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_592 | vinblastine | null | CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@](CC)(C45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2)C1 | null | 0.07 | 1 | InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37?,38?,39+,42+,43+,44+,45+,46-/m0/s1 | null | R25| | training | null | 52 | 19 |
B3DB_classification_1688 | vindesine | methyl (13s,15s,17s)-13-[(1r,9r,10s,11r,12r,19r)-10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate | CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | 40,839 | null | 0 | InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s... | -1 | R1|R6|R23|R27|R30| | training | null | 52 | 19 |
B3DB_classification_2983 | null | null | CCC1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3C(O)(C(=O)OC)[C@@H](OC(C)=O)C5(CC)C=CCN6CCC43[C@H]65)C2)C1 | null | null | 1 | InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42?,43?,44?,45?,46?/m1/s1 | -1 | R13| | training | null | 52 | 19 |
B3DB_classification_2984 | null | null | CCC1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3C(O)(C(N)=O)[C@@H](O)C5(CC)C=CCN6CCC43[C@H]65)C2)C1 | null | null | 0 | InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34-,35+,36+,39?,40?,41?,42?,43?/m1/s... | -1 | R13| | training | null | 52 | 19 |
B3DB_classification_2985 | null | null | CCC1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3C(O)(C(=O)OC)[C@@H](OC(C)=O)C5(CC)C=CCN6CCC43[C@H]65)C2)C1 | null | null | 0 | InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39+,42?,43?,44?,45?,46?... | -1 | R13| | training | null | 52 | 19 |
B3DB_classification_4360 | desacetylvinblastine amide | methyl 13-(10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate | CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(N)=O)C(O)C5(CC)C=CCN6CCC43C65)C2)C1 | 429,017 | null | 0 | InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50) | -1 | R19|R27| | training | null | 52 | 19 |
B3DB_classification_4836 | vinblastine | methyl (9r,10s,11r,12r,19r)-11-acetyloxy-12-ethyl-4-[(15s,17s)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate | CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2)C1 | 73,896,882 | null | 0 | InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44?,45?,46+/m1/s1 | null | R6| | training | null | 52 | 19 |
B3DB_classification_5468 | vinorelbine | methyl (1r,9r,10s,11r,12r,19r)-11-acetyloxy-12-ethyl-4-[(12s,14r)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate | CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 | 5,311,497 | null | 0 | InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1 | null | R15| | training | null | 52 | 19 |
B3DB_classification_5685 | vinorelbine | null | CCC12C=CCN3CCC4(c5cc(C6(C(=O)OC)CC7C=C(C)CN(C7)c7c6[nH]c6ccccc76)c(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32 | null | null | 0 | InChI=1S/C43H50N4O8/c1-8-40-14-11-16-46-17-15-41(35(40)46)28-19-29(32(52-5)20-31(28)45(4)36(41)43(51,39(50)54-7)37(40)55-25(3)48)42(38(49)53-6)21-26-18-24(2)22-47(23-26)33-27-12-9-10-13-30(27)44-34(33)42/h9-14,18-20,26,35-37,44,51H,8,15-17,21-23H2,1-7H3 | null | R23| | training | null | 52 | 19 |
B3DB_classification_6302 | null | null | CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1 | null | null | 0 | InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36+,39+,40+,41-,42-,43-/m0/s... | null | R24| | training | null | 52 | 19 |
B3DB_classification_6310 | null | null | CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1 | null | null | 0 | InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38-,39+,42-,43+,44-,45-,46-/m1/s1 | null | R24| | training | null | 52 | 19 |
B3DB_classification_6311 | null | null | CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1 | null | null | 0 | InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38-,39+,42-,43+,44-,45-,46-... | null | R24| | training | null | 52 | 19 |
B3DB_classification_7207 | vinblastine | null | CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1 | null | null | 0 | InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38-,39+,42-,43+,44+,45+,46+/m1/s1 | null | R27|R30| | training | null | 52 | 19 |
B3DB_classification_7208 | vindesine | null | CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1 | null | null | 0 | InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34-,35-,36-,39-,40+,41+,42+,43+/m1/s... | null | R27|R30| | training | null | 52 | 19 |
B3DB_classification_7209 | vincristine | null | CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1 | null | null | 0 | InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38-,39+,42-,43+,44+,45+,46+... | null | R27|R30| | training | null | 52 | 19 |
B3DB_classification_131 | ivermectin | 6'-butan-2-yl-21,24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one | CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2 | 4,330,618 | -1 | 1 | InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3 | null | R47| | training | null | 53 | 9 |
B3DB_classification_785 | ivermectin 1a | null | CC[C@H](C)[C@H]1O[C@@]2(CC[C@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)C=CC=C3COC4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | null | 0.4 | 1 | InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/t25-,26+,28+,30-,31-,33+,34-,35-,36-,... | null | R25| | training | null | 53 | 9 |
B3DB_classification_1459 | eqvalan | (1r,5's,6r,6'r,8r,10e,12s,13s,14e,16e,20r,21r,24s)-6'-butan-2-yl-21,24-dihydroxy-12-[(2r,4s,5s,6s)-5-[(4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one;(1r,5's,6r,6... | CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)CC1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](OC4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.CO[C@H]1CC(O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4CC(C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C... | 6,435,110 | null | 0 | InChI=1S/C48H74O14.C47H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(4... | -1 | R1|R27|R30| | training | null | 53 | 9 |
B3DB_classification_3398 | null | null | CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](O[C@@H]3/C(C)=C/C[C@H]4C[C@@H](CC5(CC[C@H](C)[C@H](C(C)C)O5)O4)OC(=O)[C@H]4C=C(C)[C@H](O)[C@@H]5OC/C(=C\C=C\[C@@H]3C)C45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O | null | null | 0 | InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32-,... | -1 | R13| | training | null | 53 | 9 |
B3DB_classification_4524 | 70209-81-3 | 21,24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one | COC1CC(OC2C(C)OC(OC3C(C)=CCC4CC(CC5(CCC(C)C(C(C)C)O5)O4)OC(=O)C4C=C(C)C(O)C5OCC(=CC=CC3C)C45O)CC2OC)OC(C)C1O | 5,201,207 | null | 0 | InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3 | -1 | R19|R27| | training | null | 53 | 9 |
B3DB_classification_4903 | ivermectin-ii | (1r,4s,5's,6r,6'r,8r,12s,13s,20r,21r,24s)-21,24-dihydroxy-12-[(2r,4s,5s,6s)-5-[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one | CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C(C)=CC[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O | 3,001,671 | null | 0 | InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38... | null | R6| | training | null | 53 | 9 |
B3DB_classification_6502 | null | null | CO[C@H]1C[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3/C(C)=C\C[C@@H]4C[C@@H](C[C@@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@@H]5OC/C(=C\C=C\[C@H]3C)[C@@]45O)C[C@H]2OC)O[C@@H](C)[C@@H]1O | null | null | 0 | InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14-,31-13+/t25-,27+,29+,30-,32-,... | null | R24| | training | null | 53 | 9 |
B3DB_classification_7190 | null | null | CC[C@@H](C)[C@H]1[C@H](C)[C@H]2C[C@]3(C[C@@H]4C[C@H](C/C=C(/C)[C@@H](O[C@@H]5C[C@@H](OC)[C@@H](O[C@H]6C[C@@H](OC)[C@@H](O)[C@H](C)O6)[C@H](C)O5)[C@@H](C)C=CC=C5CO[C@@H]6[C@@H](O)C(C)=C[C@H](C(=O)O4)[C@]56O)O3)O[C@H]21 | null | null | 1 | InChI=1S/C49H74O14/c1-11-24(2)40-28(6)34-22-48(63-45(34)40)21-33-18-32(62-48)16-15-26(4)43(25(3)13-12-14-31-23-56-46-41(50)27(5)17-35(47(52)59-33)49(31,46)53)60-39-20-37(55-10)44(30(8)58-39)61-38-19-36(54-9)42(51)29(7)57-38/h12-15,17,24-25,28-30,32-46,50-51,53H,11,16,18-23H2,1-10H3/b13-12?,26-15-,31-14?/t24-,25+,28-,29... | null | R27| | training | null | 53 | 9 |
B3DB_classification_7398 | eqvalan (ivermectin-ii) | null | CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](O[C@H]3C(C)=CC[C@H]4C[C@H](C[C@]5(CC[C@H](C)[C@H](C(C)C)O5)O4)OC(=O)[C@H]4C=C(C)[C@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@]45O)C[C@H]2OC)O[C@H](C)[C@@H]1O | null | null | 0 | InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/t25-,27-,29+,30-,32-,33+,34+,35-,36+,37-,38... | null | R27|R30| | training | null | 53 | 9 |
B3DB_classification_132 | chembl68445 | 2-[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]oxyacetic acid | CCC(NC(=O)c1c(OCC(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 16,207,207 | -1 | 1 | InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31) | null | R18|R26|R27| | training | null | 54 | 19 |
B3DB_classification_713 | null | null | CCC(NC(=O)c1c(C)c(-c2ccccc2)cc2ccccc12)c1ccccc1 | null | 0.3 | 1 | InChI=1S/C27H25NO/c1-3-25(21-14-8-5-9-15-21)28-27(29)26-19(2)24(20-12-6-4-7-13-20)18-22-16-10-11-17-23(22)26/h4-18,25H,3H2,1-2H3,(H,28,29) | null | R35| | training | null | 54 | 19 |
B3DB_classification_714 | sb-222200 | 3-methyl-2-phenyl-n-(1-phenylpropyl)quinoline-4-carboxamide | CCC(NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 3,946,663 | 0.3 | 1 | InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29) | null | R3|R12|R18|R21|R25|R26|R27|R27|R36|R38|R41|R43|R46|R47|R49|R2|R2|R8|R27|R40| | training | null | 54 | 19 |
B3DB_classification_717 | sb222200 | 3-methyl-2-phenyl-n-[(1s)-1-phenylpropyl]quinoline-4-carboxamide | CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 6,604,009 | 0.3 | 1 | InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1 | null | R11|R17|R48| | training | null | 54 | 19 |
B3DB_classification_1670 | skb-i | null | CC[C@H](NC(=O)c1c(Cn2ccnc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | null | null | 0 | InChI=1S/C29H26N4O/c1-2-25(21-11-5-3-6-12-21)32-29(34)27-23-15-9-10-16-26(23)31-28(22-13-7-4-8-14-22)24(27)19-33-18-17-30-20-33/h3-18,20,25H,2,19H2,1H3,(H,32,34)/t25-/m0/s1 | -1 | R1|R13|R28|R9|R24|R27|R30| | training | null | 54 | 19 |
B3DB_classification_1671 | talnetant | 3-hydroxy-2-phenyl-n-[(1s)-1-phenylpropyl]quinoline-4-carboxamide | CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 5,311,424 | null | 1 | InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1 | -1 | R1|R13|R28|R9|R24|R27|R30| | training | null | 54 | 19 |
B3DB_classification_1672 | sb 235375 | 2-[2-phenyl-4-[[(1s)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetic acid | CC[C@H](NC(=O)c1c(OCC(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 9,846,078 | null | 0 | InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/m0/s1 | -1 | R1|R13|R28|R9|R24|R27|R30| | training | null | 54 | 19 |
B3DB_classification_1673 | skb-e | 4-[2-phenyl-4-[[(1s)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxybutanoic acid | CC[C@H](NC(=O)c1c(OCCCC(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 9,912,474 | null | 0 | InChI=1S/C29H28N2O4/c1-2-23(20-12-5-3-6-13-20)31-29(34)26-22-16-9-10-17-24(22)30-27(21-14-7-4-8-15-21)28(26)35-19-11-18-25(32)33/h3-10,12-17,23H,2,11,18-19H2,1H3,(H,31,34)(H,32,33)/t23-/m0/s1 | -1 | R1|R13|R28|R9|R24|R27|R30| | training | null | 54 | 19 |
B3DB_classification_1674 | chembl2113676 | 3-[3-(dimethylamino)propoxy]-2-phenyl-n-[(1s)-1-phenylpropyl]quinoline-4-carboxamide | CC[C@H](NC(=O)c1c(OCCCN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 10,695,575 | null | 1 | InChI=1S/C30H33N3O2/c1-4-25(22-14-7-5-8-15-22)32-30(34)27-24-18-11-12-19-26(24)31-28(23-16-9-6-10-17-23)29(27)35-21-13-20-33(2)3/h5-12,14-19,25H,4,13,20-21H2,1-3H3,(H,32,34)/t25-/m0/s1 | -1 | R1|R13|R28|R9|R24|R27|R30| | training | null | 54 | 19 |
B3DB_classification_1675 | skb-f | 2-[2-oxo-2-[2-[2-phenyl-4-[[(1s)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylamino]ethyl]benzoic acid | CC[C@H](NC(=O)c1c(OCCNC(=O)Cc2ccccc2C(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 20,679,021 | null | 0 | InChI=1S/C36H33N3O5/c1-2-29(24-13-5-3-6-14-24)39-35(41)32-28-19-11-12-20-30(28)38-33(25-15-7-4-8-16-25)34(32)44-22-21-37-31(40)23-26-17-9-10-18-27(26)36(42)43/h3-20,29H,2,21-23H2,1H3,(H,37,40)(H,39,41)(H,42,43)/t29-/m0/s1 | -1 | R1|R13|R28|R9|R24|R27|R30| | training | null | 54 | 19 |
B3DB_classification_1676 | skb-g | 2-phenyl-n-[(1s)-1-phenylpropyl]-3-[2-[(2-pyridin-2-ylacetyl)amino]ethoxy]quinoline-4-carboxamide | CC[C@H](NC(=O)c1c(OCCNC(=O)Cc2ccccn2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 70,250,504 | null | 0 | InChI=1S/C34H32N4O3/c1-2-28(24-13-5-3-6-14-24)38-34(40)31-27-18-9-10-19-29(27)37-32(25-15-7-4-8-16-25)33(31)41-22-21-36-30(39)23-26-17-11-12-20-35-26/h3-20,28H,2,21-23H2,1H3,(H,36,39)(H,38,40)/t28-/m0/s1 | -1 | R1|R13|R28|R9|R24|R27|R30| | training | null | 54 | 19 |
B3DB_classification_1677 | skb-h | null | CC[C@H](NC(=O)c1c(OCCNC(=O)[C@@H]2CCCN2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | null | null | 0 | InChI=1S/C32H34N4O3/c1-2-25(22-12-5-3-6-13-22)36-32(38)28-24-16-9-10-17-26(24)35-29(23-14-7-4-8-15-23)30(28)39-21-20-34-31(37)27-18-11-19-33-27/h3-10,12-17,25,27,33H,2,11,18-21H2,1H3,(H,34,37)(H,36,38)/t25-,27-/m0/s1 | -1 | R1|R13|R28|R9|R24|R27|R30| | training | null | 54 | 19 |
B3DB_classification_4350 | skb-i | 3-(imidazol-1-ylmethyl)-2-phenyl-n-(1-phenylpropyl)quinoline-4-carboxamide | CCC(NC(=O)c1c(Cn2ccnc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 44,310,680 | null | 0 | InChI=1S/C29H26N4O/c1-2-25(21-11-5-3-6-12-21)32-29(34)27-23-15-9-10-16-26(23)31-28(22-13-7-4-8-14-22)24(27)19-33-18-17-30-20-33/h3-18,20,25H,2,19H2,1H3,(H,32,34) | -1 | R19|R27|R36| | training | null | 54 | 19 |
B3DB_classification_4351 | nalorphine | 3-hydroxy-2-phenyl-n-(1-phenylpropyl)quinoline-4-carboxamide | CCC(NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 133,090 | null | 1 | InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29) | -1 | R19|R27|R36| | training | null | 54 | 19 |
B3DB_classification_4352 | skb-e | 4-[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]oxybutanoic acid | CCC(NC(=O)c1c(OCCCC(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 17,944,894 | null | 0 | InChI=1S/C29H28N2O4/c1-2-23(20-12-5-3-6-13-20)31-29(34)26-22-16-9-10-17-24(22)30-27(21-14-7-4-8-15-21)28(26)35-19-11-18-25(32)33/h3-10,12-17,23H,2,11,18-19H2,1H3,(H,31,34)(H,32,33) | -1 | R19|R27|R36| | training | null | 54 | 19 |
B3DB_classification_4353 | chembl73284 | 3-[3-(dimethylamino)propoxy]-2-phenyl-n-(1-phenylpropyl)quinoline-4-carboxamide | CCC(NC(=O)c1c(OCCCN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 17,825,875 | null | 1 | InChI=1S/C30H33N3O2/c1-4-25(22-14-7-5-8-15-22)32-30(34)27-24-18-11-12-19-26(24)31-28(23-16-9-6-10-17-23)29(27)35-21-13-20-33(2)3/h5-12,14-19,25H,4,13,20-21H2,1-3H3,(H,32,34) | -1 | R19|R27|R36| | training | null | 54 | 19 |
B3DB_classification_4354 | chembl70250 | 2-phenyl-n-(1-phenylpropyl)-3-[2-(pyrrolidine-2-carbonylamino)ethoxy]quinoline-4-carboxamide | CCC(NC(=O)c1c(OCCNC(=O)C2CCCN2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 44,310,697 | null | 0 | InChI=1S/C32H34N4O3/c1-2-25(22-12-5-3-6-13-22)36-32(38)28-24-16-9-10-17-26(24)35-29(23-14-7-4-8-15-23)30(28)39-21-20-34-31(37)27-18-11-19-33-27/h3-10,12-17,25,27,33H,2,11,18-21H2,1H3,(H,34,37)(H,36,38) | -1 | R19|R27|R36| | training | null | 54 | 19 |
B3DB_classification_4355 | chembl305241 | 2-[2-oxo-2-[2-[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]oxyethylamino]ethyl]benzoic acid | CCC(NC(=O)c1c(OCCNC(=O)Cc2ccccc2C(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 21,710,503 | null | 0 | InChI=1S/C36H33N3O5/c1-2-29(24-13-5-3-6-14-24)39-35(41)32-28-19-11-12-20-30(28)38-33(25-15-7-4-8-16-25)34(32)44-22-21-37-31(40)23-26-17-9-10-18-27(26)36(42)43/h3-20,29H,2,21-23H2,1H3,(H,37,40)(H,39,41)(H,42,43) | -1 | R19|R27|R36| | training | null | 54 | 19 |
B3DB_classification_4356 | chembl69942 | 2-phenyl-n-(1-phenylpropyl)-3-[2-[(2-pyridin-2-ylacetyl)amino]ethoxy]quinoline-4-carboxamide | CCC(NC(=O)c1c(OCCNC(=O)Cc2ccccn2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | 21,710,489 | null | 0 | InChI=1S/C34H32N4O3/c1-2-28(24-13-5-3-6-14-24)38-34(40)31-27-18-9-10-19-29(27)37-32(25-15-7-4-8-16-25)33(31)41-22-21-36-30(39)23-26-17-11-12-20-35-26/h3-20,28H,2,21-23H2,1H3,(H,36,39)(H,38,40) | -1 | R19|R27|R36| | training | null | 54 | 19 |
B3DB_classification_134 | cadralazine | null | CCOC(=O)NNc1ccc(N(CC(C)O)C(C)C)nn1 | null | -1 | 1 | InChI=1S/C13H23N5O3/c1-5-21-13(20)17-15-11-6-7-12(16-14-11)18(9(2)3)8-10(4)19/h6-7,9-10,19H,5,8H2,1-4H3,(H,14,15)(H,17,20) | null | R18|R26|R27| | training | null | 55 | 2 |
B3DB_classification_5743 | cadralazine | ethyl n-[[6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl]amino]carbamate | CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1 | 2,515 | null | 0 | InChI=1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19) | null | R23| | training | null | 55 | 2 |
B3DB_classification_135 | compound 17 | n,n-dimethyl-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]acetamide | CN(C)C(=O)Cn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O | 11,003,252 | -1 | 1 | InChI=1S/C21H19N5O2/c1-24(2)19(28)14-26-18(27)12-11-16(22-26)20-17-10-6-7-13-25(17)23-21(20)15-8-4-3-5-9-15/h3-13H,14H2,1-2H3 | null | R2|R2|R4|R8|R40|R47| | training | null | 56 | 5 |
B3DB_classification_336 | schembl8639797 | 2-(2-oxopropyl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one | CC(=O)Cn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O | 11,110,698 | -0.31 | 1 | InChI=1S/C20H16N4O2/c1-14(25)13-24-18(26)11-10-16(21-24)19-17-9-5-6-12-23(17)22-20(19)15-7-3-2-4-8-15/h2-12H,13H2,1H3 | null | R2|R2|R4|R8|R27|R40|R47| | training | null | 56 | 5 |
B3DB_classification_387 | 222722-65-8 | 2-(2-hydroxy-2-methylpropyl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one | CC(C)(O)Cn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O | 10,937,291 | -0.23 | 1 | InChI=1S/C21H20N4O2/c1-21(2,27)14-25-18(26)12-11-16(22-25)19-17-10-6-7-13-24(17)23-20(19)15-8-4-3-5-9-15/h3-13,27H,14H2,1-2H3 | null | R2|R2|R4|R8|R27|R40|R47| | training | null | 56 | 5 |
B3DB_classification_587 | compound 32 | 2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one | CN1CCC(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CC1 | 9,821,511 | 0.06 | 1 | InChI=1S/C23H23N5O/c1-26-15-12-18(13-16-26)28-21(29)11-10-19(24-28)22-20-9-5-6-14-27(20)25-23(22)17-7-3-2-4-8-17/h2-11,14,18H,12-13,15-16H2,1H3 | null | R2|R2|R8|R27|R40|R47|R4| | training | null | 56 | 5 |
B3DB_classification_761 | 141060-39-1 | 6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one | O=c1ccc(-c2c(-c3ccccc3)nn3ccccc23)nn1CCN1CCCCC1 | 10,884,606 | 0.38 | 1 | InChI=1S/C24H25N5O/c30-22-13-12-20(25-29(22)18-17-27-14-6-2-7-15-27)23-21-11-5-8-16-28(21)26-24(23)19-9-3-1-4-10-19/h1,3-5,8-13,16H,2,6-7,14-15,17-18H2 | null | R2|R2|R8|R27|R4|R40| | training | null | 56 | 5 |
B3DB_classification_136 | ac1nfq3w | 2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione | CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O | 4,687,521 | -1 | 1 | InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 | null | R47| | training | null | 57 | 1 |
B3DB_classification_137 | 156154-71-1 | methyl 6-methyl-4-(3-nitroanilino)-2-oxocyclohex-3-ene-1-carboxylate | COC(=O)C1C(=O)C=C(Nc2cccc([N+](=O)[O-])c2)CC1C | 15,186,924 | -1 | 1 | InChI=1S/C15H16N2O5/c1-9-6-11(8-13(18)14(9)15(19)22-2)16-10-4-3-5-12(7-10)17(20)21/h3-5,7-9,14,16H,6H2,1-2H3 | null | R2|R2|R4|R25|R40|R46|R47| | training | null | 58 | 27 |
B3DB_classification_138 | dm-44 | methyl (1s,6r)-6-methyl-4-(3-nitroanilino)-2-oxocyclohex-3-ene-1-carboxylate | COC(=O)[C@@H]1C(=O)C=C(Nc2cccc([N+](=O)[O-])c2)C[C@H]1C | 10,063,598 | -1 | 1 | InChI=1S/C15H16N2O5/c1-9-6-11(8-13(18)14(9)15(19)22-2)16-10-4-3-5-12(7-10)17(20)21/h3-5,7-9,14,16H,6H2,1-2H3/t9-,14+/m1/s1 | null | R8| | training | null | 58 | 27 |
B3DB_classification_150 | 156154-42-6 | methyl 4-(4-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate | COC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1C | 197,322 | -0.95 | 1 | InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3 | null | R4|R47|R2|R2|R8|R40| | training | null | 58 | 27 |
B3DB_classification_304 | dibudipine | ditert-butyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | CC1=C(C(=O)OC(C)(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)(C)C)=C(C)N1 | 10,252,115 | -0.42 | 1 | InChI=1S/C23H30N2O6/c1-13-17(20(26)30-22(3,4)5)19(15-10-9-11-16(12-15)25(28)29)18(14(2)24-13)21(27)31-23(6,7)8/h9-12,19,24H,1-8H3 | null | R18|R26|R27| | training | null | 58 | 27 |
B3DB_classification_428 | 2-oxo-4-[3-(trifluoromethoxy)anilino]-6-methyl-3-cyclohexene-1-carboxylic acid methyl ester | methyl 6-methyl-2-oxo-4-[3-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate | COC(=O)C1C(=O)C=C(Nc2cccc(OC(F)(F)F)c2)CC1C | 15,186,911 | -0.17 | 1 | InChI=1S/C16H16F3NO4/c1-9-6-11(8-13(21)14(9)15(22)23-2)20-10-4-3-5-12(7-10)24-16(17,18)19/h3-5,7-9,14,20H,6H2,1-2H3 | null | R2|R2|R4|R25|R27|R40|R46|R47| | training | null | 58 | 27 |
B3DB_classification_429 | methyl (1s,6r)-6-methyl-2-oxo-4-[3-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate | methyl (1s,6r)-6-methyl-2-oxo-4-[3-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate | COC(=O)[C@@H]1C(=O)C=C(Nc2cccc(OC(F)(F)F)c2)C[C@H]1C | 10,088,796 | -0.17 | 1 | InChI=1S/C16H16F3NO4/c1-9-6-11(8-13(21)14(9)15(22)23-2)20-10-4-3-5-12(7-10)24-16(17,18)19/h3-5,7-9,14,20H,6H2,1-2H3/t9-,14+/m1/s1 | null | R8| | training | null | 58 | 27 |
B3DB_classification_554 | dm5 | null | COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cc2)C[C@@H]1C | null | 0 | 1 | InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3/t9-,14-/m0/s1 | null | R2|R2|R25|R27|R46| | training | null | 58 | 27 |
B3DB_classification_599 | nimodipine | 3-o-(2-methoxyethyl) 5-o-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 | 4,497 | 0.08 | 1 | InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3 | null | R20|R25| | training | null | 58 | 27 |
B3DB_classification_1633 | felodipine | 5-o-ethyl 3-o-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl | 3,333 | null | 0 | InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3 | -1 | R1|R7|R19|R6|R14|R27|R27|R29|R30| | training | null | 58 | 27 |
B3DB_classification_3338 | (r)-nicardipine | 5-o-[2-[benzyl(methyl)amino]ethyl] 3-o-methyl (4r)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 | 6,603,948 | null | 0 | InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3/t24-/m1/s1 | -1 | R13| | training | null | 58 | 27 |
B3DB_classification_3340 | null | null | COC(=O)[C@@H]1C(O)=CC(Nc2ccc(Cl)cc2)=C[C@@H]1C | null | null | 1 | InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-9,14,17-18H,1-2H3/t9-,14-/m0/s1 | -1 | R13| | training | null | 58 | 27 |
B3DB_classification_3341 | null | null | COC(=O)[C@@H]1C(O)=CC(Nc2cccc(OC(F)(F)F)c2)=C[C@@H]1C | null | null | 1 | InChI=1S/C16H16F3NO4/c1-9-6-11(8-13(21)14(9)15(22)23-2)20-10-4-3-5-12(7-10)24-16(17,18)19/h3-9,14,20-21H,1-2H3/t9-,14-/m0/s1 | -1 | R13| | training | null | 58 | 27 |
B3DB_classification_3342 | null | null | COC(=O)[C@@H]1C(O)=CC(Nc2cccc([N+](=O)[O-])c2)=C[C@@H]1C | null | null | 1 | InChI=1S/C15H16N2O5/c1-9-6-11(8-13(18)14(9)15(19)22-2)16-10-4-3-5-12(7-10)17(20)21/h3-9,14,16,18H,1-2H3/t9-,14-/m0/s1 | -1 | R13| | training | null | 58 | 27 |
B3DB_classification_5228 | 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester | diethyl 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C | 68,733 | null | 0 | InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3 | null | R14| | training | null | 58 | 27 |
B3DB_classification_5229 | amlodipine besylate | 3-o-ethyl 5-o-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate | CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl | 2,162 | null | 0 | InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 | null | R14|R15| | training | null | 58 | 27 |
B3DB_classification_5284 | lercanidipine | 5-o-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-o-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1 | 65,866 | null | 0 | InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3 | null | R14| | training | null | 58 | 27 |
B3DB_classification_5506 | nisoldipine | 3-o-methyl 5-o-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-] | 4,499 | null | 0 | InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3 | null | R15| | training | null | 58 | 27 |
B3DB_classification_5689 | clevidipine | 5-o-(butanoyloxymethyl) 3-o-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate | CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl | 153,994 | null | 0 | InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3 | null | R23| | training | null | 58 | 27 |
B3DB_classification_6467 | (s)-nicardipine | 5-o-[2-[benzyl(methyl)amino]ethyl] 3-o-methyl (4s)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 | 6,604,415 | null | 0 | InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3/t24-/m0/s1 | null | R24|R27|R30| | training | null | 58 | 27 |
B3DB_classification_7167 | felodipine | 5-o-ethyl 3-o-methyl (4r)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl | 636,806 | null | 0 | InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3/t15-/m1/s1 | null | R27|R30| | training | null | 58 | 27 |
B3DB_classification_7168 | nitrendipine | 5-o-ethyl 3-o-methyl (4r)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 | 157,704 | null | 0 | InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3/t16-/m1/s1 | null | R27|R30| | training | null | 58 | 27 |
B3DB_classification_7169 | lacidipine | diethyl 2,6-dimethyl-4-[2-[(e)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C | 5,311,217 | null | 1 | InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+ | null | R27| | training | null | 58 | 27 |
B3DB_classification_7354 | (r)-nilvadipine | 3-o-methyl 5-o-propan-2-yl (4r)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 | 10,000,147 | null | 1 | InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3/t16-/m1/s1 | null | R27| | training | null | 58 | 27 |
B3DB_classification_7355 | mmv001493 | 3-o-methyl 5-o-propan-2-yl (4s)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate | COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc2nonc12 | 158,617 | null | 1 | InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3/t16-/m0/s1 | null | R27| | training | null | 58 | 27 |
B3DB_classification_7356 | (s)-nisoldipine | 3-o-methyl 5-o-(2-methylpropyl) (4s)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)[C@H]1c1ccccc1[N+](=O)[O-] | 25,273,563 | null | 1 | InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3/t18-/m0/s1 | null | R27| | training | null | 58 | 27 |
B3DB_classification_7357 | null | null | COC(=O)C1=C(C)NC(C)=C(OC(C)=O)[C@H]1c1ccccc1[N+](=O)[O-] | null | null | 1 | InChI=1S/C17H18N2O6/c1-9-14(17(21)24-4)15(16(10(2)18-9)25-11(3)20)12-7-5-6-8-13(12)19(22)23/h5-8,15,18H,1-4H3/t15-/m0/s1 | null | R27| | training | null | 58 | 27 |
B3DB_classification_7364 | null | null | COC(=O)c1c(C)cc([N+](=O)[O-])c(C(=O)OCCN(C)Cc2ccccc2)c1C1C=C(C)NC(C)=C1 | null | null | 1 | InChI=1S/C27H31N3O6/c1-17-13-22(30(33)34)25(27(32)36-12-11-29(4)16-20-9-7-6-8-10-20)24(23(17)26(31)35-5)21-14-18(2)28-19(3)15-21/h6-10,13-15,21,28H,11-12,16H2,1-5H3 | null | R27| | training | null | 58 | 27 |
B3DB_classification_139 | amezinium | 6-methoxy-1-phenylpyridazin-1-ium-4-amine | COc1cc(N)cn[n+]1-c1ccccc1 | 71,927 | -1 | 1 | InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1 | null | R18|R26|R27| | training | null | 59 | 1 |
B3DB_classification_140 | - | null | COc1cc2c(cc1CNC1C3CCN(C3)C1C(c1ccccc1)c1ccccc1)N(S(C)(=O)=O)CC2 | null | -1 | 1 | InChI=1S/C30H35N3O3S/c1-36-27-18-23-14-16-33(37(2,34)35)26(23)17-25(27)19-31-29-24-13-15-32(20-24)30(29)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17-18,24,28-31H,13-16,19-20H2,1-2H3 | null | R2|R2|R4|R8|R25|R40|R46|R47| | training | null | 60 | 53 |
B3DB_classification_159 | 161105-56-2 | 2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-2-ol | COc1ccc(C(C)(C)O)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1 | 6,426,129 | -0.89 | 1 | InChI=1S/C31H38N2O2/c1-31(2,34)26-14-15-27(35-3)25(20-26)21-32-29-24-16-18-33(19-17-24)30(29)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20,24,28-30,32,34H,16-19,21H2,1-3H3 | null | R25|R46|R47|R4|R2|R2|R8|R40| | training | null | 60 | 53 |
B3DB_classification_307 | pfizer compound 14 | n-[(5-methoxy-2-methyl-1-methylsulfonyl-2,3-dihydroindol-6-yl)methyl]-2-phenylpiperidin-3-amine | COc1cc2c(cc1CNC1CCCNC1c1ccccc1)N(S(C)(=O)=O)C(C)C2 | 19,696,654 | -0.42 | 1 | InChI=1S/C23H31N3O3S/c1-16-12-18-14-22(29-2)19(13-21(18)26(16)30(3,27)28)15-25-20-10-7-11-24-23(20)17-8-5-4-6-9-17/h4-6,8-9,13-14,16,20,23-25H,7,10-12,15H2,1-3H3 | null | R25|R46|R47|R4|R2|R2|R8|R27|R40| | training | null | 60 | 53 |
B3DB_classification_326 | pfizer compound 18 | n-(4,5-dimethyl-1,3-thiazol-2-yl)-n-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide | COc1ccc(N(c2nc(C)c(C)s2)S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1 | 19,696,689 | -0.37 | 1 | InChI=1S/C25H32N4O3S2/c1-17-18(2)33-25(28-17)29(34(4,30)31)21-12-13-23(32-3)20(15-21)16-27-22-11-8-14-26-24(22)19-9-6-5-7-10-19/h5-7,9-10,12-13,15,22,24,26-27H,8,11,14,16H2,1-4H3 | null | R2|R2|R8|R25|R27|R46|R47|R4|R40| | training | null | 60 | 53 |
B3DB_classification_392 | pfizer compound 16 | 1-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]pyrrolidin-2-one | COc1ccc(N2CCCC2=O)cc1CNC1CCCNC1c1ccccc1 | 22,620,062 | -0.22 | 1 | InChI=1S/C23H29N3O2/c1-28-21-12-11-19(26-14-6-10-22(26)27)15-18(21)16-25-20-9-5-13-24-23(20)17-7-3-2-4-8-17/h2-4,7-8,11-12,15,20,23-25H,5-6,9-10,13-14,16H2,1H3 | null | R2|R2|R8|R25|R27|R46|R4|R40| | training | null | 60 | 53 |
B3DB_classification_443 | 145741-95-3 | n-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine | COc1ccc(S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1 | 19,696,721 | -0.15 | 1 | InChI=1S/C20H26N2O3S/c1-25-19-11-10-17(26(2,23)24)13-16(19)14-22-18-9-6-12-21-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20-22H,6,9,12,14H2,1-2H3 | null | R2|R2|R8|R27|R40|R25|R46|R47|R4| | training | null | 60 | 53 |
B3DB_classification_623 | pfizer compound 20 | n-[[5-(3,5-dimethylpyrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine | COc1ccc(-n2nc(C)cc2C)cc1CNC1CCCNC1c1ccccc1 | 22,620,075 | 0.11 | 1 | InChI=1S/C24H30N4O/c1-17-14-18(2)28(27-17)21-11-12-23(29-3)20(15-21)16-26-22-10-7-13-25-24(22)19-8-5-4-6-9-19/h4-6,8-9,11-12,14-15,22,24-26H,7,10,13,16H2,1-3H3 | null | R2|R2|R8|R25|R27|R46|R47|R4|R40| | training | null | 60 | 53 |
B3DB_classification_690 | gr 205171, vofopitant | n-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine | COc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCCNC1c1ccccc1 | 122,033 | 0.24 | 1 | InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3 | null | R18|R26|R27| | training | null | 60 | 53 |
B3DB_classification_732 | - | null | Cc1nc2cc(CNC3CCCNC3c3ccccc3)c(OC(C)C)cc2s1 | null | 0.32 | 1 | InChI=1S/C23H29N3OS/c1-15(2)27-21-13-22-20(26-16(3)28-22)12-18(21)14-25-19-10-7-11-24-23(19)17-8-5-4-6-9-17/h4-6,8-9,12-13,15,19,23-25H,7,10-11,14H2,1-3H3 | null | R2|R2|R8|R27|R40|R4|R25|R46|R47| | training | null | 60 | 53 |
B3DB_classification_751 | 161499-49-6 | n-[[2-methoxy-5-(1,3-thiazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine | COc1ccc(-c2nccs2)cc1CNC1CCCNC1c1ccccc1 | 9,907,851 | 0.36 | 1 | InChI=1S/C22H25N3OS/c1-26-20-10-9-17(22-24-12-13-27-22)14-18(20)15-25-19-8-5-11-23-21(19)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14,19,21,23,25H,5,8,11,15H2,1H3 | null | R25|R46|R47|R4|R2|R2|R8|R27|R40| | training | null | 60 | 53 |
B3DB_classification_756 | 135095-42-0 | 2-benzhydryl-n-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine | COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1 | 9,931,510 | 0.37 | 1 | InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3 | null | R2|R2|R8|R25|R27|R46|R47|R4|R40| | training | null | 60 | 53 |
B3DB_classification_763 | l015600 | n-[(5-methoxy-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine | COc1cc2c(c(CNC3CCCNC3c3ccccc3)c1)OCC2 | 44,213,642 | 0.39 | 1 | InChI=1S/C21H26N2O2/c1-24-18-12-16-9-11-25-21(16)17(13-18)14-23-19-8-5-10-22-20(19)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22-23H,5,8-11,14H2,1H3 | null | R2|R2|R8|R27|R43|R47| | training | null | 60 | 53 |
B3DB_classification_766 | null | null | COc1cc2c(c(CN[C@H]3CCCN[C@@H]3c3ccccc3)c1)OCC2 | null | 0.39 | 1 | InChI=1S/C21H26N2O2/c1-24-18-12-16-9-11-25-21(16)17(13-18)14-23-19-8-5-10-22-20(19)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22-23H,5,8-11,14H2,1H3/t19-,20+/m0/s1 | null | R48| | training | null | 60 | 53 |
B3DB_classification_788 | pfizer compound 11 | 2-phenyl-n-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine | CC(C)Oc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1 | 9,866,153 | 0.41 | 1 | InChI=1S/C22H27F3N2O2/c1-15(2)28-20-11-10-18(29-22(23,24)25)13-17(20)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,26-27H,6,9,12,14H2,1-2H3 | null | R2|R2|R8|R25|R27|R47|R4|R40| | training | null | 60 | 53 |
B3DB_classification_808 | 147116-67-4 | 2-benzhydryl-n-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine | COc1ccc(C(C)(C)C)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1 | 17,905,241 | 0.46 | 1 | InChI=1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3 | null | R25|R46|R47|R4|R2|R2|R8|R27|R40| | training | null | 60 | 53 |
B3DB_classification_812 | pfizer compound 17 | n-[(6-methoxy-2-methyl-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine | COc1cc2sc(C)nc2cc1CNC1CCCNC1c1ccccc1 | 22,620,050 | 0.48 | 1 | InChI=1S/C21H25N3OS/c1-14-24-18-11-16(19(25-2)12-20(18)26-14)13-23-17-9-6-10-22-21(17)15-7-4-3-5-8-15/h3-5,7-8,11-12,17,21-23H,6,9-10,13H2,1-2H3 | null | R2|R2|R8|R27|R40|R25|R46|R47|R4| | training | null | 60 | 53 |
B3DB_classification_813 | pfizer compound 1 | 2-benzhydryl-n-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine | COc1ccc(C(C)C)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1 | 6,426,143 | 0.48 | 1 | InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3 | null | R2|R2|R8|R27|R40|R25|R46|R47|R4| | training | null | 60 | 53 |
B3DB_classification_819 | pfizer compound 19 | n-[(6-methoxy-2-methyl-1,3-benzoxazol-5-yl)methyl]-2-phenylpiperidin-3-amine | COc1cc2oc(C)nc2cc1CNC1CCCNC1c1ccccc1 | 22,620,080 | 0.49 | 1 | InChI=1S/C21H25N3O2/c1-14-24-18-11-16(19(25-2)12-20(18)26-14)13-23-17-9-6-10-22-21(17)15-7-4-3-5-8-15/h3-5,7-8,11-12,17,21-23H,6,9-10,13H2,1-2H3 | null | R25|R46|R47|R4|R2|R2|R8|R27|R40| | training | null | 60 | 53 |
B3DB_classification_877 | pfizer compound 24 | n-[(2-cyclopropyl-6-methoxy-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine | COc1cc2sc(C3CC3)nc2cc1CNC1CCCNC1c1ccccc1 | 22,620,085 | 0.62 | 1 | InChI=1S/C23H27N3OS/c1-27-20-13-21-19(26-23(28-21)16-9-10-16)12-17(20)14-25-18-8-5-11-24-22(18)15-6-3-2-4-7-15/h2-4,6-7,12-13,16,18,22,24-25H,5,8-11,14H2,1H3 | null | R2|R2|R8|R25|R27|R46|R47|R4|R40| | training | null | 60 | 53 |
B3DB_classification_879 | 145877-52-7 | n-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine | COc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1 | 9,864,647 | 0.63 | 1 | InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3 | null | R2|R2|R8|R27|R47|R4|R40| | training | null | 60 | 53 |
B3DB_classification_944 | pfizer compound 21 | n-[(2-tert-butyl-6-methoxy-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine | COc1cc2sc(C(C)(C)C)nc2cc1CNC1CCCNC1c1ccccc1 | 22,620,091 | 0.85 | 1 | InChI=1S/C24H31N3OS/c1-24(2,3)23-27-19-13-17(20(28-4)14-21(19)29-23)15-26-18-11-8-12-25-22(18)16-9-6-5-7-10-16/h5-7,9-10,13-14,18,22,25-26H,8,11-12,15H2,1-4H3 | null | R25|R46|R47|R4|R2|R2|R8|R27|R40| | training | null | 60 | 53 |
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