| O7Y | Name: | (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate | Formula: | C38 H43 N5 O9 | SMILES: | C2(=CC(O)CC(Cc1nc(co1)C(N5C(C(OC(C(C=CC(NCC=C2)=O)C)C(C)COC(Nc3ncc4c(c3)cccc4)=O)=O)CCC5)=O)=O)C | InChi: | InChI=1S/C38H43N5O9/c1-23-8-6-14-39-33(46)13-12-24(2)35(25(3)21-51-38(49)42-32-17-26-9-4-5-10-27(26)20-40-32)52-37(48)31-11-7-15-43(31)36(47)30-22-50-34(41-30)19-29(45)18-28(44)16-23/h4-6,8-10,12-13,16-17,20,22,24-25,28,31,35,44H,7,11,14-15,18-19,21H2,1-3H3,(H,39,46)(H,40,42,49)/b8-6+,13-12+,23-16+/t24-,25-,28-,31-,35+/m1/s1 | Definition date: | 2019-06-17 | Last modified: | 2020-06-12 | Release date: | 2020-06-17 | Identifier: | (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate |
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| O8D | Name: | (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone | Formula: | C30 H39 N3 O7 | SMILES: | C2(CC(Cc1nc(co1)C(N3C(C(OC(C(C)C)C(C=CC(=O)NCC=CC(=C2)C)C/C=C)=O)CCC3)=O)=O)O | InChi: | InChI=1S/C30H39N3O7/c1-5-8-21-11-12-26(36)31-13-6-9-20(4)15-22(34)16-23(35)17-27-32-24(18-39-27)29(37)33-14-7-10-25(33)30(38)40-28(21)19(2)3/h5-6,9,11-12,15,18-19,21-22,25,28,34H,1,7-8,10,13-14,16-17H2,2-4H3,(H,31,36)/b9-6+,12-11+,20-15+/t21-,22-,25-,28-/m1/s1 | Definition date: | 2019-06-18 | Last modified: | 2020-06-12 | Release date: | 2020-06-17 | Identifier: | (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone |
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| O8J | Name: | (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone | Formula: | C28 H37 N3 O7 | SMILES: | C2(=CC(CC(Cc1nc(co1)C(N3C(C(=O)OC(C(C=CC(NCC=C2)=O)C)C(C)C)CCC3)=O)=O)O)C | InChi: | InChI=1S/C28H37N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7,9-10,13,16-17,19-20,23,26,32H,6,8,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,23-,26-/m1/s1 | Definition date: | 2019-06-18 | Last modified: | 2020-06-12 | Release date: | 2020-06-17 | Identifier: | (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone |
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| O8P | Name: | (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl (2-bromopyridin-4-yl)carbamate | Formula: | C34 H40 Br N5 O9 | SMILES: | C3(CC(Cc1nc(co1)C(N4C(C(=O)OC(C(COC(Nc2cc(Br)ncc2)=O)C)C(C=CC(NCC=CC(=C3)C)=O)C)CCC4)=O)=O)O | InChi: | InChI=1S/C34H40BrN5O9/c1-20-6-4-11-37-29(43)9-8-21(2)31(22(3)18-48-34(46)38-23-10-12-36-28(35)15-23)49-33(45)27-7-5-13-40(27)32(44)26-19-47-30(39-26)17-25(42)16-24(41)14-20/h4,6,8-10,12,14-15,19,21-22,24,27,31,41H,5,7,11,13,16-18H2,1-3H3,(H,37,43)(H,36,38,46)/b6-4+,9-8+,20-14+/t21-,22-,24-,27-,31+/m1/s1 | Definition date: | 2019-06-18 | Last modified: | 2020-06-12 | Release date: | 2020-06-17 | Identifier: | (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl (2-bromopyridin-4-yl)carbamate |
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| O8S | Name: | (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl [4-(trifluoromethyl)phenyl]carbamate | Formula: | C36 H41 F3 N4 O9 | SMILES: | C2(=CC(CC(Cc1nc(co1)C(N4C(C(=O)OC(C(C=CC(NCC=C2)=O)C)C(C)COC(=O)Nc3ccc(C(F)(F)F)cc3)CCC4)=O)=O)O)C | InChi: | InChI=1S/C36H41F3N4O9/c1-21-6-4-14-40-30(46)13-8-22(2)32(23(3)19-51-35(49)41-25-11-9-24(10-12-25)36(37,38)39)52-34(48)29-7-5-15-43(29)33(47)28-20-50-31(42-28)18-27(45)17-26(44)16-21/h4,6,8-13,16,20,22-23,26,29,32,44H,5,7,14-15,17-19H2,1-3H3,(H,40,46)(H,41,49)/b6-4+,13-8+,21-16+/t22-,23-,26-,29-,32+/m1/s1 | Definition date: | 2019-06-18 | Last modified: | 2020-06-12 | Release date: | 2020-06-17 | Identifier: | (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl [4-(trifluoromethyl)phenyl]carbamate |
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| O8V | Name: | (2S)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate | Formula: | C38 H43 N5 O9 | SMILES: | C4(O)C=C(C=CCNC(C=CC(C)C(C(C)COC(=O)Nc1ncc2c(c1)cccc2)OC(C3CCCN3C(c5coc(CC(C4)=O)n5)=O)=O)=O)C | InChi: | InChI=1S/C38H43N5O9/c1-23-8-6-14-39-33(46)13-12-24(2)35(25(3)21-51-38(49)42-32-17-26-9-4-5-10-27(26)20-40-32)52-37(48)31-11-7-15-43(31)36(47)30-22-50-34(41-30)19-29(45)18-28(44)16-23/h4-6,8-10,12-13,16-17,20,22,24-25,28,31,35,44H,7,11,14-15,18-19,21H2,1-3H3,(H,39,46)(H,40,42,49)/b8-6+,13-12+,23-16+/t24-,25+,28-,31-,35+/m1/s1 | Definition date: | 2019-06-18 | Last modified: | 2020-06-12 | Release date: | 2020-06-17 | Identifier: | (2S)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate |
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| R0Y | Name: | (2E)-1-[(1S)-1-cyclopropyl-6,7-dimethoxy-3,4-dihydrophthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one | Formula: | C29 H32 N6 O5 | SMILES: | c1(nc(N)ncc1Cc2cc(c(c(c2)OC)OC)[C@H]=CC(=O)N3C(c4c(C=N3)cc(c(c4)OC)OC)C5CC5)N | InChi: | InChI=1S/C29H32N6O5/c1-37-22-12-19-15-33-35(26(17-5-6-17)21(19)13-23(22)38-2)25(36)8-7-18-9-16(11-24(39-3)27(18)40-4)10-20-14-32-29(31)34-28(20)30/h7-9,11-15,17,26H,5-6,10H2,1-4H3,(H4,30,31,32,34)/b8-7+/t26-/m0/s1 | Definition date: | 2020-01-22 | Last modified: | 2020-06-12 | Release date: | 2020-06-17 | Identifier: | (2E)-1-[(1S)-1-cyclopropyl-6,7-dimethoxyphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one |
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| R6T | Name: | 9-oxo-9H-fluorene-4-carboxamide | Formula: | C14 H9 N O2 | SMILES: | O=C(c2cccc3C(=O)c1ccccc1c23)N | InChi: | InChI=1S/C14H9NO2/c15-14(17)11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)16/h1-7H,(H2,15,17) | Definition date: | 2019-10-25 | Last modified: | 2020-06-12 | Release date: | 2020-06-17 | Identifier: | 9-oxo-9H-fluorene-4-carboxamide |
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| R7T | Name: | 4-[(thiophen-2-yl)methyl]benzoic acid | Formula: | C12 H10 O2 S | SMILES: | OC(=O)c1ccc(cc1)Cc2cccs2 | InChi: | InChI=1S/C12H10O2S/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2,(H,13,14) | Definition date: | 2019-10-25 | Last modified: | 2020-06-12 | Release date: | 2020-06-17 | Identifier: | 4-[(thiophen-2-yl)methyl]benzoic acid |
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| HEO | Name: | HEME O | Formula: | C49 H58 Fe N4 O5 | SMILES: | [Fe]321N4C5=CC8=[N+]1C(=Cc7n2c(C=C6[N+]3=C(C=C4C(=C5CCC(=O)O)C)C(=C6C(O)CCC=C(/CCC=C(CCC=C(C)C)C)C)C)c(c7C=C)C)C(=C8CCC(=O)O)C | InChi: | InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40 | Definition date: | 2000-09-28 | Last modified: | 2020-06-11 | Identifier: | [3,3'-{7-ethenyl-12-[(1S,4Z,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}di(propanoato)(2-)]iron(2+) |
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| R3Y | Name: | 1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione | Formula: | C23 H21 Cl F N3 O3 S | SMILES: | Cc4cc(Cl)cc(c2ccnc3cc(CN1C(CCC1=O)=O)sc23)c4OC5CNCC5F | InChi: | InChI=1S/C23H21ClFN3O3S/c1-12-6-13(24)7-16(22(12)31-19-10-26-9-17(19)25)15-4-5-27-18-8-14(32-23(15)18)11-28-20(29)2-3-21(28)30/h4-8,17,19,26H,2-3,9-11H2,1H3/t17-,19+/m0/s1 | Definition date: | 2020-01-29 | Last modified: | 2020-06-08 | Release date: | 2020-04-29 | Identifier: | 1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}pyrrolidine-2,5-dione |
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| R44 | Name: | 1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione | Formula: | C25 H23 Cl N4 O4 S | SMILES: | c1(Cl)cc(c2c(c1)CC(O2)C(N3CCNCC3)=O)c5ccnc6cc(CN4C(=O)CCC4=O)sc56 | InChi: | InChI=1S/C25H23ClN4O4S/c26-15-9-14-10-20(25(33)29-7-5-27-6-8-29)34-23(14)18(11-15)17-3-4-28-19-12-16(35-24(17)19)13-30-21(31)1-2-22(30)32/h3-4,9,11-12,20,27H,1-2,5-8,10,13H2/t20-/m1/s1 | Definition date: | 2020-01-29 | Last modified: | 2020-06-08 | Release date: | 2020-04-29 | Identifier: | 1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione |
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| UPD | Name: | 1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide | Formula: | C14 H19 N3 O3 | SMILES: | N(c1cnc(cc1)OC)C(C2CCN(C(C)=O)CC2)=O | InChi: | InChI=1S/C14H19N3O3/c1-10(18)17-7-5-11(6-8-17)14(19)16-12-3-4-13(20-2)15-9-12/h3-4,9,11H,5-8H2,1-2H3,(H,16,19) | Definition date: | 2020-05-26 | Last modified: | 2020-06-05 | Release date: | 2020-06-10 | Identifier: | 1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide |
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| UPJ | Name: | 1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide | Formula: | C15 H20 N2 O2 | SMILES: | N(c1ccccc1)(C)C(C2CCN(C(C)=O)CC2)=O | InChi: | InChI=1S/C15H20N2O2/c1-12(18)17-10-8-13(9-11-17)15(19)16(2)14-6-4-3-5-7-14/h3-7,13H,8-11H2,1-2H3 | Definition date: | 2020-05-26 | Last modified: | 2020-06-05 | Release date: | 2020-06-10 | Identifier: | 1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide |
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| UQJ | Name: | 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide | Formula: | C6 H7 F2 N3 O | SMILES: | NC(=O)c1c(C(F)F)nn(c1)C | InChi: | InChI=1S/C6H7F2N3O/c1-11-2-3(6(9)12)4(10-11)5(7)8/h2,5H,1H3,(H2,9,12) | Definition date: | 2020-05-27 | Last modified: | 2020-06-05 | Release date: | 2020-06-10 | Identifier: | 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide |
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| UQM | Name: | N-[4-(2-amino-2-oxoethyl)phenyl]acetamide | Formula: | C10 H12 N2 O2 | SMILES: | NC(Cc1ccc(NC(C)=O)cc1)=O | InChi: | InChI=1S/C10H12N2O2/c1-7(13)12-9-4-2-8(3-5-9)6-10(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13) | Definition date: | 2020-05-27 | Last modified: | 2020-06-05 | Release date: | 2020-06-10 | Identifier: | N-[4-(2-amino-2-oxoethyl)phenyl]acetamide |
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| UQS | Name: | N-[(2-fluorophenyl)methyl]-1H-pyrazol-4-amine | Formula: | C10 H10 F N3 | SMILES: | n2ncc(NCc1ccccc1F)c2 | InChi: | InChI=1S/C10H10FN3/c11-10-4-2-1-3-8(10)5-12-9-6-13-14-7-9/h1-4,6-7,12H,5H2,(H,13,14) | Definition date: | 2020-05-27 | Last modified: | 2020-06-05 | Release date: | 2020-06-10 | Identifier: | N-[(2-fluorophenyl)methyl]-1H-pyrazol-4-amine |
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| UQV | Name: | [2-(acetylamino)phenyl]acetic acid | Formula: | C10 H11 N O3 | SMILES: | c1ccc(CC(=O)O)c(NC(C)=O)c1 | InChi: | InChI=1S/C10H11NO3/c1-7(12)11-9-5-3-2-4-8(9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14) | Definition date: | 2020-05-27 | Last modified: | 2020-06-05 | Release date: | 2020-06-10 | Identifier: | [2-(acetylamino)phenyl]acetic acid |
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| UQY | Name: | 1-(methylamino)cyclopentane-1-carboxamide | Formula: | C7 H14 N2 O | SMILES: | NC(=O)C1(CCCC1)NC | InChi: | InChI=1S/C7H14N2O/c1-9-7(6(8)10)4-2-3-5-7/h9H,2-5H2,1H3,(H2,8,10) | Definition date: | 2020-05-27 | Last modified: | 2020-06-05 | Release date: | 2020-06-10 | Identifier: | 1-(methylamino)cyclopentane-1-carboxamide |
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| UR1 | Name: | 3-fluoro-5-methylbenzene-1-sulfonamide | Formula: | C7 H8 F N O2 S | SMILES: | c1c(S(N)(=O)=O)cc(C)cc1F | InChi: | InChI=1S/C7H8FNO2S/c1-5-2-6(8)4-7(3-5)12(9,10)11/h2-4H,1H3,(H2,9,10,11) | Definition date: | 2020-05-27 | Last modified: | 2020-06-05 | Release date: | 2020-06-10 | Identifier: | 3-fluoro-5-methylbenzene-1-sulfonamide |
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| UR7 | Name: | 1-(3-fluoro-4-methylphenyl)methanesulfonamide | Formula: | C8 H10 F N O2 S | SMILES: | c1(cc(F)c(C)cc1)CS(N)(=O)=O | InChi: | InChI=1S/C8H10FNO2S/c1-6-2-3-7(4-8(6)9)5-13(10,11)12/h2-4H,5H2,1H3,(H2,10,11,12) | Definition date: | 2020-05-27 | Last modified: | 2020-06-05 | Release date: | 2020-06-10 | Identifier: | 1-(3-fluoro-4-methylphenyl)methanesulfonamide |
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| US7 | Name: | 1-[4-(methylsulfonyl)phenyl]piperazine | Formula: | C11 H16 N2 O2 S | SMILES: | N2CCN(c1ccc(S(=O)(C)=O)cc1)CC2 | InChi: | InChI=1S/C11H16N2O2S/c1-16(14,15)11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3 | Definition date: | 2020-05-28 | Last modified: | 2020-06-05 | Release date: | 2020-06-10 | Identifier: | 1-[4-(methylsulfonyl)phenyl]piperazine |
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| USA | Name: | (E)-1-(1H-imidazol-2-yl)methanimine | Formula: | C4 H5 N3 | SMILES: | n1ccnc1/C=N | InChi: | InChI=1S/C4H5N3/c5-3-4-6-1-2-7-4/h1-3,5H,(H,6,7)/b5-3+ | Definition date: | 2020-05-28 | Last modified: | 2020-06-05 | Release date: | 2020-06-10 | Identifier: | (E)-1-(1H-imidazol-2-yl)methanimine |
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| USD | Name: | (E)-1-(pyrimidin-2-yl)methanimine | Formula: | C5 H5 N3 | SMILES: | n1cccnc1/C=N | InChi: | InChI=1S/C5H5N3/c6-4-5-7-2-1-3-8-5/h1-4,6H/b6-4+ | Definition date: | 2020-05-28 | Last modified: | 2020-06-05 | Release date: | 2020-06-10 | Identifier: | (E)-1-(pyrimidin-2-yl)methanimine |
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| USJ | Name: | (1S,3S)-2-methyl-2,3-dihydro-1H-isoindole-1,3-diol | Formula: | C9 H11 N O2 | SMILES: | c1cc2c(cc1)C(N(C2O)C)O | InChi: | InChI=1S/C9H11NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8-9,11-12H,1H3/t8-,9-/m0/s1 | Definition date: | 2020-05-29 | Last modified: | 2020-06-05 | Release date: | 2020-06-10 | Identifier: | (1S,3S)-2-methyl-2,3-dihydro-1H-isoindole-1,3-diol |
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