 | InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19-,20+,21+,22... | null | R24| | training | null | 71 | 80 |
B3DB_classification_6538 | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 | null | null | 0 | InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/b36-16+/t15-,20+,22-,23+,28+,34+/m1/s1 | null | R24| | training | null | 71 | 80 |
B3DB_classification_6539 | chembl3351107 | (7s,9s)-7-[(2s,4r,5s,6r)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 | 15,558,402 | null | 0 | InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15+,17-,22-,27+/m1/s1 | null | R24| | training | null | 71 | 80 |
B3DB_classification_6540 | (2s)-2-amino-n-[(2s,3r,4r,6s)-3-hydroxy-2-methyl-6-[[(1s,3r)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]oxan-4-yl]-4-methylpentanamide | (2s)-2-amino-n-[(2s,3r,4r,6s)-3-hydroxy-2-methyl-6-[[(1s,3r)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]oxan-4-yl]-4-methylpentanamide | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H](C)O1 | 5,746,195 | null | 0 | InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43)/t14-,17-,18+,20-,22+,27-,33+/m0/s1 | null | R24| | training | null | 71 | 80 |
B3DB_classification_6541 | (7s,9r)-7-[(2r,4r,6s)-4-amino-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | (7s,9r)-7-[(2r,4r,6s)-4-amino-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)C[C@H](C)O1 | 6,101,842 | null | 0 | InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11-,12+,16-,18+,27+/m0/s1 | null | R24| | training | null | 71 | 80 |
B3DB_classification_6542 | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O[C@@H]2CCCCO2)[C@@H](C)O1 | null | null | 0 | InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17+,19+,21-,22-,31+,32-/m1/s1 | null | R24| | training | null | 71 | 80 |
B3DB_classification_6543 | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 | null | null | 0 | InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16+,17-,22-,27-/m1/s1 | null | R24| | training | null | 71 | 80 |
B3DB_classification_6544 | (7r,9r)-9-[(1s)-1,2-dihydroxyethyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | (7r,9r)-9-[(1s)-1,2-dihydroxyethyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@@H](O)CO)C[C@H]3O | 124,389,688 | null | 0 | InChI=1S/C21H20O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,12,22-24,26-27,29H,5-7H2,1H3/t10-,12+,21-/m1/s1 | null | R24| | training | null | 71 | 80 |
B3DB_classification_6638 | null | null | C[C@H]1O[C@@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O | null | null | 0 | InChI=1S/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3/t10-,14-,15-,17+,21-,26+/m1/s1 | null | R24| | training | null | 71 | 80 |
B3DB_classification_6944 | (7r,9s)-9-amino-9-acetyl-7-[(2-deoxy-beta-d-erythro-pentopyranosyl)oxy]-7,8,9,10-tetrahydro-6,11-dihydroxynaphthacene-5,12-dione | (7r,9s)-9-acetyl-9-amino-7-[(2s,4s,5r)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-8,10-dihydro-7h-tetracene-5,12-dione | CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O | 100,953,314 | null | 0 | InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16+,17-,25-/m0/s1 | null | R27|R30| | training | null | 71 | 80 |
B3DB_classification_6946 | carubicin | null | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O | null | null | 0 | InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13+,15+,16-,21-,26+/m1/s1 | null | R27|R30| | training | null | 71 | 80 |
B3DB_classification_6947 | zinc253636932 | (7s,9s)-9-acetyl-7-[(2s,4s,5s,6r)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O | 15,573,189 | null | 0 | InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15+,16+,17-,21-,26+/m1/s1 | null | R27|R30| | training | null | 71 | 80 |
B3DB_classification_7180 | detorubicin | [2-[(2s,4r)-4-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxoethyl] 2,2-diethoxyacetate | CCOC(OCC)C(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O | 99,709,769 | null | 0 | InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3/t14-,17-,19+,21-,26+,33-/m0/s1 | null | R27|R30| | training | null | 71 | 80 |
B3DB_classification_7204 | aclarubicin | null | CC[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@H](O)[C@@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC | null | null | 0 | InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24+,27-,28+,29-,30-,31-,35-,39-,... | null | R27|R30| | training | null | 71 | 80 |
B3DB_classification_7205 | rodorubicin | null | CC[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@H]4O[C@H]5CC(=O)[C@H](C)O[C@H]5O[C@H]4[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@@H](N(C)C)[C@H](O)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O | null | null | 0 | InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19-,20-,21-,22... | null | R27|R30| | training | null | 71 | 80 |
B3DB_classification_7444 | leurubicin | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](NC(=O)[C@H](N)CC(C)C)[C@H](O)[C@H](C)O1 | null | null | 0 | InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43)/t14-,17+,18+,20+,22-,27+,33+/m0/s1 | null | R27|R30| | training | null | 71 | 80 |
B3DB_classification_7445 | esorubicin | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@H](N)C[C@H](C)O1 | null | null | 0 | InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11-,12+,16+,18-,27+/m0/s1 | null | R27|R30| | training | null | 71 | 80 |
B3DB_classification_7446 | pirarubicin | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@H](N)[C@@H](O[C@H]2CCCCO2)[C@H](C)O1 | null | null | 0 | InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19+,21-,22-,31-,32+/m0/s1 | null | R27|R30| | training | null | 71 | 80 |
B3DB_classification_7447 | doxorubicin (epirubicin) | (7r,9r)-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | 15,558,394 | null | 0 | InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15+,17-,22+,27+/m0/s1 | null | R27|R30| | training | null | 71 | 80 |
B3DB_classification_7448 | zorubicin | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=NNC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | null | null | 0 | InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/t15-,20-,22+,23-,28+,34+/m0/s1 | null | R27|R30| | training | null | 71 | 80 |
B3DB_classification_7449 | daunorubicin | (7r,9r)-9-acetyl-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | 12,309,101 | null | 0 | InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16+,17-,22+,27+/m0/s1 | null | R27|R30| | training | null | 71 | 80 |
B3DB_classification_7450 | adriamycinol-aglycone | (7s,9r)-9-[(1r)-1,2-dihydroxyethyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@H](O)CO)C[C@@H]3O | 124,307,326 | null | 0 | InChI=1S/C21H20O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,12,22-24,26-27,29H,5-7H2,1H3/t10-,12+,21+/m0/s1 | null | R27|R30| | training | null | 71 | 80 |
B3DB_classification_7557 | medorubicin | null | C[C@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O | null | null | 0 | InChI=1S/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3/t10-,14+,15+,17-,21-,26+/m1/s1 | null | R27|R30| | training | null | 71 | 80 |
B3DB_classification_170 | omeprazole | 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1h-benzimidazole | COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1 | 4,594 | -0.82 | 1 | InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) | null | R4|R11|R21|R25|R27|R43|R46|R47|R2|R2|R8|R40| | training | null | 72 | 6 |
B3DB_classification_5039 | omeprazole | 6-methoxy-2-[(r)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1h-benzimidazole | COc1ccc2nc([S@+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1 | 9,579,578 | null | 0 | InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m1/s1 | null | R9|R24|R27| | training | null | 72 | 6 |
B3DB_classification_5331 | lansoprazole | 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1h-benzimidazole | Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1 | 3,883 | null | 0 | InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) | null | R14|R15|R23| | training | null | 72 | 6 |
B3DB_classification_5824 | ilaprazole | 2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-6-pyrrol-1-yl-1h-benzimidazole | COc1ccnc(C[S+]([O-])c2nc3ccc(-n4cccc4)cc3[nH]2)c1C | 214,351 | null | 0 | InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22) | null | R23| | training | null | 72 | 6 |
B3DB_classification_7592 | schembl6439453 | 2-[[5-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1h-benzimidazole | Cc1cnc(C[S+]([O-])c2nc3ccccc3[nH]2)cc1OCC(F)(F)F | 13,654,780 | null | 1 | InChI=1S/C16H14F3N3O2S/c1-10-7-20-11(6-14(10)24-9-16(17,18)19)8-25(23)15-21-12-4-2-3-5-13(12)22-15/h2-7H,8-9H2,1H3,(H,21,22) | null | R27| | training | null | 72 | 6 |
B3DB_classification_7785 | pantoprazole | 6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1h-benzimidazole | COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC | 4,679 | null | 0 | InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) | null | R14|R15|R23|R27| | training | null | 72 | 6 |
B3DB_classification_173 | aciclovir | 2-amino-9-(2-hydroxyethoxymethyl)-3h-purin-6-one | Nc1nc(=O)c2ncn(COCCO)c2[nH]1 | 135,398,513 | -0.8 | 1 | InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) | null | R21|R25|R27|R43|R46|R47|R8|R2|R2|R27|R40|R50|R18|R26|R27| | training | null | 73 | 13 |
B3DB_classification_1271 | rociclovir | 9-[1,3-di(propan-2-yloxy)propan-2-yloxymethyl]purin-2-amine | CC(C)OCC(COC(C)C)OCn1cnc2cnc(N)nc21 | 65,905 | null | 1 | InChI=1S/C15H25N5O3/c1-10(2)21-6-12(7-22-11(3)4)23-9-20-8-18-13-5-17-15(16)19-14(13)20/h5,8,10-12H,6-7,9H2,1-4H3,(H2,16,17,19) | -1 | R1|R13|R19|R6|R27|R27|R27|R30|R30| | training | null | 73 | 13 |
B3DB_classification_1275 | valganciclovir | [2-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]-3-hydroxypropyl] (2s)-2-amino-3-methylbutanoate | CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21 | 135,413,535 | null | 1 | InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 73 | 13 |
B3DB_classification_2356 | buciclovir | 2-amino-9-[(3r)-3,4-dihydroxybutyl]-1h-purin-6-one | Nc1nc2c(ncn2CC[C@@H](O)CO)c(=O)[nH]1 | 135,410,214 | null | 1 | InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)/t5-/m1/s1 | -1 | R1|R6|R24|R27|R30| | training | null | 73 | 13 |
B3DB_classification_2358 | desciclovir | 2-[(2-aminopurin-9-yl)methoxy]ethanol | Nc1ncc2ncn(COCCO)c2n1 | 55,256 | null | 1 | InChI=1S/C8H11N5O2/c9-8-10-3-6-7(12-8)13(4-11-6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,12) | -1 | R1|R13|R19|R6|R27|R27|R27|R30|R30| | training | null | 73 | 13 |
B3DB_classification_2826 | valganciclovir, (s)- | [(2s)-2-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]-3-hydroxypropyl] (2s)-2-amino-3-methylbutanoate | CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 | 135,564,719 | null | 1 | InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8-,9-/m0/s1 | -1 | R13| | training | null | 73 | 13 |
B3DB_classification_3712 | buciclovir | 2-amino-9-[(3s)-3,4-dihydroxybutyl]-1h-purin-6-one | Nc1nc2c(ncn2CC[C@H](O)CO)c(=O)[nH]1 | 135,415,611 | null | 1 | InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)/t5-/m0/s1 | -1 | R13|R27|R30| | training | null | 73 | 13 |
B3DB_classification_4629 | buciclovir | 2-amino-9-(3,4-dihydroxybutyl)-1h-purin-6-one | Nc1nc2c(ncn2CCC(O)CO)c(=O)[nH]1 | 135,415,612 | null | 1 | InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17) | -1 | R19|R27| | training | null | 73 | 13 |
B3DB_classification_5589 | entecavir | 2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1h-purin-6-one | C=C1C(CO)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21 | 135,605,572 | null | 0 | InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20) | null | R23| | training | null | 73 | 13 |
B3DB_classification_6039 | [2-(acetyloxymethyl)-4-(2-amino-3,6-dihydropurin-9-yl)butyl] acetate | [2-(acetyloxymethyl)-4-(2-amino-3,6-dihydropurin-9-yl)butyl] acetate | CC(=O)OCC(CCn1cnc2c1NC(N)=NC2)COC(C)=O | 4,713,249 | null | 1 | InChI=1S/C14H21N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h8,11H,3-7H2,1-2H3,(H3,15,16,18) | null | R24| | training | null | 73 | 13 |
B3DB_classification_6105 | 9-[1,3-di(propan-2-yloxy)propan-2-yloxymethyl]-3,6-dihydropurin-2-amine | 9-[1,3-di(propan-2-yloxy)propan-2-yloxymethyl]-3,6-dihydropurin-2-amine | CC(C)OCC(COC(C)C)OCn1cnc2c1NC(N)=NC2 | 511,883 | null | 1 | InChI=1S/C15H27N5O3/c1-10(2)21-6-12(7-22-11(3)4)23-9-20-8-18-13-5-17-15(16)19-14(13)20/h8,10-12H,5-7,9H2,1-4H3,(H3,16,17,19) | null | R24| | training | null | 73 | 13 |
B3DB_classification_6108 | unii-h61chr8d70 | [(2r)-2-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]-3-hydroxypropyl] (2s)-2-amino-3-methylbutanoate | CC(C)[C@H](N)C(=O)OC[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 | 135,483,663 | null | 1 | InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8-,9+/m1/s1 | null | R24|R27|R30| | training | null | 73 | 13 |
B3DB_classification_6699 | 2-amino-9-[(2-hydroxyethoxy)methyl]-6,9-dihydro-1h-purine | 2-[(2-amino-3,6-dihydropurin-9-yl)methoxy]ethanol | NC1=NCc2ncn(COCCO)c2N1 | 129,869,467 | null | 1 | InChI=1S/C8H13N5O2/c9-8-10-3-6-7(12-8)13(4-11-6)5-15-2-1-14/h4,14H,1-3,5H2,(H3,9,10,12) | null | R24| | training | null | 73 | 13 |
B3DB_classification_174 | tiotidine (skb10, y-g10) | 1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine | CN/C(=N\CCSCc1csc(NC(=N)N)n1)NC#N | 50,287 | -0.8 | 1 | InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18) | null | R27|R3|R11|R12|R18|R21|R25|R26|R27|R36|R38|R39|R41|R43|R46|R47|R48|R49|R4|R2|R2|R8|R40|R5| | training | null | 74 | 1 |
B3DB_classification_175 | penicillic acid | (2z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid | C=C(C)C(=O)/C(=C/C(=O)O)OC | 1,268,111 | -0.8 | 1 | InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4- | null | R20| | training | null | 75 | 2 |
B3DB_classification_184 | penicillic acid | (2e)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid | C=C(C)C(=O)/C(=C\C(=O)O)OC | 5,385,314 | -0.79 | 1 | InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4+ | null | R2|R2|R25|R46| | training | null | 75 | 2 |
B3DB_classification_176 | chembl213760 | 5-(4-ethylphenyl)-13-[methyl(2-pyridin-2-ylethyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one | CCc1ccc(-n2cnc3c(sc4nccc(N(C)CCc5ccccn5)c43)c2=O)cc1 | 44,416,780 | -0.8 | 1 | InChI=1S/C25H23N5OS/c1-3-17-7-9-19(10-8-17)30-16-28-22-21-20(11-14-27-24(21)32-23(22)25(30)31)29(2)15-12-18-6-4-5-13-26-18/h4-11,13-14,16H,3,12,15H2,1-2H3 | null | R2|R2|R25|R46| | training | null | 76 | 4 |
B3DB_classification_289 | chembl385336 | 13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one | CCc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1 | 11,530,404 | -0.47 | 1 | InChI=1S/C19H18N4OS/c1-4-12-5-7-13(8-6-12)23-11-21-16-15-14(22(2)3)9-10-20-18(15)25-17(16)19(23)24/h5-11H,4H2,1-3H3 | null | R2|R2|R20|R25|R27|R46| | training | null | 76 | 4 |
B3DB_classification_798 | chembl225032 | 5-cycloheptyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one | CN(C)c1ccnc2sc3c(=O)n(C4CCCCCC4)cnc3c12 | 11,537,456 | 0.43 | 1 | InChI=1S/C18H22N4OS/c1-21(2)13-9-10-19-17-14(13)15-16(24-17)18(23)22(11-20-15)12-7-5-3-4-6-8-12/h9-12H,3-8H2,1-2H3 | null | R20| | training | chemical name corrected | 76 | 4 |
B3DB_classification_799 | 869802-58-4 | 5-(azepan-1-yl)-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one | CN(C)c1ccnc2sc3c(=O)n(N4CCCCCC4)cnc3c12 | 11,559,235 | 0.43 | 1 | InChI=1S/C17H21N5OS/c1-20(2)12-7-8-18-16-13(12)14-15(24-16)17(23)22(11-19-14)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10H2,1-2H3 | null | R2|R2|R25|R27|R46| | training | null | 76 | 4 |
B3DB_classification_179 | colchicine | n-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5h-benzo[a]heptalen-7-yl)acetamide | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | 2,833 | -0.8 | 1 | InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) | null | R2|R2|R25|R46| | training | null | 77 | 3 |
B3DB_classification_2033 | colchicine | n-[(7s)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5h-benzo[a]heptalen-7-yl]acetamide | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 6,167 | null | 0 | InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 | -1 | R1|R13|R6|R9|R15|R27|R30|R34| | training | null | 77 | 3 |
B3DB_classification_6513 | (r)-colchicine | n-[(7r)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5h-benzo[a]heptalen-7-yl]acetamide | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2 | 53,278 | null | 0 | InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1 | null | R24|R27|R30| | training | null | 77 | 3 |
B3DB_classification_185 | irie-16c | 4-[(1-acetylpiperidin-4-yl)methoxy]-2-cyano-n-methyl-6-(spiro[3.5]nonan-7-ylmethylamino)pyrimidine-5-carboxamide | CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C(C)=O)CC1 | 44,579,173 | -0.79 | 1 | InChI=1S/C25H36N6O3/c1-17(32)31-12-6-19(7-13-31)16-34-24-21(23(33)27-2)22(29-20(14-26)30-24)28-15-18-4-10-25(11-5-18)8-3-9-25/h18-19H,3-13,15-16H2,1-2H3,(H,27,33)(H,28,29,30) | null | R27|R18|R26| | training | null | 78 | 6 |
B3DB_classification_221 | chembl476130 | 2-cyano-n-methyl-4-(piperidin-4-ylmethoxy)-6-(spiro[3.5]nonan-7-ylmethylamino)pyrimidine-5-carboxamide | CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCNCC1 | 44,579,171 | -0.67 | 1 | InChI=1S/C23H34N6O2/c1-25-21(30)19-20(27-14-16-3-9-23(10-4-16)7-2-8-23)28-18(13-24)29-22(19)31-15-17-5-11-26-12-6-17/h16-17,26H,2-12,14-15H2,1H3,(H,25,30)(H,27,28,29) | null | R18|R26|R27| | training | null | 78 | 6 |
B3DB_classification_381 | chembl478224 | 2-cyano-n-methyl-4-(spiro[3.5]nonan-7-ylmethylamino)-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyrimidine-5-carboxamide | CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OC1CC(C)(C)NC(C)(C)C1 | 44,579,172 | -0.24 | 1 | InChI=1S/C26H40N6O2/c1-24(2)13-18(14-25(3,4)32-24)34-23-20(22(33)28-5)21(30-19(15-27)31-23)29-16-17-7-11-26(12-8-17)9-6-10-26/h17-18,32H,6-14,16H2,1-5H3,(H,28,33)(H,29,30,31) | null | R18|R26|R27| | training | null | 78 | 6 |
B3DB_classification_594 | irie-16a | 2-cyano-n-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methoxy]-6-(spiro[3.5]nonan-7-ylmethylamino)pyrimidine-5-carboxamide | CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C(C)C)CC1 | 44,579,123 | 0.08 | 1 | InChI=1S/C26H40N6O2/c1-18(2)32-13-7-20(8-14-32)17-34-25-22(24(33)28-3)23(30-21(15-27)31-25)29-16-19-5-11-26(12-6-19)9-4-10-26/h18-20H,4-14,16-17H2,1-3H3,(H,28,33)(H,29,30,31) | null | R18|R26|R27| | training | null | 78 | 6 |
B3DB_classification_755 | chembl515025 | 2-cyano-n-methyl-4-[(1-methylpiperidin-4-yl)methoxy]-6-(spiro[3.5]nonan-7-ylmethylamino)pyrimidine-5-carboxamide | CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C)CC1 | 44,579,121 | 0.37 | 1 | InChI=1S/C24H36N6O2/c1-26-22(31)20-21(27-15-17-4-10-24(11-5-17)8-3-9-24)28-19(14-25)29-23(20)32-16-18-6-12-30(2)13-7-18/h17-18H,3-13,15-16H2,1-2H3,(H,26,31)(H,27,28,29) | null | R18|R26|R27| | training | null | 78 | 6 |
B3DB_classification_898 | irie-13b | 2-cyano-4-(2-hydroxyethoxy)-n-methyl-6-(spiro[3.5]nonan-7-ylmethylamino)pyrimidine-5-carboxamide | CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCO | 25,030,810 | 0.7 | 1 | InChI=1S/C19H27N5O3/c1-21-17(26)15-16(23-14(11-20)24-18(15)27-10-9-25)22-12-13-3-7-19(8-4-13)5-2-6-19/h13,25H,2-10,12H2,1H3,(H,21,26)(H,22,23,24) | null | R18|R26|R27| | training | null | 78 | 6 |
B3DB_classification_187 | cyclosporine a | 30-ethyl-33-[(e)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,6,9,18,24-pentakis(2-methylpropyl)-21-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone | C/C=C/C(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N1C | 22,184,393 | -0.78 | 1 | InChI=1S/C62H111N11O12/c1-25-27-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-49(74)68(19)44(28-34(3)4)55(78)66-50(39(13)14)62(85)69(20)45(29-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(30-36(7)8)59(82)71(22)47(31-37(9)10)60(83)72(23)48(32-38(11)12)61(84)73(51)24/h25,27,34-48,50-52,75H,26,28-33H2,1-24H3,(H,63,... | null | R40| | training | null | 79 | 8 |
B3DB_classification_188 | cyclosporine a | null | C/C=C/[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | null | -0.78 | 1 | InChI=1S/C62H111N11O12/c1-25-27-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-49(74)68(19)44(28-34(3)4)55(78)66-50(39(13)14)62(85)69(20)45(29-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(30-36(7)8)59(82)71(22)47(31-37(9)10)60(83)72(23)48(32-38(11)12)61(84)73(51)24/h25,27,34-48,50-52,75H,26,28-33H2,1-24H3,(H,63,... | null | R25| | training | null | 79 | 8 |
B3DB_classification_189 | cyclosporin a | (3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-30-ethyl-33-[(e,1r,2r)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,6,9,18,24-pentakis(2-methylpropyl)-21-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone | C/C=C/[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 6,434,601 | -0.78 | 1 | InChI=1S/C62H111N11O12/c1-25-27-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-49(74)68(19)44(28-34(3)4)55(78)66-50(39(13)14)62(85)69(20)45(29-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(30-36(7)8)59(82)71(22)47(31-37(9)10)60(83)72(23)48(32-38(11)12)61(84)73(51)24/h25,27,34-48,50-52,75H,26,28-33H2,1-24H3,(H,63,... | null | R21| | training | null | 79 | 8 |
B3DB_classification_190 | cyclosporin a | 30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone | CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C | 2,909 | -0.78 | 1 | InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,... | null | R27| | training | null | 79 | 8 |
B3DB_classification_208 | cyclosporin a | 30-ethyl-33-[(e)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone | C/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C | 5,280,754 | -0.7 | 1 | InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,... | null | R47| | training | null | 79 | 8 |
B3DB_classification_830 | cyclosporin a | (3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-30-ethyl-33-[(e,1r,2r)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 5,284,373 | 0.52 | 1 | InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,... | null | R20| | training | null | 79 | 8 |
B3DB_classification_5979 | null | null | C/C=C/C[C@H](C)[C@@H](O)[C@@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | null | null | 0 | InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,... | null | R24| | training | null | 79 | 8 |
B3DB_classification_6840 | cyclosporina (ciclosporin) | null | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | null | null | 0 | InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,... | null | R27|R30| | training | null | 79 | 8 |
B3DB_classification_195 | indinavir | 1-[4-benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1h-inden-1-yl)amino]-5-oxopentyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide | CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O | 3,706 | -0.74 | 1 | InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45) | null | R46|R2|R2|R12|R25|R35|R41|R3|R38|R40|R27|R36|R43|R47|R4| | training | null | 80 | 4 |
B3DB_classification_2776 | null | null | CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2CC1O | null | null | 1 | InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29-,31-,32?,33-/m0/s1 | -1 | R13| | training | null | 80 | 4 |
B3DB_classification_6078 | ks-00002ww2 | (2r)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2s)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]amino]-5-oxopentyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide | CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O | 131,632,872 | null | 0 | InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31-,32+,33+/m1/s1 | null | R24| | training | null | 80 | 4 |
B3DB_classification_6957 | indinavir | null | CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[C@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O | null | null | 0 | InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29-,31-,32+,33+/m1/s1 | null | R27|R30| | training | null | 80 | 4 |
B3DB_classification_201 | roscovitine | 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol | CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 | 5,097 | -0.72 | 1 | InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24) | null | R18|R26|R27| | training | null | 81 | 1 |
B3DB_classification_206 | 6-mercaptopurine | 3,7-dihydropurine-6-thione | S=c1nc[nH]c2nc[nH]c12 | 667,490 | -0.71 | 1 | InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) | null | R18|R26|R27| | training | null | 82 | 2 |
B3DB_classification_2354 | thioguanine | 2-amino-3,7-dihydropurine-6-thione | Nc1nc(=S)c2[nH]cnc2[nH]1 | 2,723,601 | null | 0 | InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) | -1 | R1|R13|R14|R15|R23|R27|R30| | training | null | 82 | 2 |
B3DB_classification_209 | quinidine | null | C=CC1C[C@@H]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | null | -0.7 | 1 | InChI=1S/C21H25NO2/c1-3-13-10-15-5-4-14(13)11-18(15)21(23)17-8-9-22-20-7-6-16(24-2)12-19(17)20/h3,6-9,12-15,18,21,23H,1,4-5,10-11H2,2H3/t13?,14-,15-,18-,21-/m0/s1 | null | R18|R26|R27| | training | null | 83 | 14 |
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